USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 332 hydrogens (4 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 NoAdj-H: B 210 SEP H2 : B 210 SEP N : B 209 ILE C :(H bumps) USER MOD NoAdj-H: B 210 SEP H : B 210 SEP N : B 209 ILE C :(H bumps) USER MOD Set 1.1: A 26 ASN : amide:sc= -0.47 K(o=-0.47,f=-10!) USER MOD Set 1.2: A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 150:sc= 0 (180deg=-0.0281) USER MOD Single : A 15 MET CE :methyl -144:sc= -0.269 (180deg=-1.08) USER MOD Single : A 16 SER OG : rot -78:sc= 1.31 USER MOD Single : A 18 SER OG : rot 180:sc= 0.068 USER MOD Single : A 19 SER OG : rot -35:sc= 0.115 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -5.39! C(o=-5.4!,f=-7.9!) USER MOD Single : A 30 ASN : amide:sc= -0.0964 X(o=-0.096,f=-0.36) USER MOD Single : A 32 SER OG : rot 180:sc=-0.00908 USER MOD Single : A 33 GLN : amide:sc= -1.94! K(o=-1.9!,f=-0.68) USER MOD Single : A 38 SER OG : rot 180:sc= -0.151 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 7 9.221 10.868 -1.432 1.00 15.00 N ATOM 2 CA LEU A 7 8.856 9.848 -0.427 1.00 15.00 C ATOM 3 C LEU A 7 10.023 8.894 -0.198 1.00 15.00 C ATOM 4 O LEU A 7 10.815 8.646 -1.109 1.00 15.00 O ATOM 5 CB LEU A 7 7.630 9.055 -0.902 1.00 15.00 C ATOM 6 CG LEU A 7 6.336 9.855 -1.031 1.00 15.00 C ATOM 7 CD1 LEU A 7 5.226 8.980 -1.587 1.00 15.00 C ATOM 8 CD2 LEU A 7 5.924 10.428 0.316 1.00 15.00 C ATOM 0 HA LEU A 7 8.617 10.352 0.509 1.00 15.00 H new ATOM 0 HB2 LEU A 7 7.860 8.611 -1.871 1.00 15.00 H new ATOM 0 HB3 LEU A 7 7.460 8.233 -0.207 1.00 15.00 H new ATOM 0 HG LEU A 7 6.512 10.681 -1.721 1.00 15.00 H new ATOM 0 HD11 LEU A 7 4.310 9.565 -1.673 1.00 15.00 H new ATOM 0 HD12 LEU A 7 5.513 8.609 -2.571 1.00 15.00 H new ATOM 0 HD13 LEU A 7 5.057 8.137 -0.917 1.00 15.00 H new ATOM 0 HD21 LEU A 7 5.000 10.995 0.203 1.00 15.00 H new ATOM 0 HD22 LEU A 7 5.767 9.615 1.025 1.00 15.00 H new ATOM 0 HD23 LEU A 7 6.710 11.086 0.687 1.00 15.00 H new ATOM 22 N PRO A 8 10.149 8.356 1.026 1.00 15.00 N ATOM 23 CA PRO A 8 11.173 7.361 1.356 1.00 15.00 C ATOM 24 C PRO A 8 11.103 6.147 0.435 1.00 15.00 C ATOM 25 O PRO A 8 10.013 5.713 0.054 1.00 15.00 O ATOM 26 CB PRO A 8 10.827 6.956 2.794 1.00 15.00 C ATOM 27 CG PRO A 8 10.071 8.113 3.343 1.00 15.00 C ATOM 28 CD PRO A 8 9.304 8.681 2.187 1.00 15.00 C ATOM 0 HA PRO A 8 12.182 7.757 1.243 1.00 15.00 H new ATOM 0 HB2 PRO A 8 10.228 6.046 2.815 1.00 15.00 H new ATOM 0 HB3 PRO A 8 11.727 6.759 3.377 1.00 15.00 H new ATOM 0 HG2 PRO A 8 9.399 7.798 4.142 1.00 15.00 H new ATOM 0 HG3 PRO A 8 10.746 8.856 3.768 1.00 15.00 H new ATOM 0 HD2 PRO A 8 8.314 8.232 2.102 1.00 15.00 H new ATOM 0 HD3 PRO A 8 9.159 9.756 2.290 1.00 15.00 H new ATOM 36 N PRO A 9 12.271 5.576 0.085 1.00 15.00 N ATOM 37 CA PRO A 9 12.368 4.378 -0.762 1.00 15.00 C ATOM 38 C PRO A 9 11.440 3.257 -0.305 1.00 15.00 C ATOM 39 O PRO A 9 11.019 2.418 -1.101 1.00 15.00 O ATOM 40 CB PRO A 9 13.830 3.957 -0.623 1.00 15.00 C ATOM 41 CG PRO A 9 14.554 5.221 -0.325 1.00 15.00 C ATOM 42 CD PRO A 9 13.607 6.062 0.489 1.00 15.00 C ATOM 0 HA PRO A 9 12.068 4.586 -1.789 1.00 15.00 H new ATOM 0 HB2 PRO A 9 13.959 3.228 0.177 1.00 15.00 H new ATOM 0 HB3 PRO A 9 14.199 3.495 -1.539 1.00 15.00 H new ATOM 0 HG2 PRO A 9 15.473 5.023 0.227 1.00 15.00 H new ATOM 0 HG3 PRO A 9 14.839 5.733 -1.244 1.00 15.00 H new ATOM 0 HD2 PRO A 9 13.774 5.932 1.558 1.00 15.00 H new ATOM 0 HD3 PRO A 9 13.729 7.124 0.274 1.00 15.00 H new ATOM 50 N GLY A 10 11.176 3.225 0.997 1.00 15.00 N ATOM 51 CA GLY A 10 10.318 2.210 1.575 1.00 15.00 C ATOM 52 C GLY A 10 8.882 2.243 1.059 1.00 15.00 C ATOM 53 O GLY A 10 8.124 1.309 1.316 1.00 15.00 O ATOM 0 H GLY A 10 11.548 3.895 1.670 1.00 15.00 H new ATOM 0 HA2 GLY A 10 10.745 1.228 1.369 1.00 15.00 H new ATOM 0 HA3 GLY A 10 10.307 2.332 2.658 1.00 15.00 H new ATOM 57 N TRP A 11 8.508 3.303 0.344 1.00 15.00 N ATOM 58 CA TRP A 11 7.177 3.389 -0.255 1.00 15.00 C ATOM 59 C TRP A 11 7.198 2.787 -1.658 1.00 15.00 C ATOM 60 O TRP A 11 7.819 3.332 -2.573 1.00 15.00 O ATOM 61 CB TRP A 11 6.678 4.844 -0.343 1.00 15.00 C ATOM 62 CG TRP A 11 6.173 5.428 0.948 1.00 15.00 C ATOM 63 CD1 TRP A 11 6.849 6.253 1.793 1.00 15.00 C ATOM 64 CD2 TRP A 11 4.874 5.250 1.529 1.00 15.00 C ATOM 65 NE1 TRP A 11 6.059 6.603 2.857 1.00 15.00 N ATOM 66 CE2 TRP A 11 4.846 5.997 2.722 1.00 15.00 C ATOM 67 CE3 TRP A 11 3.736 4.533 1.159 1.00 15.00 C ATOM 68 CZ2 TRP A 11 3.726 6.045 3.543 1.00 15.00 C ATOM 69 CZ3 TRP A 11 2.626 4.579 1.977 1.00 15.00 C ATOM 70 CH2 TRP A 11 2.627 5.330 3.158 1.00 15.00 C ATOM 0 H TRP A 11 9.105 4.111 0.166 1.00 15.00 H new ATOM 0 HA TRP A 11 6.496 2.831 0.388 1.00 15.00 H new ATOM 0 HB2 TRP A 11 7.492 5.468 -0.712 1.00 15.00 H new ATOM 0 HB3 TRP A 11 5.879 4.893 -1.082 1.00 15.00 H new ATOM 0 HD1 TRP A 11 7.866 6.586 1.646 1.00 15.00 H new ATOM 0 HE1 TRP A 11 6.334 7.216 3.624 1.00 15.00 H new ATOM 0 HE3 TRP A 11 3.724 3.952 0.248 1.00 15.00 H new ATOM 0 HZ2 TRP A 11 3.724 6.627 4.453 1.00 15.00 H new ATOM 0 HZ3 TRP A 11 1.741 4.026 1.701 1.00 15.00 H new ATOM 0 HH2 TRP A 11 1.742 5.345 3.777 1.00 15.00 H new ATOM 81 N GLU A 12 6.537 1.653 -1.808 1.00 15.00 N ATOM 82 CA GLU A 12 6.423 0.981 -3.093 1.00 15.00 C ATOM 83 C GLU A 12 4.976 0.982 -3.538 1.00 15.00 C ATOM 84 O GLU A 12 4.080 0.753 -2.731 1.00 15.00 O ATOM 85 CB GLU A 12 6.893 -0.471 -2.991 1.00 15.00 C ATOM 86 CG GLU A 12 8.261 -0.641 -2.353 1.00 15.00 C ATOM 87 CD GLU A 12 8.672 -2.095 -2.237 1.00 15.00 C ATOM 88 OE1 GLU A 12 7.817 -2.980 -2.436 1.00 15.00 O ATOM 89 OE2 GLU A 12 9.852 -2.360 -1.925 1.00 15.00 O1- ATOM 0 H GLU A 12 6.064 1.171 -1.044 1.00 15.00 H new ATOM 0 HA GLU A 12 7.047 1.513 -3.811 1.00 15.00 H new ATOM 0 HB2 GLU A 12 6.163 -1.037 -2.413 1.00 15.00 H new ATOM 0 HB3 GLU A 12 6.915 -0.905 -3.991 1.00 15.00 H new ATOM 0 HG2 GLU A 12 9.003 -0.103 -2.944 1.00 15.00 H new ATOM 0 HG3 GLU A 12 8.254 -0.189 -1.361 1.00 15.00 H new ATOM 96 N LYS A 13 4.738 1.201 -4.811 1.00 15.00 N ATOM 97 CA LYS A 13 3.393 1.103 -5.320 1.00 15.00 C ATOM 98 C LYS A 13 3.120 -0.315 -5.770 1.00 15.00 C ATOM 99 O LYS A 13 3.521 -0.751 -6.851 1.00 15.00 O ATOM 100 CB LYS A 13 3.143 2.126 -6.417 1.00 15.00 C ATOM 101 CG LYS A 13 3.224 3.536 -5.880 1.00 15.00 C ATOM 102 CD LYS A 13 2.663 4.567 -6.837 1.00 15.00 C ATOM 103 CE LYS A 13 1.241 4.238 -7.270 1.00 15.00 C ATOM 104 NZ LYS A 13 1.173 3.801 -8.690 1.00 15.00 N1+ ATOM 0 H LYS A 13 5.447 1.444 -5.502 1.00 15.00 H new ATOM 0 HA LYS A 13 2.688 1.339 -4.522 1.00 15.00 H new ATOM 0 HB2 LYS A 13 3.876 1.995 -7.213 1.00 15.00 H new ATOM 0 HB3 LYS A 13 2.160 1.958 -6.857 1.00 15.00 H new ATOM 0 HG2 LYS A 13 2.681 3.591 -4.936 1.00 15.00 H new ATOM 0 HG3 LYS A 13 4.265 3.777 -5.664 1.00 15.00 H new ATOM 0 HD2 LYS A 13 2.678 5.548 -6.361 1.00 15.00 H new ATOM 0 HD3 LYS A 13 3.303 4.630 -7.717 1.00 15.00 H new ATOM 0 HE2 LYS A 13 0.841 3.452 -6.630 1.00 15.00 H new ATOM 0 HE3 LYS A 13 0.609 5.115 -7.131 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 0.381 3.137 -8.811 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 1.027 4.629 -9.302 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 2.063 3.330 -8.951 1.00 15.00 H new ATOM 118 N ARG A 14 2.472 -1.029 -4.874 1.00 15.00 N ATOM 119 CA ARG A 14 2.265 -2.455 -4.981 1.00 15.00 C ATOM 120 C ARG A 14 0.812 -2.726 -5.352 1.00 15.00 C ATOM 121 O ARG A 14 -0.076 -1.944 -5.015 1.00 15.00 O ATOM 122 CB ARG A 14 2.645 -3.101 -3.641 1.00 15.00 C ATOM 123 CG ARG A 14 2.662 -4.620 -3.650 1.00 15.00 C ATOM 124 CD ARG A 14 3.742 -5.157 -4.578 1.00 15.00 C ATOM 125 NE ARG A 14 5.073 -4.644 -4.242 1.00 15.00 N ATOM 126 CZ ARG A 14 6.141 -4.774 -5.030 1.00 15.00 C ATOM 127 NH1 ARG A 14 6.035 -5.386 -6.207 1.00 15.00 N1+ ATOM 128 NH2 ARG A 14 7.313 -4.283 -4.648 1.00 15.00 N ATOM 0 H ARG A 14 2.065 -0.623 -4.031 1.00 15.00 H new ATOM 0 HA ARG A 14 2.890 -2.887 -5.763 1.00 15.00 H new ATOM 0 HB2 ARG A 14 3.631 -2.742 -3.347 1.00 15.00 H new ATOM 0 HB3 ARG A 14 1.943 -2.764 -2.879 1.00 15.00 H new ATOM 0 HG2 ARG A 14 2.832 -4.990 -2.639 1.00 15.00 H new ATOM 0 HG3 ARG A 14 1.689 -4.995 -3.967 1.00 15.00 H new ATOM 0 HD2 ARG A 14 3.752 -6.246 -4.528 1.00 15.00 H new ATOM 0 HD3 ARG A 14 3.501 -4.888 -5.606 1.00 15.00 H new ATOM 0 HE ARG A 14 5.189 -4.159 -3.352 1.00 15.00 H new ATOM 0 HH11 ARG A 14 5.135 -5.758 -6.509 1.00 15.00 H new ATOM 0 HH12 ARG A 14 6.854 -5.483 -6.807 1.00 15.00 H new ATOM 0 HH21 ARG A 14 7.398 -3.805 -3.751 1.00 15.00 H new ATOM 0 HH22 ARG A 14 8.129 -4.383 -5.252 1.00 15.00 H new ATOM 142 N MET A 15 0.567 -3.818 -6.054 1.00 15.00 N ATOM 143 CA MET A 15 -0.768 -4.106 -6.547 1.00 15.00 C ATOM 144 C MET A 15 -1.549 -4.908 -5.519 1.00 15.00 C ATOM 145 O MET A 15 -1.100 -5.956 -5.060 1.00 15.00 O ATOM 146 CB MET A 15 -0.695 -4.891 -7.855 1.00 15.00 C ATOM 147 CG MET A 15 -0.017 -4.141 -8.989 1.00 15.00 C ATOM 148 SD MET A 15 0.181 -5.157 -10.463 1.00 15.00 S ATOM 149 CE MET A 15 1.212 -6.475 -9.821 1.00 15.00 C ATOM 0 H MET A 15 1.270 -4.516 -6.295 1.00 15.00 H new ATOM 0 HA MET A 15 -1.277 -3.159 -6.726 1.00 15.00 H new ATOM 0 HB2 MET A 15 -0.159 -5.823 -7.678 1.00 15.00 H new ATOM 0 HB3 MET A 15 -1.706 -5.158 -8.163 1.00 15.00 H new ATOM 0 HG2 MET A 15 -0.603 -3.256 -9.237 1.00 15.00 H new ATOM 0 HG3 MET A 15 0.961 -3.793 -8.657 1.00 15.00 H new ATOM 0 HE1 MET A 15 1.918 -6.791 -10.589 1.00 15.00 H new ATOM 0 HE2 MET A 15 1.760 -6.117 -8.949 1.00 15.00 H new ATOM 0 HE3 MET A 15 0.586 -7.320 -9.534 1.00 15.00 H new ATOM 159 N SER A 16 -2.718 -4.399 -5.168 1.00 15.00 N ATOM 160 CA SER A 16 -3.568 -5.023 -4.175 1.00 15.00 C ATOM 161 C SER A 16 -4.510 -6.011 -4.837 1.00 15.00 C ATOM 162 O SER A 16 -5.194 -5.687 -5.813 1.00 15.00 O ATOM 163 CB SER A 16 -4.353 -3.958 -3.418 1.00 15.00 C ATOM 164 OG SER A 16 -5.045 -3.103 -4.307 1.00 15.00 O ATOM 0 H SER A 16 -3.102 -3.542 -5.565 1.00 15.00 H new ATOM 0 HA SER A 16 -2.944 -5.566 -3.465 1.00 15.00 H new ATOM 0 HB2 SER A 16 -5.063 -4.437 -2.743 1.00 15.00 H new ATOM 0 HB3 SER A 16 -3.673 -3.371 -2.801 1.00 15.00 H new ATOM 0 HG SER A 16 -4.418 -2.458 -4.695 1.00 15.00 H new ATOM 170 N ARG A 17 -4.555 -7.197 -4.255 1.00 15.00 N ATOM 171 CA ARG A 17 -5.205 -8.352 -4.848 1.00 15.00 C ATOM 172 C ARG A 17 -6.723 -8.225 -4.882 1.00 15.00 C ATOM 173 O ARG A 17 -7.370 -8.666 -5.833 1.00 15.00 O ATOM 174 CB ARG A 17 -4.834 -9.582 -4.036 1.00 15.00 C ATOM 175 CG ARG A 17 -5.078 -10.895 -4.761 1.00 15.00 C ATOM 176 CD ARG A 17 -4.786 -12.074 -3.857 1.00 15.00 C ATOM 177 NE ARG A 17 -5.441 -13.294 -4.323 1.00 15.00 N ATOM 178 CZ ARG A 17 -6.562 -13.776 -3.789 1.00 15.00 C ATOM 179 NH1 ARG A 17 -7.156 -13.129 -2.790 1.00 15.00 N1+ ATOM 180 NH2 ARG A 17 -7.103 -14.890 -4.267 1.00 15.00 N ATOM 0 H ARG A 17 -4.135 -7.387 -3.345 1.00 15.00 H new ATOM 0 HA ARG A 17 -4.864 -8.430 -5.880 1.00 15.00 H new ATOM 0 HB2 ARG A 17 -3.781 -9.520 -3.762 1.00 15.00 H new ATOM 0 HB3 ARG A 17 -5.406 -9.579 -3.108 1.00 15.00 H new ATOM 0 HG2 ARG A 17 -6.112 -10.940 -5.101 1.00 15.00 H new ATOM 0 HG3 ARG A 17 -4.448 -10.947 -5.649 1.00 15.00 H new ATOM 0 HD2 ARG A 17 -3.709 -12.236 -3.808 1.00 15.00 H new ATOM 0 HD3 ARG A 17 -5.120 -11.847 -2.845 1.00 15.00 H new ATOM 0 HE ARG A 17 -5.017 -13.804 -5.098 1.00 15.00 H new ATOM 0 HH11 ARG A 17 -6.753 -12.263 -2.432 1.00 15.00 H new ATOM 0 HH12 ARG A 17 -8.014 -13.499 -2.382 1.00 15.00 H new ATOM 0 HH21 ARG A 17 -6.660 -15.379 -5.045 1.00 15.00 H new ATOM 0 HH22 ARG A 17 -7.961 -15.257 -3.856 1.00 15.00 H new ATOM 194 N SER A 18 -7.289 -7.643 -3.844 1.00 15.00 N ATOM 195 CA SER A 18 -8.732 -7.638 -3.676 1.00 15.00 C ATOM 196 C SER A 18 -9.431 -6.747 -4.703 1.00 15.00 C ATOM 197 O SER A 18 -10.201 -7.239 -5.532 1.00 15.00 O ATOM 198 CB SER A 18 -9.065 -7.205 -2.249 1.00 15.00 C ATOM 199 OG SER A 18 -8.171 -6.195 -1.807 1.00 15.00 O ATOM 0 H SER A 18 -6.774 -7.167 -3.103 1.00 15.00 H new ATOM 0 HA SER A 18 -9.104 -8.648 -3.847 1.00 15.00 H new ATOM 0 HB2 SER A 18 -10.089 -6.834 -2.206 1.00 15.00 H new ATOM 0 HB3 SER A 18 -9.009 -8.064 -1.581 1.00 15.00 H new ATOM 0 HG SER A 18 -8.403 -5.931 -0.892 1.00 15.00 H new ATOM 205 N SER A 19 -9.170 -5.451 -4.655 1.00 15.00 N ATOM 206 CA SER A 19 -9.848 -4.509 -5.541 1.00 15.00 C ATOM 207 C SER A 19 -9.083 -4.314 -6.856 1.00 15.00 C ATOM 208 O SER A 19 -9.599 -3.701 -7.794 1.00 15.00 O ATOM 209 CB SER A 19 -10.050 -3.168 -4.830 1.00 15.00 C ATOM 210 OG SER A 19 -10.989 -2.348 -5.511 1.00 15.00 O ATOM 0 H SER A 19 -8.498 -5.025 -4.017 1.00 15.00 H new ATOM 0 HA SER A 19 -10.822 -4.928 -5.792 1.00 15.00 H new ATOM 0 HB2 SER A 19 -10.393 -3.345 -3.811 1.00 15.00 H new ATOM 0 HB3 SER A 19 -9.096 -2.646 -4.759 1.00 15.00 H new ATOM 0 HG SER A 19 -10.903 -2.486 -6.477 1.00 15.00 H new ATOM 216 N GLY A 20 -7.857 -4.830 -6.920 1.00 15.00 N ATOM 217 CA GLY A 20 -7.035 -4.637 -8.104 1.00 15.00 C ATOM 218 C GLY A 20 -6.608 -3.191 -8.248 1.00 15.00 C ATOM 219 O GLY A 20 -6.920 -2.533 -9.241 1.00 15.00 O ATOM 0 H GLY A 20 -7.420 -5.376 -6.177 1.00 15.00 H new ATOM 0 HA2 GLY A 20 -6.153 -5.275 -8.045 1.00 15.00 H new ATOM 0 HA3 GLY A 20 -7.591 -4.944 -8.990 1.00 15.00 H new ATOM 223 N ARG A 21 -5.897 -2.696 -7.249 1.00 15.00 N ATOM 224 CA ARG A 21 -5.571 -1.273 -7.176 1.00 15.00 C ATOM 225 C ARG A 21 -4.113 -1.078 -6.778 1.00 15.00 C ATOM 226 O ARG A 21 -3.552 -1.882 -6.039 1.00 15.00 O ATOM 227 CB ARG A 21 -6.504 -0.593 -6.162 1.00 15.00 C ATOM 228 CG ARG A 21 -6.343 0.921 -6.049 1.00 15.00 C ATOM 229 CD ARG A 21 -6.463 1.611 -7.399 1.00 15.00 C ATOM 230 NE ARG A 21 -7.625 1.150 -8.157 1.00 15.00 N ATOM 231 CZ ARG A 21 -7.909 1.541 -9.397 1.00 15.00 C ATOM 232 NH1 ARG A 21 -7.191 2.496 -9.981 1.00 15.00 N1+ ATOM 233 NH2 ARG A 21 -8.928 0.989 -10.042 1.00 15.00 N ATOM 0 H ARG A 21 -5.533 -3.253 -6.476 1.00 15.00 H new ATOM 0 HA ARG A 21 -5.713 -0.819 -8.157 1.00 15.00 H new ATOM 0 HB2 ARG A 21 -7.536 -0.814 -6.436 1.00 15.00 H new ATOM 0 HB3 ARG A 21 -6.333 -1.035 -5.181 1.00 15.00 H new ATOM 0 HG2 ARG A 21 -7.100 1.316 -5.372 1.00 15.00 H new ATOM 0 HG3 ARG A 21 -5.372 1.150 -5.610 1.00 15.00 H new ATOM 0 HD2 ARG A 21 -6.534 2.688 -7.249 1.00 15.00 H new ATOM 0 HD3 ARG A 21 -5.558 1.429 -7.979 1.00 15.00 H new ATOM 0 HE ARG A 21 -8.257 0.488 -7.708 1.00 15.00 H new ATOM 0 HH11 ARG A 21 -6.418 2.933 -9.478 1.00 15.00 H new ATOM 0 HH12 ARG A 21 -7.413 2.792 -10.932 1.00 15.00 H new ATOM 0 HH21 ARG A 21 -9.489 0.269 -9.587 1.00 15.00 H new ATOM 0 HH22 ARG A 21 -9.150 1.285 -10.993 1.00 15.00 H new ATOM 247 N VAL A 22 -3.505 0.005 -7.231 1.00 15.00 N ATOM 248 CA VAL A 22 -2.118 0.276 -6.897 1.00 15.00 C ATOM 249 C VAL A 22 -2.034 1.082 -5.610 1.00 15.00 C ATOM 250 O VAL A 22 -2.258 2.289 -5.589 1.00 15.00 O ATOM 251 CB VAL A 22 -1.373 1.015 -8.028 1.00 15.00 C ATOM 252 CG1 VAL A 22 -1.009 0.042 -9.139 1.00 15.00 C ATOM 253 CG2 VAL A 22 -2.210 2.160 -8.584 1.00 15.00 C ATOM 0 H VAL A 22 -3.946 0.706 -7.827 1.00 15.00 H new ATOM 0 HA VAL A 22 -1.629 -0.688 -6.760 1.00 15.00 H new ATOM 0 HB VAL A 22 -0.459 1.438 -7.611 1.00 15.00 H new ATOM 0 HG11 VAL A 22 -0.484 0.575 -9.932 1.00 15.00 H new ATOM 0 HG12 VAL A 22 -0.365 -0.742 -8.740 1.00 15.00 H new ATOM 0 HG13 VAL A 22 -1.917 -0.405 -9.543 1.00 15.00 H new ATOM 0 HG21 VAL A 22 -1.658 2.661 -9.379 1.00 15.00 H new ATOM 0 HG22 VAL A 22 -3.145 1.767 -8.983 1.00 15.00 H new ATOM 0 HG23 VAL A 22 -2.427 2.872 -7.788 1.00 15.00 H new ATOM 263 N TYR A 23 -1.726 0.380 -4.539 1.00 15.00 N ATOM 264 CA TYR A 23 -1.692 0.958 -3.210 1.00 15.00 C ATOM 265 C TYR A 23 -0.250 1.182 -2.783 1.00 15.00 C ATOM 266 O TYR A 23 0.655 0.446 -3.194 1.00 15.00 O ATOM 267 CB TYR A 23 -2.431 0.062 -2.201 1.00 15.00 C ATOM 268 CG TYR A 23 -1.640 -1.130 -1.699 1.00 15.00 C ATOM 269 CD1 TYR A 23 -1.546 -2.296 -2.445 1.00 15.00 C ATOM 270 CD2 TYR A 23 -0.993 -1.085 -0.470 1.00 15.00 C ATOM 271 CE1 TYR A 23 -0.828 -3.384 -1.984 1.00 15.00 C ATOM 272 CE2 TYR A 23 -0.274 -2.168 -0.004 1.00 15.00 C ATOM 273 CZ TYR A 23 -0.195 -3.313 -0.763 1.00 15.00 C ATOM 274 OH TYR A 23 0.520 -4.394 -0.301 1.00 15.00 O ATOM 0 H TYR A 23 -1.491 -0.612 -4.565 1.00 15.00 H new ATOM 0 HA TYR A 23 -2.205 1.920 -3.233 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -2.724 0.670 -1.345 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -3.349 -0.300 -2.664 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -2.042 -2.355 -3.402 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -1.053 -0.189 0.130 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -0.764 -4.284 -2.578 1.00 15.00 H new ATOM 0 HE2 TYR A 23 0.224 -2.116 0.953 1.00 15.00 H new ATOM 0 HH TYR A 23 0.906 -4.181 0.574 1.00 15.00 H new ATOM 284 N TYR A 24 -0.037 2.181 -1.955 1.00 15.00 N ATOM 285 CA TYR A 24 1.298 2.537 -1.531 1.00 15.00 C ATOM 286 C TYR A 24 1.669 1.744 -0.273 1.00 15.00 C ATOM 287 O TYR A 24 1.205 2.037 0.829 1.00 15.00 O ATOM 288 CB TYR A 24 1.375 4.034 -1.236 1.00 15.00 C ATOM 289 CG TYR A 24 1.272 4.927 -2.452 1.00 15.00 C ATOM 290 CD1 TYR A 24 0.047 5.189 -3.058 1.00 15.00 C ATOM 291 CD2 TYR A 24 2.403 5.539 -2.970 1.00 15.00 C ATOM 292 CE1 TYR A 24 -0.042 6.033 -4.146 1.00 15.00 C ATOM 293 CE2 TYR A 24 2.323 6.380 -4.058 1.00 15.00 C ATOM 294 CZ TYR A 24 1.100 6.626 -4.641 1.00 15.00 C ATOM 295 OH TYR A 24 1.021 7.466 -5.728 1.00 15.00 O ATOM 0 H TYR A 24 -0.776 2.763 -1.561 1.00 15.00 H new ATOM 0 HA TYR A 24 1.999 2.297 -2.331 1.00 15.00 H new ATOM 0 HB2 TYR A 24 0.575 4.295 -0.543 1.00 15.00 H new ATOM 0 HB3 TYR A 24 2.317 4.242 -0.729 1.00 15.00 H new ATOM 0 HD1 TYR A 24 -0.848 4.725 -2.671 1.00 15.00 H new ATOM 0 HD2 TYR A 24 3.364 5.353 -2.513 1.00 15.00 H new ATOM 0 HE1 TYR A 24 -0.999 6.228 -4.606 1.00 15.00 H new ATOM 0 HE2 TYR A 24 3.215 6.844 -4.452 1.00 15.00 H new ATOM 0 HH TYR A 24 1.915 7.800 -5.949 1.00 15.00 H new ATOM 305 N PHE A 25 2.453 0.694 -0.466 1.00 15.00 N ATOM 306 CA PHE A 25 2.931 -0.148 0.622 1.00 15.00 C ATOM 307 C PHE A 25 4.276 0.370 1.104 1.00 15.00 C ATOM 308 O PHE A 25 5.225 0.441 0.332 1.00 15.00 O ATOM 309 CB PHE A 25 3.056 -1.606 0.133 1.00 15.00 C ATOM 310 CG PHE A 25 3.854 -2.509 1.041 1.00 15.00 C ATOM 311 CD1 PHE A 25 5.228 -2.584 0.899 1.00 15.00 C ATOM 312 CD2 PHE A 25 3.246 -3.275 2.028 1.00 15.00 C ATOM 313 CE1 PHE A 25 5.982 -3.391 1.717 1.00 15.00 C ATOM 314 CE2 PHE A 25 4.002 -4.089 2.850 1.00 15.00 C ATOM 315 CZ PHE A 25 5.376 -4.142 2.694 1.00 15.00 C ATOM 0 H PHE A 25 2.778 0.400 -1.387 1.00 15.00 H new ATOM 0 HA PHE A 25 2.223 -0.119 1.451 1.00 15.00 H new ATOM 0 HB2 PHE A 25 2.056 -2.023 0.016 1.00 15.00 H new ATOM 0 HB3 PHE A 25 3.518 -1.606 -0.854 1.00 15.00 H new ATOM 0 HD1 PHE A 25 5.716 -1.999 0.133 1.00 15.00 H new ATOM 0 HD2 PHE A 25 2.174 -3.234 2.154 1.00 15.00 H new ATOM 0 HE1 PHE A 25 7.054 -3.435 1.591 1.00 15.00 H new ATOM 0 HE2 PHE A 25 3.521 -4.683 3.613 1.00 15.00 H new ATOM 0 HZ PHE A 25 5.970 -4.772 3.339 1.00 15.00 H new ATOM 325 N ASN A 26 4.366 0.738 2.368 1.00 15.00 N ATOM 326 CA ASN A 26 5.630 1.214 2.905 1.00 15.00 C ATOM 327 C ASN A 26 6.143 0.233 3.953 1.00 15.00 C ATOM 328 O ASN A 26 5.423 -0.134 4.876 1.00 15.00 O ATOM 329 CB ASN A 26 5.491 2.638 3.480 1.00 15.00 C ATOM 330 CG ASN A 26 5.136 2.690 4.958 1.00 15.00 C ATOM 331 OD1 ASN A 26 6.014 2.597 5.821 1.00 15.00 O ATOM 332 ND2 ASN A 26 3.860 2.873 5.258 1.00 15.00 N ATOM 0 H ASN A 26 3.594 0.718 3.034 1.00 15.00 H new ATOM 0 HA ASN A 26 6.359 1.270 2.097 1.00 15.00 H new ATOM 0 HB2 ASN A 26 6.429 3.172 3.326 1.00 15.00 H new ATOM 0 HB3 ASN A 26 4.725 3.170 2.916 1.00 15.00 H new ATOM 0 HD21 ASN A 26 3.570 2.942 6.234 1.00 15.00 H new ATOM 0 HD22 ASN A 26 3.166 2.945 4.514 1.00 15.00 H new ATOM 339 N HIS A 27 7.382 -0.214 3.799 1.00 15.00 N ATOM 340 CA HIS A 27 7.947 -1.177 4.742 1.00 15.00 C ATOM 341 C HIS A 27 8.886 -0.522 5.745 1.00 15.00 C ATOM 342 O HIS A 27 9.542 -1.216 6.518 1.00 15.00 O ATOM 343 CB HIS A 27 8.645 -2.352 4.038 1.00 15.00 C ATOM 344 CG HIS A 27 9.319 -2.028 2.744 1.00 15.00 C ATOM 345 ND1 HIS A 27 10.504 -1.333 2.638 1.00 15.00 N ATOM 346 CD2 HIS A 27 8.957 -2.342 1.485 1.00 15.00 C ATOM 347 CE1 HIS A 27 10.837 -1.234 1.364 1.00 15.00 C ATOM 348 NE2 HIS A 27 9.913 -1.839 0.647 1.00 15.00 N ATOM 0 H HIS A 27 8.008 0.067 3.044 1.00 15.00 H new ATOM 0 HA HIS A 27 7.098 -1.580 5.293 1.00 15.00 H new ATOM 0 HB2 HIS A 27 9.388 -2.769 4.718 1.00 15.00 H new ATOM 0 HB3 HIS A 27 7.906 -3.132 3.856 1.00 15.00 H new ATOM 0 HD2 HIS A 27 8.074 -2.890 1.192 1.00 15.00 H new ATOM 0 HE1 HIS A 27 11.716 -0.741 0.977 1.00 15.00 H new ATOM 0 HE2 HIS A 27 9.911 -1.919 -0.370 1.00 15.00 H new ATOM 357 N ILE A 28 8.931 0.804 5.766 1.00 15.00 N ATOM 358 CA ILE A 28 9.647 1.495 6.833 1.00 15.00 C ATOM 359 C ILE A 28 8.831 1.348 8.102 1.00 15.00 C ATOM 360 O ILE A 28 9.333 0.944 9.150 1.00 15.00 O ATOM 361 CB ILE A 28 9.862 3.007 6.569 1.00 15.00 C ATOM 362 CG1 ILE A 28 10.032 3.302 5.080 1.00 15.00 C ATOM 363 CG2 ILE A 28 11.066 3.515 7.344 1.00 15.00 C ATOM 364 CD1 ILE A 28 8.719 3.577 4.389 1.00 15.00 C ATOM 0 H ILE A 28 8.492 1.412 5.074 1.00 15.00 H new ATOM 0 HA ILE A 28 10.637 1.045 6.905 1.00 15.00 H new ATOM 0 HB ILE A 28 8.969 3.530 6.912 1.00 15.00 H new ATOM 0 HG12 ILE A 28 10.690 4.162 4.957 1.00 15.00 H new ATOM 0 HG13 ILE A 28 10.521 2.455 4.599 1.00 15.00 H new ATOM 0 HG21 ILE A 28 11.203 4.578 7.147 1.00 15.00 H new ATOM 0 HG22 ILE A 28 10.903 3.361 8.411 1.00 15.00 H new ATOM 0 HG23 ILE A 28 11.957 2.970 7.031 1.00 15.00 H new ATOM 0 HD11 ILE A 28 8.899 3.780 3.333 1.00 15.00 H new ATOM 0 HD12 ILE A 28 8.068 2.708 4.485 1.00 15.00 H new ATOM 0 HD13 ILE A 28 8.240 4.442 4.848 1.00 15.00 H new ATOM 376 N THR A 29 7.553 1.670 7.977 1.00 15.00 N ATOM 377 CA THR A 29 6.602 1.454 9.042 1.00 15.00 C ATOM 378 C THR A 29 5.975 0.061 8.913 1.00 15.00 C ATOM 379 O THR A 29 5.419 -0.469 9.875 1.00 15.00 O ATOM 380 CB THR A 29 5.500 2.534 9.015 1.00 15.00 C ATOM 381 OG1 THR A 29 6.100 3.830 8.886 1.00 15.00 O ATOM 382 CG2 THR A 29 4.646 2.499 10.277 1.00 15.00 C ATOM 0 H THR A 29 7.153 2.086 7.136 1.00 15.00 H new ATOM 0 HA THR A 29 7.129 1.521 9.994 1.00 15.00 H new ATOM 0 HB THR A 29 4.854 2.330 8.162 1.00 15.00 H new ATOM 0 HG1 THR A 29 5.399 4.515 8.867 1.00 15.00 H new ATOM 0 HG21 THR A 29 3.881 3.274 10.221 1.00 15.00 H new ATOM 0 HG22 THR A 29 4.168 1.523 10.366 1.00 15.00 H new ATOM 0 HG23 THR A 29 5.277 2.675 11.148 1.00 15.00 H new ATOM 390 N ASN A 30 6.080 -0.512 7.698 1.00 15.00 N ATOM 391 CA ASN A 30 5.513 -1.834 7.370 1.00 15.00 C ATOM 392 C ASN A 30 3.994 -1.720 7.224 1.00 15.00 C ATOM 393 O ASN A 30 3.269 -2.712 7.191 1.00 15.00 O ATOM 394 CB ASN A 30 5.904 -2.880 8.432 1.00 15.00 C ATOM 395 CG ASN A 30 5.676 -4.318 7.987 1.00 15.00 C ATOM 396 OD1 ASN A 30 4.619 -4.901 8.223 1.00 15.00 O ATOM 397 ND2 ASN A 30 6.680 -4.911 7.359 1.00 15.00 N ATOM 0 H ASN A 30 6.562 -0.070 6.915 1.00 15.00 H new ATOM 0 HA ASN A 30 5.926 -2.174 6.420 1.00 15.00 H new ATOM 0 HB2 ASN A 30 6.956 -2.750 8.687 1.00 15.00 H new ATOM 0 HB3 ASN A 30 5.331 -2.695 9.340 1.00 15.00 H new ATOM 0 HD21 ASN A 30 6.590 -5.881 7.055 1.00 15.00 H new ATOM 0 HD22 ASN A 30 7.543 -4.398 7.179 1.00 15.00 H new ATOM 404 N ALA A 31 3.531 -0.488 7.060 1.00 15.00 N ATOM 405 CA ALA A 31 2.112 -0.215 6.930 1.00 15.00 C ATOM 406 C ALA A 31 1.683 -0.258 5.467 1.00 15.00 C ATOM 407 O ALA A 31 2.391 0.226 4.579 1.00 15.00 O ATOM 408 CB ALA A 31 1.778 1.135 7.540 1.00 15.00 C ATOM 0 H ALA A 31 4.124 0.341 7.014 1.00 15.00 H new ATOM 0 HA ALA A 31 1.564 -0.988 7.468 1.00 15.00 H new ATOM 0 HB1 ALA A 31 0.710 1.327 7.436 1.00 15.00 H new ATOM 0 HB2 ALA A 31 2.045 1.133 8.597 1.00 15.00 H new ATOM 0 HB3 ALA A 31 2.339 1.915 7.026 1.00 15.00 H new ATOM 414 N SER A 32 0.527 -0.844 5.223 1.00 15.00 N ATOM 415 CA SER A 32 -0.007 -0.956 3.878 1.00 15.00 C ATOM 416 C SER A 32 -1.131 0.054 3.671 1.00 15.00 C ATOM 417 O SER A 32 -2.198 -0.064 4.275 1.00 15.00 O ATOM 418 CB SER A 32 -0.516 -2.377 3.652 1.00 15.00 C ATOM 419 OG SER A 32 0.519 -3.325 3.846 1.00 15.00 O ATOM 0 H SER A 32 -0.066 -1.253 5.945 1.00 15.00 H new ATOM 0 HA SER A 32 0.781 -0.741 3.157 1.00 15.00 H new ATOM 0 HB2 SER A 32 -1.338 -2.586 4.337 1.00 15.00 H new ATOM 0 HB3 SER A 32 -0.913 -2.468 2.641 1.00 15.00 H new ATOM 0 HG SER A 32 0.168 -4.228 3.697 1.00 15.00 H new ATOM 425 N GLN A 33 -0.889 1.053 2.834 1.00 15.00 N ATOM 426 CA GLN A 33 -1.854 2.127 2.649 1.00 15.00 C ATOM 427 C GLN A 33 -2.373 2.186 1.218 1.00 15.00 C ATOM 428 O GLN A 33 -1.645 2.540 0.299 1.00 15.00 O ATOM 429 CB GLN A 33 -1.239 3.476 3.027 1.00 15.00 C ATOM 430 CG GLN A 33 -0.845 3.581 4.493 1.00 15.00 C ATOM 431 CD GLN A 33 -0.387 4.975 4.886 1.00 15.00 C ATOM 432 OE1 GLN A 33 0.441 5.140 5.780 1.00 15.00 O ATOM 433 NE2 GLN A 33 -0.918 5.992 4.220 1.00 15.00 N ATOM 0 H GLN A 33 -0.040 1.142 2.276 1.00 15.00 H new ATOM 0 HA GLN A 33 -2.697 1.914 3.307 1.00 15.00 H new ATOM 0 HB2 GLN A 33 -0.357 3.649 2.410 1.00 15.00 H new ATOM 0 HB3 GLN A 33 -1.951 4.268 2.794 1.00 15.00 H new ATOM 0 HG2 GLN A 33 -1.695 3.295 5.113 1.00 15.00 H new ATOM 0 HG3 GLN A 33 -0.045 2.870 4.701 1.00 15.00 H new ATOM 0 HE21 GLN A 33 -1.602 5.818 3.484 1.00 15.00 H new ATOM 0 HE22 GLN A 33 -0.642 6.948 4.444 1.00 15.00 H new ATOM 442 N TRP A 34 -3.637 1.829 1.038 1.00 15.00 N ATOM 443 CA TRP A 34 -4.310 2.027 -0.245 1.00 15.00 C ATOM 444 C TRP A 34 -4.526 3.496 -0.463 1.00 15.00 C ATOM 445 O TRP A 34 -4.470 4.007 -1.583 1.00 15.00 O ATOM 446 CB TRP A 34 -5.681 1.380 -0.245 1.00 15.00 C ATOM 447 CG TRP A 34 -5.675 -0.101 -0.210 1.00 15.00 C ATOM 448 CD1 TRP A 34 -5.006 -0.897 0.664 1.00 15.00 C ATOM 449 CD2 TRP A 34 -6.407 -0.968 -1.074 1.00 15.00 C ATOM 450 NE1 TRP A 34 -5.281 -2.205 0.398 1.00 15.00 N ATOM 451 CE2 TRP A 34 -6.137 -2.274 -0.662 1.00 15.00 C ATOM 452 CE3 TRP A 34 -7.267 -0.766 -2.156 1.00 15.00 C ATOM 453 CZ2 TRP A 34 -6.692 -3.377 -1.282 1.00 15.00 C ATOM 454 CZ3 TRP A 34 -7.817 -1.870 -2.779 1.00 15.00 C ATOM 455 CH2 TRP A 34 -7.526 -3.165 -2.336 1.00 15.00 C ATOM 0 H TRP A 34 -4.218 1.402 1.759 1.00 15.00 H new ATOM 0 HA TRP A 34 -3.686 1.585 -1.022 1.00 15.00 H new ATOM 0 HB2 TRP A 34 -6.239 1.746 0.617 1.00 15.00 H new ATOM 0 HB3 TRP A 34 -6.220 1.705 -1.135 1.00 15.00 H new ATOM 0 HD1 TRP A 34 -4.355 -0.546 1.451 1.00 15.00 H new ATOM 0 HE1 TRP A 34 -4.907 -3.004 0.909 1.00 15.00 H new ATOM 0 HE3 TRP A 34 -7.497 0.232 -2.498 1.00 15.00 H new ATOM 0 HZ2 TRP A 34 -6.471 -4.377 -0.940 1.00 15.00 H new ATOM 0 HZ3 TRP A 34 -8.481 -1.731 -3.620 1.00 15.00 H new ATOM 0 HH2 TRP A 34 -7.971 -4.011 -2.839 1.00 15.00 H new ATOM 466 N GLU A 35 -4.830 4.147 0.636 1.00 15.00 N ATOM 467 CA GLU A 35 -5.109 5.548 0.647 1.00 15.00 C ATOM 468 C GLU A 35 -3.791 6.306 0.494 1.00 15.00 C ATOM 469 O GLU A 35 -2.744 5.847 0.963 1.00 15.00 O ATOM 470 CB GLU A 35 -5.836 5.883 1.952 1.00 15.00 C ATOM 471 CG GLU A 35 -4.934 5.876 3.179 1.00 15.00 C ATOM 472 CD GLU A 35 -5.481 6.728 4.303 1.00 15.00 C ATOM 473 OE1 GLU A 35 -6.636 6.511 4.711 1.00 15.00 O ATOM 474 OE2 GLU A 35 -4.755 7.631 4.774 1.00 15.00 O1- ATOM 0 H GLU A 35 -4.889 3.705 1.554 1.00 15.00 H new ATOM 0 HA GLU A 35 -5.756 5.843 -0.179 1.00 15.00 H new ATOM 0 HB2 GLU A 35 -6.297 6.866 1.858 1.00 15.00 H new ATOM 0 HB3 GLU A 35 -6.643 5.165 2.102 1.00 15.00 H new ATOM 0 HG2 GLU A 35 -4.811 4.851 3.530 1.00 15.00 H new ATOM 0 HG3 GLU A 35 -3.944 6.238 2.901 1.00 15.00 H new ATOM 481 N ARG A 36 -3.849 7.466 -0.140 1.00 15.00 N ATOM 482 CA ARG A 36 -2.646 8.159 -0.588 1.00 15.00 C ATOM 483 C ARG A 36 -1.835 8.701 0.593 1.00 15.00 C ATOM 484 O ARG A 36 -2.377 9.385 1.463 1.00 15.00 O ATOM 485 CB ARG A 36 -3.046 9.283 -1.552 1.00 15.00 C ATOM 486 CG ARG A 36 -1.879 10.087 -2.102 1.00 15.00 C ATOM 487 CD ARG A 36 -2.311 10.989 -3.253 1.00 15.00 C ATOM 488 NE ARG A 36 -3.462 11.825 -2.914 1.00 15.00 N ATOM 489 CZ ARG A 36 -3.543 13.127 -3.194 1.00 15.00 C ATOM 490 NH1 ARG A 36 -2.552 13.743 -3.826 1.00 15.00 N1+ ATOM 491 NH2 ARG A 36 -4.622 13.816 -2.851 1.00 15.00 N ATOM 0 H ARG A 36 -4.719 7.951 -0.358 1.00 15.00 H new ATOM 0 HA ARG A 36 -2.002 7.450 -1.109 1.00 15.00 H new ATOM 0 HB2 ARG A 36 -3.598 8.850 -2.386 1.00 15.00 H new ATOM 0 HB3 ARG A 36 -3.727 9.961 -1.037 1.00 15.00 H new ATOM 0 HG2 ARG A 36 -1.447 10.694 -1.306 1.00 15.00 H new ATOM 0 HG3 ARG A 36 -1.098 9.408 -2.445 1.00 15.00 H new ATOM 0 HD2 ARG A 36 -1.476 11.627 -3.542 1.00 15.00 H new ATOM 0 HD3 ARG A 36 -2.556 10.374 -4.119 1.00 15.00 H new ATOM 0 HE ARG A 36 -4.249 11.387 -2.435 1.00 15.00 H new ATOM 0 HH11 ARG A 36 -1.720 13.221 -4.102 1.00 15.00 H new ATOM 0 HH12 ARG A 36 -2.622 14.739 -4.036 1.00 15.00 H new ATOM 0 HH21 ARG A 36 -5.393 13.351 -2.372 1.00 15.00 H new ATOM 0 HH22 ARG A 36 -4.681 14.811 -3.066 1.00 15.00 H new ATOM 505 N PRO A 37 -0.513 8.400 0.619 1.00 15.00 N ATOM 506 CA PRO A 37 0.389 8.771 1.718 1.00 15.00 C ATOM 507 C PRO A 37 0.295 10.247 2.087 1.00 15.00 C ATOM 508 O PRO A 37 0.264 10.599 3.265 1.00 15.00 O ATOM 509 CB PRO A 37 1.802 8.457 1.180 1.00 15.00 C ATOM 510 CG PRO A 37 1.624 8.127 -0.265 1.00 15.00 C ATOM 511 CD PRO A 37 0.204 7.667 -0.431 1.00 15.00 C ATOM 0 HA PRO A 37 0.134 8.226 2.627 1.00 15.00 H new ATOM 0 HB2 PRO A 37 2.467 9.311 1.307 1.00 15.00 H new ATOM 0 HB3 PRO A 37 2.249 7.622 1.719 1.00 15.00 H new ATOM 0 HG2 PRO A 37 1.824 8.998 -0.888 1.00 15.00 H new ATOM 0 HG3 PRO A 37 2.322 7.348 -0.573 1.00 15.00 H new ATOM 0 HD2 PRO A 37 -0.182 7.904 -1.422 1.00 15.00 H new ATOM 0 HD3 PRO A 37 0.113 6.588 -0.303 1.00 15.00 H new ATOM 519 N SER A 38 0.272 11.106 1.078 1.00 15.00 N ATOM 520 CA SER A 38 0.221 12.542 1.298 1.00 15.00 C ATOM 521 C SER A 38 -0.394 13.240 0.093 1.00 15.00 C ATOM 522 O SER A 38 -0.017 12.973 -1.049 1.00 15.00 O ATOM 523 CB SER A 38 1.631 13.083 1.555 1.00 15.00 C ATOM 524 OG SER A 38 2.219 12.449 2.678 1.00 15.00 O ATOM 0 H SER A 38 0.288 10.831 0.096 1.00 15.00 H new ATOM 0 HA SER A 38 -0.400 12.741 2.171 1.00 15.00 H new ATOM 0 HB2 SER A 38 2.253 12.922 0.674 1.00 15.00 H new ATOM 0 HB3 SER A 38 1.587 14.159 1.722 1.00 15.00 H new ATOM 0 HG SER A 38 3.119 12.809 2.823 1.00 15.00 H new ATOM 530 N GLY A 39 -1.337 14.128 0.354 1.00 15.00 N ATOM 531 CA GLY A 39 -1.948 14.891 -0.708 1.00 15.00 C ATOM 532 C GLY A 39 -1.978 16.363 -0.379 1.00 15.00 C ATOM 533 O GLY A 39 -2.081 16.699 0.820 1.00 15.00 O ATOM 534 OXT GLY A 39 -1.880 17.188 -1.309 1.00 15.00 O ATOM 0 H GLY A 39 -1.691 14.334 1.288 1.00 15.00 H new ATOM 0 HA2 GLY A 39 -1.396 14.735 -1.635 1.00 15.00 H new ATOM 0 HA3 GLY A 39 -2.964 14.533 -0.878 1.00 15.00 H new TER 538 GLY A 39 ATOM 539 N ARG B 208 -0.841 -14.301 -1.167 1.00 15.00 N ATOM 540 CA ARG B 208 -2.098 -13.731 -0.631 1.00 15.00 C ATOM 541 C ARG B 208 -1.797 -12.693 0.441 1.00 15.00 C ATOM 542 O ARG B 208 -1.687 -13.020 1.623 1.00 15.00 O ATOM 543 CB ARG B 208 -2.973 -14.846 -0.058 1.00 15.00 C ATOM 544 CG ARG B 208 -4.321 -14.391 0.484 1.00 15.00 C ATOM 545 CD ARG B 208 -5.050 -15.558 1.128 1.00 15.00 C ATOM 546 NE ARG B 208 -6.341 -15.181 1.698 1.00 15.00 N ATOM 547 CZ ARG B 208 -6.850 -15.736 2.802 1.00 15.00 C ATOM 548 NH1 ARG B 208 -6.123 -16.596 3.513 1.00 15.00 N1+ ATOM 549 NH2 ARG B 208 -8.073 -15.416 3.207 1.00 15.00 N ATOM 0 HA ARG B 208 -2.635 -13.241 -1.443 1.00 15.00 H new ATOM 0 HB2 ARG B 208 -3.143 -15.590 -0.836 1.00 15.00 H new ATOM 0 HB3 ARG B 208 -2.425 -15.342 0.743 1.00 15.00 H new ATOM 0 HG2 ARG B 208 -4.177 -13.595 1.215 1.00 15.00 H new ATOM 0 HG3 ARG B 208 -4.925 -13.977 -0.324 1.00 15.00 H new ATOM 0 HD2 ARG B 208 -5.202 -16.339 0.383 1.00 15.00 H new ATOM 0 HD3 ARG B 208 -4.423 -15.983 1.912 1.00 15.00 H new ATOM 0 HE ARG B 208 -6.883 -14.456 1.228 1.00 15.00 H new ATOM 0 HH11 ARG B 208 -5.176 -16.832 3.215 1.00 15.00 H new ATOM 0 HH12 ARG B 208 -6.513 -17.019 4.355 1.00 15.00 H new ATOM 0 HH21 ARG B 208 -8.627 -14.745 2.675 1.00 15.00 H new ATOM 0 HH22 ARG B 208 -8.459 -15.841 4.050 1.00 15.00 H new ATOM 565 N ILE B 209 -1.582 -11.460 0.011 1.00 15.00 N ATOM 566 CA ILE B 209 -1.366 -10.351 0.927 1.00 15.00 C ATOM 567 C ILE B 209 -2.073 -9.105 0.428 1.00 15.00 C ATOM 568 O ILE B 209 -1.504 -8.326 -0.339 1.00 15.00 O ATOM 569 CB ILE B 209 0.140 -10.027 1.132 1.00 15.00 C ATOM 570 CG1 ILE B 209 0.906 -10.136 -0.194 1.00 15.00 C ATOM 571 CG2 ILE B 209 0.744 -10.944 2.183 1.00 15.00 C ATOM 572 CD1 ILE B 209 2.363 -9.735 -0.094 1.00 15.00 C ATOM 0 H ILE B 209 -1.552 -11.201 -0.975 1.00 15.00 H new ATOM 0 HA ILE B 209 -1.778 -10.662 1.887 1.00 15.00 H new ATOM 0 HB ILE B 209 0.225 -9.000 1.486 1.00 15.00 H new ATOM 0 HG12 ILE B 209 0.846 -11.163 -0.554 1.00 15.00 H new ATOM 0 HG13 ILE B 209 0.416 -9.508 -0.938 1.00 15.00 H new ATOM 0 HG21 ILE B 209 1.799 -10.703 2.313 1.00 15.00 H new ATOM 0 HG22 ILE B 209 0.221 -10.807 3.129 1.00 15.00 H new ATOM 0 HG23 ILE B 209 0.646 -11.981 1.861 1.00 15.00 H new ATOM 0 HD11 ILE B 209 2.837 -9.839 -1.070 1.00 15.00 H new ATOM 0 HD12 ILE B 209 2.433 -8.698 0.235 1.00 15.00 H new ATOM 0 HD13 ILE B 209 2.869 -10.379 0.625 1.00 15.00 H new HETATM 584 N SEP B 210 -3.318 -8.916 0.825 1.00 15.00 N HETATM 585 CA SEP B 210 -3.976 -7.676 0.512 1.00 15.00 C HETATM 586 CB SEP B 210 -4.895 -7.746 -0.672 1.00 15.00 C HETATM 587 OG SEP B 210 -5.979 -8.645 -0.477 1.00 15.00 O HETATM 588 C SEP B 210 -4.671 -7.047 1.698 1.00 15.00 C HETATM 589 O SEP B 210 -5.431 -7.656 2.452 1.00 15.00 O HETATM 590 P SEP B 210 -5.877 -10.261 -0.716 1.00 15.00 P HETATM 591 O1P SEP B 210 -4.510 -10.603 -1.129 1.00 15.00 O HETATM 592 O2P SEP B 210 -6.830 -10.646 -1.768 1.00 15.00 O HETATM 593 O3P SEP B 210 -6.208 -10.947 0.532 1.00 15.00 O HETATM 0 HB3 SEP B 210 -5.288 -6.751 -0.880 1.00 15.00 H new HETATM 0 HB2 SEP B 210 -4.327 -8.055 -1.549 1.00 15.00 H new HETATM 0 HA SEP B 210 -3.155 -7.018 0.227 1.00 15.00 H new ATOM 598 N PRO B 211 -4.365 -5.778 1.811 1.00 15.00 N ATOM 599 CA PRO B 211 -4.811 -4.854 2.861 1.00 15.00 C ATOM 600 C PRO B 211 -6.225 -4.351 2.715 1.00 15.00 C ATOM 601 O PRO B 211 -6.760 -4.149 1.630 1.00 15.00 O ATOM 602 CB PRO B 211 -3.877 -3.657 2.662 1.00 15.00 C ATOM 603 CG PRO B 211 -2.823 -4.098 1.710 1.00 15.00 C ATOM 604 CD PRO B 211 -3.486 -5.121 0.860 1.00 15.00 C ATOM 0 HA PRO B 211 -4.786 -5.354 3.829 1.00 15.00 H new ATOM 0 HB2 PRO B 211 -4.423 -2.800 2.267 1.00 15.00 H new ATOM 0 HB3 PRO B 211 -3.438 -3.346 3.610 1.00 15.00 H new ATOM 0 HG2 PRO B 211 -2.456 -3.264 1.112 1.00 15.00 H new ATOM 0 HG3 PRO B 211 -1.964 -4.516 2.236 1.00 15.00 H new ATOM 0 HD2 PRO B 211 -4.040 -4.671 0.036 1.00 15.00 H new ATOM 0 HD3 PRO B 211 -2.769 -5.814 0.421 1.00 15.00 H new ATOM 612 N PRO B 212 -6.809 -4.178 3.870 1.00 15.00 N ATOM 613 CA PRO B 212 -7.936 -3.271 4.111 1.00 15.00 C ATOM 614 C PRO B 212 -7.469 -1.803 4.047 1.00 15.00 C ATOM 615 O PRO B 212 -6.349 -1.494 4.466 1.00 15.00 O ATOM 616 CB PRO B 212 -8.336 -3.635 5.544 1.00 15.00 C ATOM 617 CG PRO B 212 -7.087 -4.200 6.148 1.00 15.00 C ATOM 618 CD PRO B 212 -6.389 -4.911 5.065 1.00 15.00 C ATOM 0 HA PRO B 212 -8.743 -3.367 3.384 1.00 15.00 H new ATOM 0 HB2 PRO B 212 -8.683 -2.760 6.094 1.00 15.00 H new ATOM 0 HB3 PRO B 212 -9.148 -4.362 5.557 1.00 15.00 H new ATOM 0 HG2 PRO B 212 -6.461 -3.408 6.559 1.00 15.00 H new ATOM 0 HG3 PRO B 212 -7.324 -4.878 6.968 1.00 15.00 H new ATOM 0 HD2 PRO B 212 -5.307 -4.885 5.196 1.00 15.00 H new ATOM 0 HD3 PRO B 212 -6.679 -5.961 5.018 1.00 15.00 H new ATOM 626 N LEU B 213 -8.308 -0.894 3.549 1.00 15.00 N ATOM 627 CA LEU B 213 -7.910 0.514 3.441 1.00 15.00 C ATOM 628 C LEU B 213 -8.049 1.198 4.785 1.00 15.00 C ATOM 629 O LEU B 213 -9.046 1.041 5.488 1.00 15.00 O ATOM 630 CB LEU B 213 -8.688 1.275 2.349 1.00 15.00 C ATOM 631 CG LEU B 213 -8.657 0.597 0.981 1.00 15.00 C ATOM 632 CD1 LEU B 213 -9.599 -0.597 0.924 1.00 15.00 C ATOM 633 CD2 LEU B 213 -8.999 1.566 -0.133 1.00 15.00 C ATOM 0 H LEU B 213 -9.251 -1.099 3.219 1.00 15.00 H new ATOM 0 HA LEU B 213 -6.864 0.531 3.136 1.00 15.00 H new ATOM 0 HB2 LEU B 213 -9.725 1.385 2.666 1.00 15.00 H new ATOM 0 HB3 LEU B 213 -8.275 2.279 2.255 1.00 15.00 H new ATOM 0 HG LEU B 213 -7.636 0.244 0.835 1.00 15.00 H new ATOM 0 HD11 LEU B 213 -9.549 -1.053 -0.065 1.00 15.00 H new ATOM 0 HD12 LEU B 213 -9.305 -1.329 1.676 1.00 15.00 H new ATOM 0 HD13 LEU B 213 -10.619 -0.266 1.120 1.00 15.00 H new ATOM 0 HD21 LEU B 213 -8.966 1.046 -1.090 1.00 15.00 H new ATOM 0 HD22 LEU B 213 -10.000 1.967 0.028 1.00 15.00 H new ATOM 0 HD23 LEU B 213 -8.277 2.383 -0.139 1.00 15.00 H new ATOM 645 N PRO B 214 -7.023 1.974 5.114 1.00 15.00 N ATOM 646 CA PRO B 214 -6.835 2.620 6.429 1.00 15.00 C ATOM 647 C PRO B 214 -7.993 3.520 6.880 1.00 15.00 C ATOM 648 O PRO B 214 -8.011 3.981 8.023 1.00 15.00 O ATOM 649 CB PRO B 214 -5.564 3.454 6.235 1.00 15.00 C ATOM 650 CG PRO B 214 -4.854 2.828 5.080 1.00 15.00 C ATOM 651 CD PRO B 214 -5.925 2.271 4.188 1.00 15.00 C ATOM 0 HA PRO B 214 -6.778 1.867 7.215 1.00 15.00 H new ATOM 0 HB2 PRO B 214 -5.805 4.497 6.030 1.00 15.00 H new ATOM 0 HB3 PRO B 214 -4.944 3.441 7.132 1.00 15.00 H new ATOM 0 HG2 PRO B 214 -4.248 3.563 4.550 1.00 15.00 H new ATOM 0 HG3 PRO B 214 -4.179 2.041 5.417 1.00 15.00 H new ATOM 0 HD2 PRO B 214 -6.226 2.990 3.426 1.00 15.00 H new ATOM 0 HD3 PRO B 214 -5.587 1.376 3.666 1.00 15.00 H new ATOM 659 N PHE B 215 -8.933 3.799 5.990 1.00 15.00 N ATOM 660 CA PHE B 215 -10.076 4.635 6.329 1.00 15.00 C ATOM 661 C PHE B 215 -11.367 3.813 6.316 1.00 15.00 C ATOM 662 O PHE B 215 -11.562 3.004 7.249 1.00 15.00 O ATOM 663 CB PHE B 215 -10.166 5.851 5.382 1.00 15.00 C ATOM 664 CG PHE B 215 -10.168 5.517 3.909 1.00 15.00 C ATOM 665 CD1 PHE B 215 -9.044 4.984 3.300 1.00 15.00 C ATOM 666 CD2 PHE B 215 -11.293 5.753 3.133 1.00 15.00 C ATOM 667 CE1 PHE B 215 -9.039 4.690 1.952 1.00 15.00 C ATOM 668 CE2 PHE B 215 -11.295 5.462 1.783 1.00 15.00 C ATOM 669 CZ PHE B 215 -10.166 4.929 1.191 1.00 15.00 C ATOM 670 OXT PHE B 215 -12.182 3.979 5.392 1.00 15.00 O ATOM 0 H PHE B 215 -8.928 3.459 5.028 1.00 15.00 H new ATOM 0 HA PHE B 215 -9.938 5.018 7.340 1.00 15.00 H new ATOM 0 HB2 PHE B 215 -11.075 6.406 5.614 1.00 15.00 H new ATOM 0 HB3 PHE B 215 -9.326 6.515 5.587 1.00 15.00 H new ATOM 0 HD1 PHE B 215 -8.158 4.796 3.889 1.00 15.00 H new ATOM 0 HD2 PHE B 215 -12.178 6.169 3.590 1.00 15.00 H new ATOM 0 HE1 PHE B 215 -8.155 4.273 1.493 1.00 15.00 H new ATOM 0 HE2 PHE B 215 -12.178 5.651 1.191 1.00 15.00 H new ATOM 0 HZ PHE B 215 -10.165 4.700 0.136 1.00 15.00 H new TER 680 PHE B 215