USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=12 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 40:sc= 0.375 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 -156:sc= 0 (180deg=-0.216) USER MOD Single : A 17 THR OG1 : rot 100:sc= -1.09 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=-0.021) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.193 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 0.644 -18.146 -3.261 1.00 0.00 N ATOM 2 CA GLY A 1 1.516 -17.586 -2.246 1.00 0.00 C ATOM 3 C GLY A 1 2.431 -16.510 -2.795 1.00 0.00 C ATOM 4 O GLY A 1 3.549 -16.795 -3.225 1.00 0.00 O ATOM 0 H1 GLY A 1 0.039 -18.877 -2.834 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.048 -17.393 -3.661 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.219 -18.570 -4.017 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.910 -17.168 -1.442 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.119 -18.383 -1.810 1.00 0.00 H new ATOM 8 N SER A 2 1.956 -15.269 -2.784 1.00 0.00 N ATOM 9 CA SER A 2 2.736 -14.146 -3.290 1.00 0.00 C ATOM 10 C SER A 2 2.866 -13.053 -2.234 1.00 0.00 C ATOM 11 O SER A 2 1.966 -12.854 -1.418 1.00 0.00 O ATOM 12 CB SER A 2 2.090 -13.576 -4.553 1.00 0.00 C ATOM 13 OG SER A 2 2.383 -14.379 -5.684 1.00 0.00 O ATOM 0 H SER A 2 1.034 -15.016 -2.430 1.00 0.00 H new ATOM 0 HA SER A 2 3.734 -14.511 -3.534 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.010 -13.515 -4.417 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.448 -12.560 -4.722 1.00 0.00 H new ATOM 0 HG SER A 2 1.957 -13.994 -6.478 1.00 0.00 H new ATOM 19 N SER A 3 3.992 -12.347 -2.256 1.00 0.00 N ATOM 20 CA SER A 3 4.242 -11.277 -1.297 1.00 0.00 C ATOM 21 C SER A 3 3.950 -9.914 -1.917 1.00 0.00 C ATOM 22 O SER A 3 4.724 -9.409 -2.728 1.00 0.00 O ATOM 23 CB SER A 3 5.691 -11.328 -0.810 1.00 0.00 C ATOM 24 OG SER A 3 6.595 -11.361 -1.901 1.00 0.00 O ATOM 0 H SER A 3 4.745 -12.497 -2.927 1.00 0.00 H new ATOM 0 HA SER A 3 3.575 -11.421 -0.447 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.899 -10.458 -0.187 1.00 0.00 H new ATOM 0 HB3 SER A 3 5.837 -12.209 -0.186 1.00 0.00 H new ATOM 0 HG SER A 3 6.280 -10.757 -2.606 1.00 0.00 H new ATOM 30 N GLY A 4 2.823 -9.323 -1.528 1.00 0.00 N ATOM 31 CA GLY A 4 2.447 -8.024 -2.055 1.00 0.00 C ATOM 32 C GLY A 4 1.017 -7.653 -1.715 1.00 0.00 C ATOM 33 O GLY A 4 0.266 -7.196 -2.577 1.00 0.00 O ATOM 0 H GLY A 4 2.165 -9.721 -0.858 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.121 -7.265 -1.657 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.571 -8.025 -3.138 1.00 0.00 H new ATOM 37 N SER A 5 0.639 -7.851 -0.457 1.00 0.00 N ATOM 38 CA SER A 5 -0.712 -7.538 -0.007 1.00 0.00 C ATOM 39 C SER A 5 -1.133 -6.147 -0.471 1.00 0.00 C ATOM 40 O SER A 5 -2.219 -5.964 -1.017 1.00 0.00 O ATOM 41 CB SER A 5 -0.798 -7.628 1.518 1.00 0.00 C ATOM 42 OG SER A 5 -2.011 -7.071 1.994 1.00 0.00 O ATOM 0 H SER A 5 1.249 -8.227 0.269 1.00 0.00 H new ATOM 0 HA SER A 5 -1.392 -8.268 -0.446 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.726 -8.670 1.829 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.047 -7.103 1.965 1.00 0.00 H new ATOM 0 HG SER A 5 -2.042 -7.142 2.971 1.00 0.00 H new ATOM 48 N SER A 6 -0.260 -5.169 -0.248 1.00 0.00 N ATOM 49 CA SER A 6 -0.541 -3.792 -0.639 1.00 0.00 C ATOM 50 C SER A 6 -0.036 -3.515 -2.052 1.00 0.00 C ATOM 51 O SER A 6 -0.700 -2.844 -2.840 1.00 0.00 O ATOM 52 CB SER A 6 0.108 -2.817 0.346 1.00 0.00 C ATOM 53 OG SER A 6 -0.381 -3.020 1.660 1.00 0.00 O ATOM 0 H SER A 6 0.646 -5.304 0.200 1.00 0.00 H new ATOM 0 HA SER A 6 -1.621 -3.649 -0.623 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.190 -2.948 0.333 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.093 -1.792 0.034 1.00 0.00 H new ATOM 0 HG SER A 6 0.050 -2.386 2.271 1.00 0.00 H new ATOM 59 N GLY A 7 1.145 -4.039 -2.365 1.00 0.00 N ATOM 60 CA GLY A 7 1.720 -3.838 -3.683 1.00 0.00 C ATOM 61 C GLY A 7 2.515 -2.551 -3.778 1.00 0.00 C ATOM 62 O GLY A 7 2.190 -1.670 -4.575 1.00 0.00 O ATOM 0 H GLY A 7 1.714 -4.599 -1.730 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.368 -4.680 -3.926 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.922 -3.825 -4.426 1.00 0.00 H new ATOM 66 N LEU A 8 3.558 -2.440 -2.963 1.00 0.00 N ATOM 67 CA LEU A 8 4.402 -1.249 -2.957 1.00 0.00 C ATOM 68 C LEU A 8 5.829 -1.596 -2.548 1.00 0.00 C ATOM 69 O LEU A 8 6.077 -2.562 -1.825 1.00 0.00 O ATOM 70 CB LEU A 8 3.827 -0.198 -2.007 1.00 0.00 C ATOM 71 CG LEU A 8 2.418 0.299 -2.328 1.00 0.00 C ATOM 72 CD1 LEU A 8 1.739 0.829 -1.073 1.00 0.00 C ATOM 73 CD2 LEU A 8 2.463 1.372 -3.405 1.00 0.00 C ATOM 0 H LEU A 8 3.840 -3.160 -2.298 1.00 0.00 H new ATOM 0 HA LEU A 8 4.423 -0.842 -3.968 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.823 -0.612 -0.999 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.499 0.660 -1.997 1.00 0.00 H new ATOM 0 HG LEU A 8 1.835 -0.541 -2.705 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.737 1.178 -1.321 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.672 0.033 -0.332 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.321 1.656 -0.666 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.451 1.714 -3.621 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.063 2.212 -3.056 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.907 0.960 -4.311 1.00 0.00 H new ATOM 85 N PRO A 9 6.792 -0.790 -3.019 1.00 0.00 N ATOM 86 CA PRO A 9 8.212 -0.989 -2.713 1.00 0.00 C ATOM 87 C PRO A 9 8.538 -0.690 -1.254 1.00 0.00 C ATOM 88 O PRO A 9 7.701 -0.171 -0.516 1.00 0.00 O ATOM 89 CB PRO A 9 8.918 0.008 -3.635 1.00 0.00 C ATOM 90 CG PRO A 9 7.905 1.070 -3.889 1.00 0.00 C ATOM 91 CD PRO A 9 6.570 0.379 -3.886 1.00 0.00 C ATOM 0 HA PRO A 9 8.521 -2.023 -2.866 1.00 0.00 H new ATOM 0 HB2 PRO A 9 9.812 0.418 -3.165 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.235 -0.467 -4.563 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.947 1.841 -3.120 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.087 1.562 -4.844 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.784 1.025 -3.495 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.269 0.083 -4.891 1.00 0.00 H new ATOM 99 N GLU A 10 9.759 -1.019 -0.846 1.00 0.00 N ATOM 100 CA GLU A 10 10.195 -0.784 0.526 1.00 0.00 C ATOM 101 C GLU A 10 10.147 0.703 0.865 1.00 0.00 C ATOM 102 O GLU A 10 10.515 1.548 0.051 1.00 0.00 O ATOM 103 CB GLU A 10 11.613 -1.320 0.734 1.00 0.00 C ATOM 104 CG GLU A 10 12.680 -0.517 0.010 1.00 0.00 C ATOM 105 CD GLU A 10 14.085 -0.913 0.417 1.00 0.00 C ATOM 106 OE1 GLU A 10 14.332 -1.063 1.631 1.00 0.00 O ATOM 107 OE2 GLU A 10 14.939 -1.075 -0.481 1.00 0.00 O ATOM 0 H GLU A 10 10.464 -1.449 -1.445 1.00 0.00 H new ATOM 0 HA GLU A 10 9.513 -1.313 1.192 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.837 -1.327 1.801 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.655 -2.354 0.393 1.00 0.00 H new ATOM 0 HG2 GLU A 10 12.565 -0.654 -1.065 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.532 0.543 0.214 1.00 0.00 H new ATOM 114 N GLY A 11 9.689 1.015 2.074 1.00 0.00 N ATOM 115 CA GLY A 11 9.601 2.400 2.500 1.00 0.00 C ATOM 116 C GLY A 11 8.264 3.026 2.158 1.00 0.00 C ATOM 117 O GLY A 11 7.695 3.767 2.960 1.00 0.00 O ATOM 0 H GLY A 11 9.377 0.333 2.766 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.761 2.457 3.577 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.399 2.974 2.028 1.00 0.00 H new ATOM 121 N TRP A 12 7.762 2.731 0.964 1.00 0.00 N ATOM 122 CA TRP A 12 6.484 3.273 0.518 1.00 0.00 C ATOM 123 C TRP A 12 5.323 2.588 1.231 1.00 0.00 C ATOM 124 O TRP A 12 5.200 1.364 1.201 1.00 0.00 O ATOM 125 CB TRP A 12 6.338 3.107 -0.996 1.00 0.00 C ATOM 126 CG TRP A 12 7.141 4.100 -1.781 1.00 0.00 C ATOM 127 CD1 TRP A 12 8.434 3.961 -2.198 1.00 0.00 C ATOM 128 CD2 TRP A 12 6.703 5.382 -2.245 1.00 0.00 C ATOM 129 NE1 TRP A 12 8.828 5.081 -2.890 1.00 0.00 N ATOM 130 CE2 TRP A 12 7.784 5.966 -2.934 1.00 0.00 C ATOM 131 CE3 TRP A 12 5.505 6.093 -2.146 1.00 0.00 C ATOM 132 CZ2 TRP A 12 7.699 7.228 -3.519 1.00 0.00 C ATOM 133 CZ3 TRP A 12 5.422 7.344 -2.725 1.00 0.00 C ATOM 134 CH2 TRP A 12 6.512 7.901 -3.406 1.00 0.00 C ATOM 0 H TRP A 12 8.220 2.120 0.288 1.00 0.00 H new ATOM 0 HA TRP A 12 6.461 4.334 0.765 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.645 2.099 -1.275 1.00 0.00 H new ATOM 0 HB3 TRP A 12 5.287 3.206 -1.266 1.00 0.00 H new ATOM 0 HD1 TRP A 12 9.056 3.098 -2.011 1.00 0.00 H new ATOM 0 HE1 TRP A 12 9.749 5.229 -3.304 1.00 0.00 H new ATOM 0 HE3 TRP A 12 4.658 5.672 -1.625 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 8.539 7.660 -4.043 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 4.501 7.903 -2.651 1.00 0.00 H new ATOM 0 HH2 TRP A 12 6.414 8.880 -3.851 1.00 0.00 H new ATOM 145 N GLU A 13 4.474 3.387 1.871 1.00 0.00 N ATOM 146 CA GLU A 13 3.322 2.854 2.591 1.00 0.00 C ATOM 147 C GLU A 13 2.020 3.409 2.021 1.00 0.00 C ATOM 148 O GLU A 13 2.010 4.452 1.369 1.00 0.00 O ATOM 149 CB GLU A 13 3.425 3.193 4.081 1.00 0.00 C ATOM 150 CG GLU A 13 2.667 2.229 4.978 1.00 0.00 C ATOM 151 CD GLU A 13 3.352 0.881 5.096 1.00 0.00 C ATOM 152 OE1 GLU A 13 3.591 0.243 4.049 1.00 0.00 O ATOM 153 OE2 GLU A 13 3.648 0.465 6.235 1.00 0.00 O ATOM 0 H GLU A 13 4.562 4.403 1.906 1.00 0.00 H new ATOM 0 HA GLU A 13 3.318 1.771 2.470 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.475 3.198 4.372 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.045 4.202 4.243 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.563 2.668 5.970 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.660 2.088 4.585 1.00 0.00 H new ATOM 160 N MET A 14 0.924 2.700 2.271 1.00 0.00 N ATOM 161 CA MET A 14 -0.385 3.121 1.783 1.00 0.00 C ATOM 162 C MET A 14 -1.296 3.516 2.942 1.00 0.00 C ATOM 163 O MET A 14 -1.372 2.814 3.951 1.00 0.00 O ATOM 164 CB MET A 14 -1.033 2.000 0.968 1.00 0.00 C ATOM 165 CG MET A 14 -2.372 2.387 0.360 1.00 0.00 C ATOM 166 SD MET A 14 -3.064 1.087 -0.680 1.00 0.00 S ATOM 167 CE MET A 14 -3.719 2.053 -2.039 1.00 0.00 C ATOM 0 H MET A 14 0.916 1.833 2.808 1.00 0.00 H new ATOM 0 HA MET A 14 -0.244 3.991 1.142 1.00 0.00 H new ATOM 0 HB2 MET A 14 -0.353 1.702 0.170 1.00 0.00 H new ATOM 0 HB3 MET A 14 -1.172 1.130 1.609 1.00 0.00 H new ATOM 0 HG2 MET A 14 -3.076 2.621 1.159 1.00 0.00 H new ATOM 0 HG3 MET A 14 -2.249 3.294 -0.232 1.00 0.00 H new ATOM 0 HE1 MET A 14 -4.518 1.497 -2.529 1.00 0.00 H new ATOM 0 HE2 MET A 14 -4.113 2.995 -1.659 1.00 0.00 H new ATOM 0 HE3 MET A 14 -2.925 2.256 -2.757 1.00 0.00 H new ATOM 177 N ARG A 15 -1.984 4.642 2.789 1.00 0.00 N ATOM 178 CA ARG A 15 -2.889 5.130 3.823 1.00 0.00 C ATOM 179 C ARG A 15 -4.025 5.945 3.211 1.00 0.00 C ATOM 180 O ARG A 15 -4.039 6.202 2.007 1.00 0.00 O ATOM 181 CB ARG A 15 -2.124 5.981 4.839 1.00 0.00 C ATOM 182 CG ARG A 15 -0.984 5.241 5.517 1.00 0.00 C ATOM 183 CD ARG A 15 -0.661 5.842 6.877 1.00 0.00 C ATOM 184 NE ARG A 15 -1.476 5.260 7.940 1.00 0.00 N ATOM 185 CZ ARG A 15 -1.625 5.813 9.139 1.00 0.00 C ATOM 186 NH1 ARG A 15 -1.016 6.956 9.425 1.00 0.00 N ATOM 187 NH2 ARG A 15 -2.383 5.224 10.054 1.00 0.00 N ATOM 0 H ARG A 15 -1.932 5.234 1.960 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.319 4.267 4.332 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.726 6.862 4.336 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.819 6.336 5.600 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.250 4.191 5.636 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.098 5.276 4.883 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.394 5.685 7.102 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.823 6.919 6.845 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.957 4.381 7.752 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.432 7.412 8.724 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -1.132 7.379 10.346 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.853 4.345 9.838 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.496 5.650 10.974 1.00 0.00 H new ATOM 201 N PHE A 16 -4.974 6.349 4.049 1.00 0.00 N ATOM 202 CA PHE A 16 -6.114 7.134 3.591 1.00 0.00 C ATOM 203 C PHE A 16 -6.430 8.259 4.572 1.00 0.00 C ATOM 204 O PHE A 16 -6.497 8.043 5.783 1.00 0.00 O ATOM 205 CB PHE A 16 -7.341 6.237 3.415 1.00 0.00 C ATOM 206 CG PHE A 16 -7.207 5.253 2.287 1.00 0.00 C ATOM 207 CD1 PHE A 16 -7.441 5.643 0.978 1.00 0.00 C ATOM 208 CD2 PHE A 16 -6.848 3.939 2.536 1.00 0.00 C ATOM 209 CE1 PHE A 16 -7.318 4.741 -0.061 1.00 0.00 C ATOM 210 CE2 PHE A 16 -6.723 3.032 1.501 1.00 0.00 C ATOM 211 CZ PHE A 16 -6.960 3.433 0.200 1.00 0.00 C ATOM 0 H PHE A 16 -4.976 6.146 5.049 1.00 0.00 H new ATOM 0 HA PHE A 16 -5.855 7.576 2.629 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -7.519 5.693 4.342 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -8.216 6.862 3.239 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -7.723 6.664 0.768 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -6.664 3.619 3.551 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -7.502 5.059 -1.077 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -6.440 2.011 1.709 1.00 0.00 H new ATOM 0 HZ PHE A 16 -6.866 2.725 -0.610 1.00 0.00 H new ATOM 221 N THR A 17 -6.623 9.463 4.042 1.00 0.00 N ATOM 222 CA THR A 17 -6.928 10.623 4.870 1.00 0.00 C ATOM 223 C THR A 17 -8.334 10.526 5.452 1.00 0.00 C ATOM 224 O THR A 17 -9.085 9.603 5.138 1.00 0.00 O ATOM 225 CB THR A 17 -6.806 11.933 4.069 1.00 0.00 C ATOM 226 OG1 THR A 17 -7.761 11.946 3.003 1.00 0.00 O ATOM 227 CG2 THR A 17 -5.403 12.091 3.503 1.00 0.00 C ATOM 0 H THR A 17 -6.573 9.660 3.042 1.00 0.00 H new ATOM 0 HA THR A 17 -6.200 10.633 5.681 1.00 0.00 H new ATOM 0 HB THR A 17 -7.005 12.766 4.743 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.536 12.485 3.265 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.340 13.023 2.941 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.681 12.110 4.320 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.181 11.253 2.842 1.00 0.00 H new ATOM 235 N VAL A 18 -8.683 11.485 6.304 1.00 0.00 N ATOM 236 CA VAL A 18 -10.001 11.510 6.929 1.00 0.00 C ATOM 237 C VAL A 18 -11.102 11.274 5.901 1.00 0.00 C ATOM 238 O VAL A 18 -12.046 10.523 6.149 1.00 0.00 O ATOM 239 CB VAL A 18 -10.259 12.851 7.642 1.00 0.00 C ATOM 240 CG1 VAL A 18 -9.302 13.027 8.810 1.00 0.00 C ATOM 241 CG2 VAL A 18 -10.136 14.008 6.662 1.00 0.00 C ATOM 0 H VAL A 18 -8.072 12.255 6.577 1.00 0.00 H new ATOM 0 HA VAL A 18 -10.017 10.706 7.665 1.00 0.00 H new ATOM 0 HB VAL A 18 -11.276 12.844 8.034 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -9.499 13.980 9.302 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -9.444 12.215 9.523 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -8.275 13.013 8.444 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -10.321 14.947 7.183 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -9.132 14.020 6.238 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -10.866 13.886 5.862 1.00 0.00 H new ATOM 251 N ASP A 19 -10.974 11.918 4.747 1.00 0.00 N ATOM 252 CA ASP A 19 -11.957 11.777 3.679 1.00 0.00 C ATOM 253 C ASP A 19 -11.871 10.394 3.040 1.00 0.00 C ATOM 254 O ASP A 19 -12.884 9.815 2.651 1.00 0.00 O ATOM 255 CB ASP A 19 -11.747 12.858 2.617 1.00 0.00 C ATOM 256 CG ASP A 19 -12.461 14.151 2.958 1.00 0.00 C ATOM 257 OD1 ASP A 19 -13.597 14.083 3.473 1.00 0.00 O ATOM 258 OD2 ASP A 19 -11.884 15.231 2.709 1.00 0.00 O ATOM 0 H ASP A 19 -10.199 12.543 4.527 1.00 0.00 H new ATOM 0 HA ASP A 19 -12.949 11.895 4.114 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -10.680 13.053 2.508 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -12.104 12.492 1.655 1.00 0.00 H new ATOM 263 N GLY A 20 -10.653 9.872 2.933 1.00 0.00 N ATOM 264 CA GLY A 20 -10.457 8.562 2.340 1.00 0.00 C ATOM 265 C GLY A 20 -9.779 8.635 0.985 1.00 0.00 C ATOM 266 O GLY A 20 -10.111 7.875 0.076 1.00 0.00 O ATOM 0 H GLY A 20 -9.799 10.333 3.246 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -9.856 7.949 3.011 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -11.422 8.066 2.234 1.00 0.00 H new ATOM 270 N ILE A 21 -8.828 9.553 0.850 1.00 0.00 N ATOM 271 CA ILE A 21 -8.103 9.723 -0.403 1.00 0.00 C ATOM 272 C ILE A 21 -6.917 8.768 -0.485 1.00 0.00 C ATOM 273 O ILE A 21 -6.154 8.603 0.468 1.00 0.00 O ATOM 274 CB ILE A 21 -7.598 11.167 -0.570 1.00 0.00 C ATOM 275 CG1 ILE A 21 -8.777 12.136 -0.663 1.00 0.00 C ATOM 276 CG2 ILE A 21 -6.713 11.280 -1.803 1.00 0.00 C ATOM 277 CD1 ILE A 21 -9.212 12.691 0.675 1.00 0.00 C ATOM 0 H ILE A 21 -8.542 10.190 1.593 1.00 0.00 H new ATOM 0 HA ILE A 21 -8.804 9.498 -1.207 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.004 11.431 0.305 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -8.506 12.963 -1.319 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -9.621 11.625 -1.127 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.364 12.307 -1.907 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.856 10.614 -1.698 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.284 10.999 -2.688 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -10.052 13.370 0.531 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -9.515 11.872 1.327 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -8.383 13.231 1.132 1.00 0.00 H new ATOM 289 N PRO A 22 -6.755 8.124 -1.650 1.00 0.00 N ATOM 290 CA PRO A 22 -5.661 7.176 -1.886 1.00 0.00 C ATOM 291 C PRO A 22 -4.304 7.866 -1.966 1.00 0.00 C ATOM 292 O PRO A 22 -3.931 8.407 -3.008 1.00 0.00 O ATOM 293 CB PRO A 22 -6.022 6.547 -3.234 1.00 0.00 C ATOM 294 CG PRO A 22 -6.863 7.570 -3.917 1.00 0.00 C ATOM 295 CD PRO A 22 -7.627 8.272 -2.828 1.00 0.00 C ATOM 0 HA PRO A 22 -5.565 6.454 -1.075 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -5.129 6.317 -3.815 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -6.566 5.612 -3.101 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.245 8.273 -4.476 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.541 7.104 -4.631 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.800 9.320 -3.070 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -8.604 7.817 -2.665 1.00 0.00 H new ATOM 303 N TYR A 23 -3.568 7.843 -0.860 1.00 0.00 N ATOM 304 CA TYR A 23 -2.252 8.468 -0.805 1.00 0.00 C ATOM 305 C TYR A 23 -1.238 7.545 -0.135 1.00 0.00 C ATOM 306 O TYR A 23 -1.594 6.720 0.707 1.00 0.00 O ATOM 307 CB TYR A 23 -2.326 9.796 -0.049 1.00 0.00 C ATOM 308 CG TYR A 23 -2.262 9.643 1.453 1.00 0.00 C ATOM 309 CD1 TYR A 23 -3.357 9.178 2.172 1.00 0.00 C ATOM 310 CD2 TYR A 23 -1.106 9.961 2.155 1.00 0.00 C ATOM 311 CE1 TYR A 23 -3.303 9.037 3.544 1.00 0.00 C ATOM 312 CE2 TYR A 23 -1.043 9.820 3.528 1.00 0.00 C ATOM 313 CZ TYR A 23 -2.144 9.359 4.218 1.00 0.00 C ATOM 314 OH TYR A 23 -2.085 9.218 5.585 1.00 0.00 O ATOM 0 H TYR A 23 -3.861 7.398 0.010 1.00 0.00 H new ATOM 0 HA TYR A 23 -1.925 8.657 -1.827 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.507 10.436 -0.376 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -3.253 10.304 -0.315 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -4.266 8.923 1.648 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.242 10.325 1.618 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.164 8.676 4.087 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.136 10.070 4.058 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.198 9.486 5.904 1.00 0.00 H new ATOM 324 N PHE A 24 0.026 7.691 -0.517 1.00 0.00 N ATOM 325 CA PHE A 24 1.094 6.871 0.045 1.00 0.00 C ATOM 326 C PHE A 24 2.042 7.716 0.891 1.00 0.00 C ATOM 327 O PHE A 24 2.142 8.930 0.706 1.00 0.00 O ATOM 328 CB PHE A 24 1.873 6.174 -1.072 1.00 0.00 C ATOM 329 CG PHE A 24 1.000 5.406 -2.022 1.00 0.00 C ATOM 330 CD1 PHE A 24 0.544 4.138 -1.694 1.00 0.00 C ATOM 331 CD2 PHE A 24 0.635 5.950 -3.243 1.00 0.00 C ATOM 332 CE1 PHE A 24 -0.259 3.428 -2.566 1.00 0.00 C ATOM 333 CE2 PHE A 24 -0.169 5.244 -4.119 1.00 0.00 C ATOM 334 CZ PHE A 24 -0.615 3.982 -3.780 1.00 0.00 C ATOM 0 H PHE A 24 0.336 8.369 -1.213 1.00 0.00 H new ATOM 0 HA PHE A 24 0.638 6.116 0.686 1.00 0.00 H new ATOM 0 HB2 PHE A 24 2.436 6.921 -1.632 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.599 5.494 -0.628 1.00 0.00 H new ATOM 0 HD1 PHE A 24 0.820 3.700 -0.746 1.00 0.00 H new ATOM 0 HD2 PHE A 24 0.982 6.936 -3.513 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.608 2.441 -2.299 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.448 5.679 -5.067 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.242 3.429 -4.464 1.00 0.00 H new ATOM 344 N VAL A 25 2.735 7.067 1.820 1.00 0.00 N ATOM 345 CA VAL A 25 3.676 7.757 2.694 1.00 0.00 C ATOM 346 C VAL A 25 5.046 7.090 2.665 1.00 0.00 C ATOM 347 O VAL A 25 5.158 5.874 2.817 1.00 0.00 O ATOM 348 CB VAL A 25 3.167 7.796 4.148 1.00 0.00 C ATOM 349 CG1 VAL A 25 4.177 8.489 5.049 1.00 0.00 C ATOM 350 CG2 VAL A 25 1.814 8.487 4.219 1.00 0.00 C ATOM 0 H VAL A 25 2.663 6.063 1.987 1.00 0.00 H new ATOM 0 HA VAL A 25 3.764 8.777 2.320 1.00 0.00 H new ATOM 0 HB VAL A 25 3.046 6.772 4.500 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.800 8.507 6.072 1.00 0.00 H new ATOM 0 HG12 VAL A 25 5.122 7.947 5.020 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.333 9.510 4.702 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.469 8.506 5.253 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.907 9.508 3.849 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.095 7.943 3.606 1.00 0.00 H new ATOM 360 N ASP A 26 6.086 7.894 2.467 1.00 0.00 N ATOM 361 CA ASP A 26 7.450 7.381 2.419 1.00 0.00 C ATOM 362 C ASP A 26 8.141 7.547 3.769 1.00 0.00 C ATOM 363 O ASP A 26 8.331 8.667 4.247 1.00 0.00 O ATOM 364 CB ASP A 26 8.249 8.100 1.330 1.00 0.00 C ATOM 365 CG ASP A 26 9.357 7.235 0.760 1.00 0.00 C ATOM 366 OD1 ASP A 26 10.118 6.644 1.555 1.00 0.00 O ATOM 367 OD2 ASP A 26 9.463 7.150 -0.481 1.00 0.00 O ATOM 0 H ASP A 26 6.010 8.903 2.337 1.00 0.00 H new ATOM 0 HA ASP A 26 7.405 6.318 2.184 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.576 8.399 0.527 1.00 0.00 H new ATOM 0 HB3 ASP A 26 8.680 9.013 1.742 1.00 0.00 H new ATOM 372 N HIS A 27 8.516 6.427 4.378 1.00 0.00 N ATOM 373 CA HIS A 27 9.185 6.449 5.673 1.00 0.00 C ATOM 374 C HIS A 27 10.607 6.987 5.541 1.00 0.00 C ATOM 375 O HIS A 27 11.056 7.791 6.357 1.00 0.00 O ATOM 376 CB HIS A 27 9.213 5.046 6.280 1.00 0.00 C ATOM 377 CG HIS A 27 7.890 4.603 6.825 1.00 0.00 C ATOM 378 ND1 HIS A 27 7.433 4.961 8.076 1.00 0.00 N ATOM 379 CD2 HIS A 27 6.924 3.827 6.280 1.00 0.00 C ATOM 380 CE1 HIS A 27 6.242 4.423 8.278 1.00 0.00 C ATOM 381 NE2 HIS A 27 5.911 3.731 7.202 1.00 0.00 N ATOM 0 H HIS A 27 8.368 5.493 3.995 1.00 0.00 H new ATOM 0 HA HIS A 27 8.624 7.111 6.333 1.00 0.00 H new ATOM 0 HB2 HIS A 27 9.539 4.336 5.520 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.953 5.020 7.080 1.00 0.00 H new ATOM 0 HD2 HIS A 27 6.946 3.369 5.302 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.642 4.531 9.170 1.00 0.00 H new ATOM 0 HE2 HIS A 27 5.043 3.210 7.077 1.00 0.00 H new ATOM 389 N ASN A 28 11.311 6.537 4.507 1.00 0.00 N ATOM 390 CA ASN A 28 12.682 6.972 4.269 1.00 0.00 C ATOM 391 C ASN A 28 12.729 8.457 3.924 1.00 0.00 C ATOM 392 O ASN A 28 13.489 9.220 4.522 1.00 0.00 O ATOM 393 CB ASN A 28 13.310 6.154 3.138 1.00 0.00 C ATOM 394 CG ASN A 28 13.733 4.770 3.591 1.00 0.00 C ATOM 395 OD1 ASN A 28 14.542 4.626 4.508 1.00 0.00 O ATOM 396 ND2 ASN A 28 13.187 3.745 2.948 1.00 0.00 N ATOM 0 H ASN A 28 10.954 5.872 3.821 1.00 0.00 H new ATOM 0 HA ASN A 28 13.252 6.811 5.184 1.00 0.00 H new ATOM 0 HB2 ASN A 28 12.596 6.063 2.320 1.00 0.00 H new ATOM 0 HB3 ASN A 28 14.177 6.686 2.747 1.00 0.00 H new ATOM 0 HD21 ASN A 28 13.434 2.790 3.208 1.00 0.00 H new ATOM 0 HD22 ASN A 28 12.521 3.912 2.194 1.00 0.00 H new ATOM 403 N ARG A 29 11.912 8.861 2.958 1.00 0.00 N ATOM 404 CA ARG A 29 11.860 10.255 2.533 1.00 0.00 C ATOM 405 C ARG A 29 11.041 11.091 3.512 1.00 0.00 C ATOM 406 O ARG A 29 11.236 12.302 3.621 1.00 0.00 O ATOM 407 CB ARG A 29 11.261 10.361 1.130 1.00 0.00 C ATOM 408 CG ARG A 29 12.292 10.267 0.017 1.00 0.00 C ATOM 409 CD ARG A 29 13.174 11.505 -0.031 1.00 0.00 C ATOM 410 NE ARG A 29 14.416 11.264 -0.760 1.00 0.00 N ATOM 411 CZ ARG A 29 15.519 11.984 -0.591 1.00 0.00 C ATOM 412 NH1 ARG A 29 15.534 12.984 0.279 1.00 0.00 N ATOM 413 NH2 ARG A 29 16.609 11.704 -1.293 1.00 0.00 N ATOM 0 H ARG A 29 11.276 8.243 2.454 1.00 0.00 H new ATOM 0 HA ARG A 29 12.879 10.642 2.515 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.524 9.569 0.998 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.730 11.309 1.042 1.00 0.00 H new ATOM 0 HG2 ARG A 29 12.912 9.383 0.167 1.00 0.00 H new ATOM 0 HG3 ARG A 29 11.786 10.142 -0.940 1.00 0.00 H new ATOM 0 HD2 ARG A 29 12.628 12.321 -0.505 1.00 0.00 H new ATOM 0 HD3 ARG A 29 13.406 11.824 0.985 1.00 0.00 H new ATOM 0 HE ARG A 29 14.438 10.501 -1.436 1.00 0.00 H new ATOM 0 HH11 ARG A 29 14.697 13.202 0.820 1.00 0.00 H new ATOM 0 HH12 ARG A 29 16.382 13.536 0.407 1.00 0.00 H new ATOM 0 HH21 ARG A 29 16.600 10.935 -1.963 1.00 0.00 H new ATOM 0 HH22 ARG A 29 17.456 12.258 -1.163 1.00 0.00 H new ATOM 427 N ARG A 30 10.126 10.438 4.219 1.00 0.00 N ATOM 428 CA ARG A 30 9.277 11.122 5.187 1.00 0.00 C ATOM 429 C ARG A 30 8.496 12.252 4.523 1.00 0.00 C ATOM 430 O ARG A 30 8.422 13.364 5.049 1.00 0.00 O ATOM 431 CB ARG A 30 10.122 11.678 6.335 1.00 0.00 C ATOM 432 CG ARG A 30 10.527 10.628 7.357 1.00 0.00 C ATOM 433 CD ARG A 30 10.827 11.254 8.710 1.00 0.00 C ATOM 434 NE ARG A 30 9.618 11.437 9.509 1.00 0.00 N ATOM 435 CZ ARG A 30 9.580 12.146 10.632 1.00 0.00 C ATOM 436 NH1 ARG A 30 10.677 12.734 11.086 1.00 0.00 N ATOM 437 NH2 ARG A 30 8.442 12.266 11.303 1.00 0.00 N ATOM 0 H ARG A 30 9.953 9.436 4.140 1.00 0.00 H new ATOM 0 HA ARG A 30 8.566 10.398 5.585 1.00 0.00 H new ATOM 0 HB2 ARG A 30 11.020 12.138 5.924 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.562 12.466 6.839 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.727 9.895 7.463 1.00 0.00 H new ATOM 0 HG3 ARG A 30 11.406 10.091 7.000 1.00 0.00 H new ATOM 0 HD2 ARG A 30 11.529 10.622 9.254 1.00 0.00 H new ATOM 0 HD3 ARG A 30 11.314 12.218 8.563 1.00 0.00 H new ATOM 0 HE ARG A 30 8.756 10.997 9.187 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.554 12.643 10.573 1.00 0.00 H new ATOM 0 HH12 ARG A 30 10.645 13.278 11.948 1.00 0.00 H new ATOM 0 HH21 ARG A 30 7.596 11.814 10.957 1.00 0.00 H new ATOM 0 HH22 ARG A 30 8.413 12.810 12.165 1.00 0.00 H new ATOM 451 N THR A 31 7.916 11.961 3.363 1.00 0.00 N ATOM 452 CA THR A 31 7.142 12.951 2.626 1.00 0.00 C ATOM 453 C THR A 31 5.790 12.390 2.202 1.00 0.00 C ATOM 454 O THR A 31 5.562 11.181 2.260 1.00 0.00 O ATOM 455 CB THR A 31 7.898 13.437 1.374 1.00 0.00 C ATOM 456 OG1 THR A 31 7.135 14.445 0.702 1.00 0.00 O ATOM 457 CG2 THR A 31 8.169 12.281 0.424 1.00 0.00 C ATOM 0 H THR A 31 7.968 11.047 2.914 1.00 0.00 H new ATOM 0 HA THR A 31 6.987 13.794 3.299 1.00 0.00 H new ATOM 0 HB THR A 31 8.852 13.856 1.692 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.623 14.750 -0.091 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.703 12.648 -0.452 1.00 0.00 H new ATOM 0 HG22 THR A 31 8.774 11.529 0.930 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.224 11.837 0.113 1.00 0.00 H new ATOM 465 N THR A 32 4.893 13.274 1.776 1.00 0.00 N ATOM 466 CA THR A 32 3.563 12.867 1.342 1.00 0.00 C ATOM 467 C THR A 32 3.285 13.321 -0.085 1.00 0.00 C ATOM 468 O THR A 32 3.556 14.467 -0.447 1.00 0.00 O ATOM 469 CB THR A 32 2.472 13.432 2.271 1.00 0.00 C ATOM 470 OG1 THR A 32 2.713 14.821 2.520 1.00 0.00 O ATOM 471 CG2 THR A 32 2.436 12.673 3.589 1.00 0.00 C ATOM 0 H THR A 32 5.064 14.278 1.722 1.00 0.00 H new ATOM 0 HA THR A 32 3.538 11.778 1.383 1.00 0.00 H new ATOM 0 HB THR A 32 1.508 13.314 1.777 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.014 15.174 3.110 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.658 13.090 4.228 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.223 11.621 3.398 1.00 0.00 H new ATOM 0 HG23 THR A 32 3.401 12.763 4.087 1.00 0.00 H new ATOM 479 N THR A 33 2.744 12.418 -0.896 1.00 0.00 N ATOM 480 CA THR A 33 2.431 12.725 -2.285 1.00 0.00 C ATOM 481 C THR A 33 1.217 11.936 -2.763 1.00 0.00 C ATOM 482 O THR A 33 0.972 10.820 -2.307 1.00 0.00 O ATOM 483 CB THR A 33 3.624 12.423 -3.211 1.00 0.00 C ATOM 484 OG1 THR A 33 3.284 12.736 -4.566 1.00 0.00 O ATOM 485 CG2 THR A 33 4.029 10.960 -3.109 1.00 0.00 C ATOM 0 H THR A 33 2.513 11.466 -0.613 1.00 0.00 H new ATOM 0 HA THR A 33 2.208 13.791 -2.330 1.00 0.00 H new ATOM 0 HB THR A 33 4.466 13.040 -2.897 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.048 12.543 -5.148 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.873 10.769 -3.771 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.315 10.732 -2.082 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.189 10.329 -3.400 1.00 0.00 H new ATOM 493 N TYR A 34 0.462 12.523 -3.685 1.00 0.00 N ATOM 494 CA TYR A 34 -0.728 11.875 -4.224 1.00 0.00 C ATOM 495 C TYR A 34 -0.361 10.913 -5.349 1.00 0.00 C ATOM 496 O TYR A 34 -0.947 9.838 -5.477 1.00 0.00 O ATOM 497 CB TYR A 34 -1.718 12.923 -4.736 1.00 0.00 C ATOM 498 CG TYR A 34 -2.131 13.928 -3.686 1.00 0.00 C ATOM 499 CD1 TYR A 34 -3.080 13.608 -2.723 1.00 0.00 C ATOM 500 CD2 TYR A 34 -1.573 15.201 -3.656 1.00 0.00 C ATOM 501 CE1 TYR A 34 -3.461 14.525 -1.762 1.00 0.00 C ATOM 502 CE2 TYR A 34 -1.947 16.123 -2.698 1.00 0.00 C ATOM 503 CZ TYR A 34 -2.891 15.781 -1.754 1.00 0.00 C ATOM 504 OH TYR A 34 -3.268 16.696 -0.798 1.00 0.00 O ATOM 0 H TYR A 34 0.653 13.446 -4.075 1.00 0.00 H new ATOM 0 HA TYR A 34 -1.196 11.305 -3.421 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -1.271 13.452 -5.578 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -2.607 12.417 -5.113 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -3.528 12.625 -2.726 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -0.834 15.474 -4.395 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -4.201 14.260 -1.021 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -1.502 17.107 -2.689 1.00 0.00 H new ATOM 0 HH TYR A 34 -2.772 17.531 -0.931 1.00 0.00 H new ATOM 514 N ILE A 35 0.613 11.308 -6.163 1.00 0.00 N ATOM 515 CA ILE A 35 1.060 10.481 -7.276 1.00 0.00 C ATOM 516 C ILE A 35 1.574 9.132 -6.788 1.00 0.00 C ATOM 517 O ILE A 35 2.516 9.064 -5.998 1.00 0.00 O ATOM 518 CB ILE A 35 2.170 11.178 -8.086 1.00 0.00 C ATOM 519 CG1 ILE A 35 1.667 12.513 -8.638 1.00 0.00 C ATOM 520 CG2 ILE A 35 2.647 10.277 -9.214 1.00 0.00 C ATOM 521 CD1 ILE A 35 0.421 12.384 -9.486 1.00 0.00 C ATOM 0 H ILE A 35 1.107 12.196 -6.072 1.00 0.00 H new ATOM 0 HA ILE A 35 0.194 10.326 -7.920 1.00 0.00 H new ATOM 0 HB ILE A 35 3.013 11.375 -7.424 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.463 13.187 -7.806 1.00 0.00 H new ATOM 0 HG13 ILE A 35 2.456 12.972 -9.234 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.431 10.783 -9.777 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.040 9.350 -8.797 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.812 10.051 -9.877 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.121 13.369 -9.844 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.626 11.735 -10.338 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.383 11.955 -8.888 1.00 0.00 H new ATOM 533 N ASP A 36 0.950 8.059 -7.262 1.00 0.00 N ATOM 534 CA ASP A 36 1.346 6.710 -6.876 1.00 0.00 C ATOM 535 C ASP A 36 2.819 6.466 -7.187 1.00 0.00 C ATOM 536 O ASP A 36 3.346 6.913 -8.205 1.00 0.00 O ATOM 537 CB ASP A 36 0.480 5.675 -7.598 1.00 0.00 C ATOM 538 CG ASP A 36 0.891 4.252 -7.275 1.00 0.00 C ATOM 539 OD1 ASP A 36 1.856 3.757 -7.894 1.00 0.00 O ATOM 540 OD2 ASP A 36 0.246 3.632 -6.403 1.00 0.00 O ATOM 0 H ASP A 36 0.167 8.098 -7.915 1.00 0.00 H new ATOM 0 HA ASP A 36 1.199 6.608 -5.801 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -0.564 5.821 -7.320 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.549 5.835 -8.674 1.00 0.00 H new ATOM 545 N PRO A 37 3.501 5.740 -6.289 1.00 0.00 N ATOM 546 CA PRO A 37 4.924 5.420 -6.445 1.00 0.00 C ATOM 547 C PRO A 37 5.175 4.433 -7.579 1.00 0.00 C ATOM 548 O PRO A 37 6.016 4.670 -8.446 1.00 0.00 O ATOM 549 CB PRO A 37 5.297 4.795 -5.099 1.00 0.00 C ATOM 550 CG PRO A 37 4.016 4.247 -4.568 1.00 0.00 C ATOM 551 CD PRO A 37 2.937 5.175 -5.052 1.00 0.00 C ATOM 0 HA PRO A 37 5.514 6.300 -6.699 1.00 0.00 H new ATOM 0 HB2 PRO A 37 6.043 4.010 -5.220 1.00 0.00 H new ATOM 0 HB3 PRO A 37 5.721 5.537 -4.422 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.847 3.232 -4.927 1.00 0.00 H new ATOM 0 HG3 PRO A 37 4.032 4.202 -3.479 1.00 0.00 H new ATOM 0 HD2 PRO A 37 2.005 4.643 -5.242 1.00 0.00 H new ATOM 0 HD3 PRO A 37 2.717 5.952 -4.320 1.00 0.00 H new ATOM 559 N ARG A 38 4.438 3.327 -7.569 1.00 0.00 N ATOM 560 CA ARG A 38 4.582 2.303 -8.597 1.00 0.00 C ATOM 561 C ARG A 38 4.492 2.916 -9.991 1.00 0.00 C ATOM 562 O ARG A 38 5.433 2.833 -10.780 1.00 0.00 O ATOM 563 CB ARG A 38 3.506 1.228 -8.430 1.00 0.00 C ATOM 564 CG ARG A 38 3.891 0.128 -7.454 1.00 0.00 C ATOM 565 CD ARG A 38 2.742 -0.841 -7.226 1.00 0.00 C ATOM 566 NE ARG A 38 3.215 -2.180 -6.881 1.00 0.00 N ATOM 567 CZ ARG A 38 3.821 -2.989 -7.742 1.00 0.00 C ATOM 568 NH1 ARG A 38 4.027 -2.598 -8.992 1.00 0.00 N ATOM 569 NH2 ARG A 38 4.222 -4.193 -7.354 1.00 0.00 N ATOM 0 H ARG A 38 3.735 3.117 -6.860 1.00 0.00 H new ATOM 0 HA ARG A 38 5.564 1.845 -8.483 1.00 0.00 H new ATOM 0 HB2 ARG A 38 2.584 1.699 -8.089 1.00 0.00 H new ATOM 0 HB3 ARG A 38 3.296 0.782 -9.402 1.00 0.00 H new ATOM 0 HG2 ARG A 38 4.755 -0.414 -7.838 1.00 0.00 H new ATOM 0 HG3 ARG A 38 4.189 0.571 -6.504 1.00 0.00 H new ATOM 0 HD2 ARG A 38 2.104 -0.465 -6.426 1.00 0.00 H new ATOM 0 HD3 ARG A 38 2.128 -0.894 -8.125 1.00 0.00 H new ATOM 0 HE ARG A 38 3.072 -2.511 -5.927 1.00 0.00 H new ATOM 0 HH11 ARG A 38 3.720 -1.674 -9.294 1.00 0.00 H new ATOM 0 HH12 ARG A 38 4.493 -3.222 -9.651 1.00 0.00 H new ATOM 0 HH21 ARG A 38 4.065 -4.498 -6.393 1.00 0.00 H new ATOM 0 HH22 ARG A 38 4.687 -4.814 -8.016 1.00 0.00 H new ATOM 583 N THR A 39 3.352 3.532 -10.288 1.00 0.00 N ATOM 584 CA THR A 39 3.138 4.158 -11.587 1.00 0.00 C ATOM 585 C THR A 39 2.109 5.279 -11.494 1.00 0.00 C ATOM 586 O THR A 39 0.909 5.029 -11.400 1.00 0.00 O ATOM 587 CB THR A 39 2.667 3.131 -12.634 1.00 0.00 C ATOM 588 OG1 THR A 39 2.117 3.807 -13.770 1.00 0.00 O ATOM 589 CG2 THR A 39 1.626 2.193 -12.043 1.00 0.00 C ATOM 0 H THR A 39 2.563 3.611 -9.647 1.00 0.00 H new ATOM 0 HA THR A 39 4.096 4.573 -11.900 1.00 0.00 H new ATOM 0 HB THR A 39 3.529 2.541 -12.945 1.00 0.00 H new ATOM 0 HG1 THR A 39 1.821 3.147 -14.432 1.00 0.00 H new ATOM 0 HG21 THR A 39 1.309 1.477 -12.801 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.057 1.658 -11.197 1.00 0.00 H new ATOM 0 HG23 THR A 39 0.765 2.771 -11.707 1.00 0.00 H new ATOM 597 N GLY A 40 2.589 6.520 -11.521 1.00 0.00 N ATOM 598 CA GLY A 40 1.698 7.662 -11.439 1.00 0.00 C ATOM 599 C GLY A 40 0.888 7.856 -12.705 1.00 0.00 C ATOM 600 O GLY A 40 0.036 7.032 -13.038 1.00 0.00 O ATOM 0 H GLY A 40 3.579 6.754 -11.598 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.021 7.531 -10.595 1.00 0.00 H new ATOM 0 HA3 GLY A 40 2.282 8.561 -11.243 1.00 0.00 H new TER 604 GLY A 40