USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 260 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= -0.0556 X(o=-0.056,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -0.142 X(o=-0.14,f=-0.41) USER MOD Single : A 19 THR OG1 : rot -7:sc= 0.634 USER MOD Single : A 20 THR OG1 : rot 180:sc=8.93e-06 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0455 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 SER OG : rot 43:sc= 0.983 USER MOD Single : A 25 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.163) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= -1.3 USER MOD ----------------------------------------------------------------- ATOM 8 N ASP A 2 0.669 0.459 -3.088 1.00 62.10 N ATOM 9 CA ASP A 2 -0.177 0.229 -4.254 1.00 71.35 C ATOM 10 C ASP A 2 0.667 -0.089 -5.484 1.00 35.32 C ATOM 11 O ASP A 2 1.640 0.605 -5.778 1.00 65.54 O ATOM 12 CB ASP A 2 -1.054 1.453 -4.524 1.00 63.04 C ATOM 13 CG ASP A 2 -0.297 2.756 -4.353 1.00 61.13 C ATOM 14 OD1 ASP A 2 0.624 3.017 -5.155 1.00 34.22 O ATOM 15 OD2 ASP A 2 -0.627 3.515 -3.418 1.00 0.23 O1- ATOM 0 HA ASP A 2 -0.817 -0.628 -4.044 1.00 71.35 H new ATOM 0 HB2 ASP A 2 -1.450 1.396 -5.538 1.00 63.04 H new ATOM 0 HB3 ASP A 2 -1.908 1.441 -3.847 1.00 63.04 H new ATOM 20 N ILE A 3 0.286 -1.143 -6.199 1.00 65.02 N ATOM 21 CA ILE A 3 1.008 -1.552 -7.397 1.00 62.21 C ATOM 22 C ILE A 3 0.576 -0.731 -8.607 1.00 1.00 C ATOM 23 O ILE A 3 -0.608 -0.672 -8.941 1.00 25.10 O ATOM 24 CB ILE A 3 0.793 -3.047 -7.702 1.00 4.52 C ATOM 25 CG1 ILE A 3 1.250 -3.901 -6.517 1.00 45.41 C ATOM 26 CG2 ILE A 3 1.539 -3.442 -8.967 1.00 31.14 C ATOM 27 CD1 ILE A 3 0.164 -4.143 -5.492 1.00 33.10 C ATOM 0 H ILE A 3 -0.517 -1.728 -5.969 1.00 65.02 H new ATOM 0 HA ILE A 3 2.066 -1.378 -7.202 1.00 62.21 H new ATOM 0 HB ILE A 3 -0.271 -3.222 -7.863 1.00 4.52 H new ATOM 0 HG12 ILE A 3 1.608 -4.861 -6.888 1.00 45.41 H new ATOM 0 HG13 ILE A 3 2.094 -3.412 -6.031 1.00 45.41 H new ATOM 0 HG21 ILE A 3 1.377 -4.501 -9.169 1.00 31.14 H new ATOM 0 HG22 ILE A 3 1.170 -2.852 -9.806 1.00 31.14 H new ATOM 0 HG23 ILE A 3 2.605 -3.257 -8.834 1.00 31.14 H new ATOM 0 HD11 ILE A 3 0.559 -4.755 -4.681 1.00 33.10 H new ATOM 0 HD12 ILE A 3 -0.179 -3.188 -5.093 1.00 33.10 H new ATOM 0 HD13 ILE A 3 -0.672 -4.660 -5.963 1.00 33.10 H new ATOM 39 N LYS A 4 1.543 -0.099 -9.263 1.00 42.23 N ATOM 40 CA LYS A 4 1.264 0.717 -10.439 1.00 60.33 C ATOM 41 C LYS A 4 0.852 -0.155 -11.621 1.00 34.13 C ATOM 42 O LYS A 4 1.447 -1.204 -11.868 1.00 0.02 O ATOM 43 CB LYS A 4 2.492 1.551 -10.810 1.00 0.52 C ATOM 44 CG LYS A 4 2.311 2.372 -12.075 1.00 53.23 C ATOM 45 CD LYS A 4 3.594 3.087 -12.463 1.00 21.10 C ATOM 46 CE LYS A 4 3.681 3.301 -13.967 1.00 14.23 C ATOM 47 NZ LYS A 4 2.993 4.551 -14.391 1.00 54.30 N1+ ATOM 0 H LYS A 4 2.528 -0.136 -9.000 1.00 42.23 H new ATOM 0 HA LYS A 4 0.438 1.386 -10.198 1.00 60.33 H new ATOM 0 HB2 LYS A 4 2.729 2.221 -9.983 1.00 0.52 H new ATOM 0 HB3 LYS A 4 3.347 0.887 -10.937 1.00 0.52 H new ATOM 0 HG2 LYS A 4 1.995 1.721 -12.890 1.00 53.23 H new ATOM 0 HG3 LYS A 4 1.517 3.103 -11.925 1.00 53.23 H new ATOM 0 HD2 LYS A 4 3.643 4.050 -11.954 1.00 21.10 H new ATOM 0 HD3 LYS A 4 4.452 2.505 -12.127 1.00 21.10 H new ATOM 0 HE2 LYS A 4 4.728 3.343 -14.268 1.00 14.23 H new ATOM 0 HE3 LYS A 4 3.236 2.449 -14.481 1.00 14.23 H new ATOM 0 HZ1 LYS A 4 3.075 4.660 -15.422 1.00 54.30 H new ATOM 0 HZ2 LYS A 4 1.988 4.501 -14.127 1.00 54.30 H new ATOM 0 HZ3 LYS A 4 3.434 5.367 -13.920 1.00 54.30 H new ATOM 61 N CYS A 5 -0.167 0.287 -12.350 1.00 10.41 N ATOM 62 CA CYS A 5 -0.657 -0.451 -13.508 1.00 21.11 C ATOM 63 C CYS A 5 -1.574 0.421 -14.361 1.00 1.33 C ATOM 64 O CYS A 5 -1.767 1.602 -14.075 1.00 73.11 O ATOM 65 CB CYS A 5 -1.405 -1.708 -13.057 1.00 60.55 C ATOM 66 SG CYS A 5 -2.746 -1.389 -11.867 1.00 4.21 S ATOM 0 H CYS A 5 -0.670 1.154 -12.159 1.00 10.41 H new ATOM 0 HA CYS A 5 0.202 -0.743 -14.112 1.00 21.11 H new ATOM 0 HB2 CYS A 5 -1.822 -2.204 -13.934 1.00 60.55 H new ATOM 0 HB3 CYS A 5 -0.693 -2.400 -12.608 1.00 60.55 H new ATOM 71 N SER A 6 -2.135 -0.170 -15.411 1.00 42.24 N ATOM 72 CA SER A 6 -3.028 0.552 -16.308 1.00 61.44 C ATOM 73 C SER A 6 -4.371 -0.162 -16.429 1.00 32.03 C ATOM 74 O SER A 6 -5.427 0.443 -16.246 1.00 63.32 O ATOM 75 CB SER A 6 -2.389 0.697 -17.690 1.00 50.22 C ATOM 76 OG SER A 6 -3.096 1.635 -18.484 1.00 20.54 O ATOM 0 H SER A 6 -1.986 -1.148 -15.661 1.00 42.24 H new ATOM 0 HA SER A 6 -3.200 1.543 -15.889 1.00 61.44 H new ATOM 0 HB2 SER A 6 -1.352 1.015 -17.583 1.00 50.22 H new ATOM 0 HB3 SER A 6 -2.375 -0.271 -18.191 1.00 50.22 H new ATOM 0 HG SER A 6 -2.666 1.710 -19.362 1.00 20.54 H new ATOM 82 N GLY A 7 -4.322 -1.454 -16.739 1.00 64.14 N ATOM 83 CA GLY A 7 -5.541 -2.229 -16.879 1.00 33.31 C ATOM 84 C GLY A 7 -5.905 -2.971 -15.608 1.00 44.41 C ATOM 85 O GLY A 7 -5.258 -2.803 -14.574 1.00 64.33 O ATOM 0 H GLY A 7 -3.461 -1.977 -16.896 1.00 64.14 H new ATOM 0 HA2 GLY A 7 -6.360 -1.565 -17.156 1.00 33.31 H new ATOM 0 HA3 GLY A 7 -5.422 -2.945 -17.692 1.00 33.31 H new ATOM 89 N THR A 8 -6.947 -3.794 -15.683 1.00 13.31 N ATOM 90 CA THR A 8 -7.399 -4.561 -14.530 1.00 70.34 C ATOM 91 C THR A 8 -6.526 -5.793 -14.312 1.00 24.33 C ATOM 92 O THR A 8 -5.983 -5.996 -13.225 1.00 53.31 O ATOM 93 CB THR A 8 -8.864 -5.008 -14.690 1.00 51.14 C ATOM 94 OG1 THR A 8 -9.594 -4.030 -15.439 1.00 73.14 O ATOM 95 CG2 THR A 8 -9.521 -5.210 -13.334 1.00 22.01 C ATOM 0 H THR A 8 -7.493 -3.946 -16.531 1.00 13.31 H new ATOM 0 HA THR A 8 -7.320 -3.904 -13.664 1.00 70.34 H new ATOM 0 HB THR A 8 -8.875 -5.958 -15.224 1.00 51.14 H new ATOM 0 HG1 THR A 8 -10.524 -4.322 -15.538 1.00 73.14 H new ATOM 0 HG21 THR A 8 -10.555 -5.525 -13.474 1.00 22.01 H new ATOM 0 HG22 THR A 8 -8.980 -5.976 -12.778 1.00 22.01 H new ATOM 0 HG23 THR A 8 -9.500 -4.274 -12.776 1.00 22.01 H new ATOM 103 N ARG A 9 -6.393 -6.610 -15.351 1.00 63.03 N ATOM 104 CA ARG A 9 -5.587 -7.821 -15.273 1.00 35.22 C ATOM 105 C ARG A 9 -4.189 -7.510 -14.745 1.00 62.21 C ATOM 106 O ARG A 9 -3.655 -8.240 -13.910 1.00 12.24 O ATOM 107 CB ARG A 9 -5.488 -8.484 -16.648 1.00 50.11 C ATOM 108 CG ARG A 9 -4.943 -7.565 -17.730 1.00 54.31 C ATOM 109 CD ARG A 9 -5.434 -7.975 -19.108 1.00 31.23 C ATOM 110 NE ARG A 9 -6.709 -7.348 -19.445 1.00 53.25 N ATOM 111 CZ ARG A 9 -7.419 -7.657 -20.525 1.00 74.41 C ATOM 112 NH1 ARG A 9 -6.980 -8.583 -21.367 1.00 43.15 N1+ ATOM 113 NH2 ARG A 9 -8.570 -7.042 -20.762 1.00 42.11 N ATOM 0 H ARG A 9 -6.834 -6.455 -16.258 1.00 63.03 H new ATOM 0 HA ARG A 9 -6.075 -8.508 -14.581 1.00 35.22 H new ATOM 0 HB2 ARG A 9 -4.847 -9.363 -16.573 1.00 50.11 H new ATOM 0 HB3 ARG A 9 -6.476 -8.835 -16.945 1.00 50.11 H new ATOM 0 HG2 ARG A 9 -5.248 -6.539 -17.525 1.00 54.31 H new ATOM 0 HG3 ARG A 9 -3.853 -7.584 -17.710 1.00 54.31 H new ATOM 0 HD2 ARG A 9 -4.688 -7.702 -19.854 1.00 31.23 H new ATOM 0 HD3 ARG A 9 -5.542 -9.059 -19.146 1.00 31.23 H new ATOM 0 HE ARG A 9 -7.075 -6.633 -18.816 1.00 53.25 H new ATOM 0 HH11 ARG A 9 -6.096 -9.059 -21.186 1.00 43.15 H new ATOM 0 HH12 ARG A 9 -7.526 -8.819 -22.195 1.00 43.15 H new ATOM 0 HH21 ARG A 9 -8.911 -6.331 -20.115 1.00 42.11 H new ATOM 0 HH22 ARG A 9 -9.114 -7.280 -21.591 1.00 42.11 H new ATOM 127 N GLN A 10 -3.604 -6.423 -15.237 1.00 2.21 N ATOM 128 CA GLN A 10 -2.269 -6.016 -14.816 1.00 65.23 C ATOM 129 C GLN A 10 -2.173 -5.956 -13.295 1.00 0.55 C ATOM 130 O GLN A 10 -1.109 -6.187 -12.719 1.00 51.15 O ATOM 131 CB GLN A 10 -1.914 -4.655 -15.415 1.00 4.11 C ATOM 132 CG GLN A 10 -1.308 -4.742 -16.807 1.00 74.01 C ATOM 133 CD GLN A 10 0.188 -4.983 -16.778 1.00 42.22 C ATOM 134 OE1 GLN A 10 0.676 -5.998 -17.276 1.00 13.10 O ATOM 135 NE2 GLN A 10 0.927 -4.048 -16.192 1.00 2.11 N ATOM 0 H GLN A 10 -4.034 -5.808 -15.928 1.00 2.21 H new ATOM 0 HA GLN A 10 -1.559 -6.760 -15.178 1.00 65.23 H new ATOM 0 HB2 GLN A 10 -2.813 -4.040 -15.457 1.00 4.11 H new ATOM 0 HB3 GLN A 10 -1.212 -4.148 -14.753 1.00 4.11 H new ATOM 0 HG2 GLN A 10 -1.791 -5.548 -17.360 1.00 74.01 H new ATOM 0 HG3 GLN A 10 -1.513 -3.817 -17.347 1.00 74.01 H new ATOM 0 HE21 GLN A 10 0.482 -3.222 -15.792 1.00 2.11 H new ATOM 0 HE22 GLN A 10 1.940 -4.156 -16.142 1.00 2.11 H new ATOM 144 N CYS A 11 -3.291 -5.644 -12.648 1.00 12.13 N ATOM 145 CA CYS A 11 -3.334 -5.551 -11.194 1.00 65.14 C ATOM 146 C CYS A 11 -3.527 -6.929 -10.567 1.00 41.34 C ATOM 147 O CYS A 11 -2.940 -7.238 -9.531 1.00 2.11 O ATOM 148 CB CYS A 11 -4.463 -4.616 -10.754 1.00 10.03 C ATOM 149 SG CYS A 11 -4.673 -4.502 -8.949 1.00 1.12 S ATOM 0 H CYS A 11 -4.180 -5.451 -13.109 1.00 12.13 H new ATOM 0 HA CYS A 11 -2.382 -5.145 -10.853 1.00 65.14 H new ATOM 0 HB2 CYS A 11 -4.270 -3.619 -11.150 1.00 10.03 H new ATOM 0 HB3 CYS A 11 -5.398 -4.959 -11.197 1.00 10.03 H new ATOM 154 N TRP A 12 -4.354 -7.751 -11.203 1.00 72.32 N ATOM 155 CA TRP A 12 -4.624 -9.096 -10.708 1.00 3.31 C ATOM 156 C TRP A 12 -3.327 -9.873 -10.507 1.00 33.15 C ATOM 157 O TRP A 12 -3.177 -10.609 -9.533 1.00 61.15 O ATOM 158 CB TRP A 12 -5.536 -9.847 -11.680 1.00 71.44 C ATOM 159 CG TRP A 12 -6.880 -9.205 -11.847 1.00 61.14 C ATOM 160 CD1 TRP A 12 -7.358 -8.117 -11.174 1.00 73.05 C ATOM 161 CD2 TRP A 12 -7.919 -9.613 -12.744 1.00 41.42 C ATOM 162 NE1 TRP A 12 -8.632 -7.825 -11.598 1.00 4.11 N ATOM 163 CE2 TRP A 12 -8.999 -8.726 -12.561 1.00 35.24 C ATOM 164 CE3 TRP A 12 -8.042 -10.639 -13.684 1.00 40.33 C ATOM 165 CZ2 TRP A 12 -10.183 -8.839 -13.285 1.00 42.32 C ATOM 166 CZ3 TRP A 12 -9.218 -10.750 -14.401 1.00 31.34 C ATOM 167 CH2 TRP A 12 -10.277 -9.853 -14.199 1.00 44.03 C ATOM 0 H TRP A 12 -4.849 -7.510 -12.062 1.00 72.32 H new ATOM 0 HA TRP A 12 -5.126 -9.007 -9.745 1.00 3.31 H new ATOM 0 HB2 TRP A 12 -5.047 -9.909 -12.652 1.00 71.44 H new ATOM 0 HB3 TRP A 12 -5.671 -10.869 -11.325 1.00 71.44 H new ATOM 0 HD1 TRP A 12 -6.815 -7.567 -10.420 1.00 73.05 H new ATOM 0 HE1 TRP A 12 -9.211 -7.060 -11.251 1.00 4.11 H new ATOM 0 HE3 TRP A 12 -7.232 -11.334 -13.848 1.00 40.33 H new ATOM 0 HZ2 TRP A 12 -11.000 -8.149 -13.130 1.00 42.32 H new ATOM 0 HZ3 TRP A 12 -9.323 -11.541 -15.129 1.00 31.34 H new ATOM 0 HH2 TRP A 12 -11.183 -9.965 -14.775 1.00 44.03 H new ATOM 178 N GLY A 13 -2.390 -9.704 -11.436 1.00 71.22 N ATOM 179 CA GLY A 13 -1.118 -10.396 -11.342 1.00 42.02 C ATOM 180 C GLY A 13 -0.468 -10.231 -9.983 1.00 40.21 C ATOM 181 O GLY A 13 -0.337 -11.182 -9.213 1.00 54.21 O ATOM 0 H GLY A 13 -2.490 -9.100 -12.252 1.00 71.22 H new ATOM 0 HA2 GLY A 13 -1.269 -11.457 -11.543 1.00 42.02 H new ATOM 0 HA3 GLY A 13 -0.445 -10.019 -12.112 1.00 42.02 H new ATOM 185 N PRO A 14 -0.044 -8.996 -9.671 1.00 4.43 N ATOM 186 CA PRO A 14 0.605 -8.680 -8.395 1.00 22.31 C ATOM 187 C PRO A 14 -0.363 -8.751 -7.219 1.00 31.34 C ATOM 188 O PRO A 14 0.042 -8.990 -6.082 1.00 32.04 O ATOM 189 CB PRO A 14 1.101 -7.246 -8.595 1.00 13.02 C ATOM 190 CG PRO A 14 0.195 -6.673 -9.630 1.00 33.44 C ATOM 191 CD PRO A 14 -0.167 -7.814 -10.541 1.00 22.03 C ATOM 0 HA PRO A 14 1.397 -9.389 -8.154 1.00 22.31 H new ATOM 0 HB2 PRO A 14 1.052 -6.677 -7.667 1.00 13.02 H new ATOM 0 HB3 PRO A 14 2.140 -7.229 -8.925 1.00 13.02 H new ATOM 0 HG2 PRO A 14 -0.695 -6.241 -9.173 1.00 33.44 H new ATOM 0 HG3 PRO A 14 0.690 -5.874 -10.183 1.00 33.44 H new ATOM 0 HD2 PRO A 14 -1.178 -7.709 -10.935 1.00 22.03 H new ATOM 0 HD3 PRO A 14 0.505 -7.873 -11.397 1.00 22.03 H new ATOM 199 N CYS A 15 -1.645 -8.542 -7.501 1.00 62.23 N ATOM 200 CA CYS A 15 -2.672 -8.581 -6.467 1.00 3.44 C ATOM 201 C CYS A 15 -2.828 -9.994 -5.908 1.00 30.12 C ATOM 202 O CYS A 15 -3.135 -10.178 -4.731 1.00 73.25 O ATOM 203 CB CYS A 15 -4.009 -8.093 -7.027 1.00 74.34 C ATOM 204 SG CYS A 15 -5.346 -8.005 -5.793 1.00 62.22 S ATOM 0 H CYS A 15 -1.997 -8.344 -8.438 1.00 62.23 H new ATOM 0 HA CYS A 15 -2.362 -7.920 -5.658 1.00 3.44 H new ATOM 0 HB2 CYS A 15 -3.868 -7.105 -7.465 1.00 74.34 H new ATOM 0 HB3 CYS A 15 -4.317 -8.758 -7.834 1.00 74.34 H new ATOM 209 N LYS A 16 -2.613 -10.988 -6.763 1.00 64.42 N ATOM 210 CA LYS A 16 -2.727 -12.384 -6.358 1.00 3.12 C ATOM 211 C LYS A 16 -1.555 -12.791 -5.469 1.00 25.42 C ATOM 212 O LYS A 16 -1.729 -13.508 -4.484 1.00 50.24 O ATOM 213 CB LYS A 16 -2.786 -13.291 -7.589 1.00 71.40 C ATOM 214 CG LYS A 16 -3.776 -14.435 -7.453 1.00 31.03 C ATOM 215 CD LYS A 16 -3.263 -15.510 -6.510 1.00 10.24 C ATOM 216 CE LYS A 16 -2.025 -16.195 -7.068 1.00 12.14 C ATOM 217 NZ LYS A 16 -1.806 -17.532 -6.450 1.00 44.01 N1+ ATOM 0 H LYS A 16 -2.359 -10.853 -7.741 1.00 64.42 H new ATOM 0 HA LYS A 16 -3.649 -12.496 -5.787 1.00 3.12 H new ATOM 0 HB2 LYS A 16 -3.053 -12.692 -8.459 1.00 71.40 H new ATOM 0 HB3 LYS A 16 -1.793 -13.701 -7.776 1.00 71.40 H new ATOM 0 HG2 LYS A 16 -4.728 -14.051 -7.085 1.00 31.03 H new ATOM 0 HG3 LYS A 16 -3.966 -14.871 -8.434 1.00 31.03 H new ATOM 0 HD2 LYS A 16 -3.030 -15.066 -5.542 1.00 10.24 H new ATOM 0 HD3 LYS A 16 -4.045 -16.250 -6.341 1.00 10.24 H new ATOM 0 HE2 LYS A 16 -2.127 -16.306 -8.148 1.00 12.14 H new ATOM 0 HE3 LYS A 16 -1.152 -15.566 -6.893 1.00 12.14 H new ATOM 0 HZ1 LYS A 16 -0.953 -17.967 -6.856 1.00 44.01 H new ATOM 0 HZ2 LYS A 16 -1.684 -17.424 -5.423 1.00 44.01 H new ATOM 0 HZ3 LYS A 16 -2.628 -18.140 -6.639 1.00 44.01 H new ATOM 231 N LYS A 17 -0.362 -12.325 -5.824 1.00 20.43 N ATOM 232 CA LYS A 17 0.840 -12.638 -5.058 1.00 52.42 C ATOM 233 C LYS A 17 0.691 -12.190 -3.607 1.00 3.52 C ATOM 234 O LYS A 17 1.200 -12.839 -2.694 1.00 41.22 O ATOM 235 CB LYS A 17 2.060 -11.963 -5.688 1.00 61.20 C ATOM 236 CG LYS A 17 3.369 -12.673 -5.387 1.00 31.15 C ATOM 237 CD LYS A 17 3.584 -13.863 -6.306 1.00 5.45 C ATOM 238 CE LYS A 17 4.742 -14.729 -5.836 1.00 32.53 C ATOM 239 NZ LYS A 17 4.725 -16.073 -6.477 1.00 63.43 N1+ ATOM 0 H LYS A 17 -0.201 -11.730 -6.637 1.00 20.43 H new ATOM 0 HA LYS A 17 0.981 -13.719 -5.074 1.00 52.42 H new ATOM 0 HB2 LYS A 17 1.922 -11.916 -6.768 1.00 61.20 H new ATOM 0 HB3 LYS A 17 2.122 -10.936 -5.329 1.00 61.20 H new ATOM 0 HG2 LYS A 17 4.197 -11.973 -5.498 1.00 31.15 H new ATOM 0 HG3 LYS A 17 3.372 -13.008 -4.350 1.00 31.15 H new ATOM 0 HD2 LYS A 17 2.674 -14.462 -6.347 1.00 5.45 H new ATOM 0 HD3 LYS A 17 3.779 -13.511 -7.319 1.00 5.45 H new ATOM 0 HE2 LYS A 17 5.684 -14.230 -6.063 1.00 32.53 H new ATOM 0 HE3 LYS A 17 4.694 -14.842 -4.753 1.00 32.53 H new ATOM 0 HZ1 LYS A 17 5.530 -16.633 -6.131 1.00 63.43 H new ATOM 0 HZ2 LYS A 17 3.837 -16.560 -6.240 1.00 63.43 H new ATOM 0 HZ3 LYS A 17 4.796 -15.966 -7.509 1.00 63.43 H new ATOM 253 N GLN A 18 -0.009 -11.079 -3.404 1.00 3.42 N ATOM 254 CA GLN A 18 -0.223 -10.546 -2.063 1.00 74.11 C ATOM 255 C GLN A 18 -1.509 -11.100 -1.458 1.00 31.40 C ATOM 256 O GLN A 18 -1.534 -11.516 -0.299 1.00 41.21 O ATOM 257 CB GLN A 18 -0.281 -9.018 -2.102 1.00 50.14 C ATOM 258 CG GLN A 18 1.086 -8.357 -2.036 1.00 1.24 C ATOM 259 CD GLN A 18 1.771 -8.564 -0.699 1.00 33.51 C ATOM 260 OE1 GLN A 18 2.528 -9.518 -0.518 1.00 40.45 O ATOM 261 NE2 GLN A 18 1.508 -7.668 0.246 1.00 65.50 N ATOM 0 H GLN A 18 -0.437 -10.531 -4.150 1.00 3.42 H new ATOM 0 HA GLN A 18 0.615 -10.855 -1.438 1.00 74.11 H new ATOM 0 HB2 GLN A 18 -0.783 -8.705 -3.017 1.00 50.14 H new ATOM 0 HB3 GLN A 18 -0.887 -8.664 -1.268 1.00 50.14 H new ATOM 0 HG2 GLN A 18 1.717 -8.757 -2.829 1.00 1.24 H new ATOM 0 HG3 GLN A 18 0.978 -7.289 -2.223 1.00 1.24 H new ATOM 0 HE21 GLN A 18 0.874 -6.893 0.052 1.00 65.50 H new ATOM 0 HE22 GLN A 18 1.940 -7.755 1.166 1.00 65.50 H new ATOM 270 N THR A 19 -2.578 -11.100 -2.248 1.00 31.11 N ATOM 271 CA THR A 19 -3.868 -11.601 -1.790 1.00 55.23 C ATOM 272 C THR A 19 -4.539 -12.454 -2.860 1.00 11.43 C ATOM 273 O THR A 19 -4.795 -11.987 -3.971 1.00 51.24 O ATOM 274 CB THR A 19 -4.812 -10.448 -1.402 1.00 50.44 C ATOM 275 OG1 THR A 19 -5.128 -9.663 -2.558 1.00 72.12 O ATOM 276 CG2 THR A 19 -4.177 -9.562 -0.341 1.00 74.11 C ATOM 0 H THR A 19 -2.576 -10.758 -3.209 1.00 31.11 H new ATOM 0 HA THR A 19 -3.674 -12.214 -0.910 1.00 55.23 H new ATOM 0 HB THR A 19 -5.726 -10.879 -0.994 1.00 50.44 H new ATOM 0 HG1 THR A 19 -4.589 -9.968 -3.318 1.00 72.12 H new ATOM 0 HG21 THR A 19 -4.863 -8.755 -0.083 1.00 74.11 H new ATOM 0 HG22 THR A 19 -3.964 -10.155 0.548 1.00 74.11 H new ATOM 0 HG23 THR A 19 -3.249 -9.140 -0.727 1.00 74.11 H new ATOM 284 N THR A 20 -4.823 -13.707 -2.521 1.00 61.13 N ATOM 285 CA THR A 20 -5.464 -14.626 -3.452 1.00 1.13 C ATOM 286 C THR A 20 -6.621 -13.951 -4.182 1.00 5.33 C ATOM 287 O THR A 20 -6.871 -14.223 -5.357 1.00 5.34 O ATOM 288 CB THR A 20 -5.990 -15.882 -2.732 1.00 61.25 C ATOM 289 OG1 THR A 20 -6.435 -15.540 -1.415 1.00 10.11 O ATOM 290 CG2 THR A 20 -4.910 -16.949 -2.647 1.00 3.31 C ATOM 0 H THR A 20 -4.619 -14.109 -1.606 1.00 61.13 H new ATOM 0 HA THR A 20 -4.704 -14.923 -4.175 1.00 1.13 H new ATOM 0 HB THR A 20 -6.827 -16.280 -3.306 1.00 61.25 H new ATOM 0 HG1 THR A 20 -6.770 -16.343 -0.964 1.00 10.11 H new ATOM 0 HG21 THR A 20 -5.305 -17.826 -2.135 1.00 3.31 H new ATOM 0 HG22 THR A 20 -4.594 -17.228 -3.652 1.00 3.31 H new ATOM 0 HG23 THR A 20 -4.056 -16.559 -2.093 1.00 3.31 H new ATOM 298 N CYS A 21 -7.323 -13.068 -3.479 1.00 64.14 N ATOM 299 CA CYS A 21 -8.453 -12.353 -4.059 1.00 5.11 C ATOM 300 C CYS A 21 -7.981 -11.337 -5.096 1.00 40.40 C ATOM 301 O CYS A 21 -7.642 -10.202 -4.760 1.00 21.12 O ATOM 302 CB CYS A 21 -9.253 -11.646 -2.963 1.00 1.52 C ATOM 303 SG CYS A 21 -10.243 -12.767 -1.923 1.00 50.33 S ATOM 0 H CYS A 21 -7.129 -12.831 -2.506 1.00 64.14 H new ATOM 0 HA CYS A 21 -9.095 -13.081 -4.556 1.00 5.11 H new ATOM 0 HB2 CYS A 21 -8.564 -11.091 -2.326 1.00 1.52 H new ATOM 0 HB3 CYS A 21 -9.917 -10.916 -3.426 1.00 1.52 H new ATOM 308 N THR A 22 -7.959 -11.754 -6.358 1.00 14.00 N ATOM 309 CA THR A 22 -7.528 -10.883 -7.443 1.00 51.41 C ATOM 310 C THR A 22 -8.502 -9.726 -7.640 1.00 53.53 C ATOM 311 O THR A 22 -8.136 -8.678 -8.170 1.00 3.31 O ATOM 312 CB THR A 22 -7.395 -11.658 -8.767 1.00 73.14 C ATOM 313 OG1 THR A 22 -8.378 -12.698 -8.827 1.00 3.21 O ATOM 314 CG2 THR A 22 -6.004 -12.260 -8.905 1.00 14.31 C ATOM 0 H THR A 22 -8.235 -12.690 -6.653 1.00 14.00 H new ATOM 0 HA THR A 22 -6.552 -10.489 -7.162 1.00 51.41 H new ATOM 0 HB THR A 22 -7.555 -10.960 -9.588 1.00 73.14 H new ATOM 0 HG1 THR A 22 -8.288 -13.185 -9.673 1.00 3.21 H new ATOM 0 HG21 THR A 22 -5.934 -12.802 -9.848 1.00 14.31 H new ATOM 0 HG22 THR A 22 -5.260 -11.464 -8.888 1.00 14.31 H new ATOM 0 HG23 THR A 22 -5.820 -12.945 -8.078 1.00 14.31 H new ATOM 322 N ASN A 23 -9.744 -9.925 -7.209 1.00 53.41 N ATOM 323 CA ASN A 23 -10.771 -8.897 -7.338 1.00 34.21 C ATOM 324 C ASN A 23 -10.253 -7.546 -6.854 1.00 20.55 C ATOM 325 O ASN A 23 -10.127 -7.313 -5.653 1.00 5.23 O ATOM 326 CB ASN A 23 -12.018 -9.292 -6.546 1.00 61.22 C ATOM 327 CG ASN A 23 -13.277 -8.646 -7.092 1.00 4.53 C ATOM 328 OD1 ASN A 23 -13.771 -9.023 -8.155 1.00 12.23 O ATOM 329 ND2 ASN A 23 -13.804 -7.668 -6.364 1.00 73.14 N ATOM 0 H ASN A 23 -10.063 -10.788 -6.768 1.00 53.41 H new ATOM 0 HA ASN A 23 -11.031 -8.808 -8.393 1.00 34.21 H new ATOM 0 HB2 ASN A 23 -12.130 -10.376 -6.567 1.00 61.22 H new ATOM 0 HB3 ASN A 23 -11.889 -9.005 -5.502 1.00 61.22 H new ATOM 0 HD21 ASN A 23 -14.652 -7.197 -6.680 1.00 73.14 H new ATOM 0 HD22 ASN A 23 -13.361 -7.388 -5.489 1.00 73.14 H new ATOM 336 N SER A 24 -9.953 -6.661 -7.800 1.00 54.05 N ATOM 337 CA SER A 24 -9.446 -5.333 -7.469 1.00 34.31 C ATOM 338 C SER A 24 -9.834 -4.322 -8.543 1.00 44.51 C ATOM 339 O SER A 24 -10.429 -4.676 -9.562 1.00 53.52 O ATOM 340 CB SER A 24 -7.924 -5.371 -7.315 1.00 75.00 C ATOM 341 OG SER A 24 -7.430 -4.130 -6.842 1.00 22.34 O ATOM 0 H SER A 24 -10.052 -6.839 -8.800 1.00 54.05 H new ATOM 0 HA SER A 24 -9.893 -5.024 -6.524 1.00 34.31 H new ATOM 0 HB2 SER A 24 -7.645 -6.165 -6.623 1.00 75.00 H new ATOM 0 HB3 SER A 24 -7.464 -5.608 -8.274 1.00 75.00 H new ATOM 0 HG SER A 24 -8.011 -3.799 -6.125 1.00 22.34 H new ATOM 347 N LYS A 25 -9.495 -3.059 -8.307 1.00 3.11 N ATOM 348 CA LYS A 25 -9.806 -1.993 -9.252 1.00 42.00 C ATOM 349 C LYS A 25 -8.608 -1.068 -9.444 1.00 25.42 C ATOM 350 O LYS A 25 -8.153 -0.422 -8.499 1.00 61.41 O ATOM 351 CB LYS A 25 -11.012 -1.187 -8.765 1.00 42.44 C ATOM 352 CG LYS A 25 -12.346 -1.756 -9.217 1.00 20.30 C ATOM 353 CD LYS A 25 -13.429 -0.689 -9.237 1.00 61.22 C ATOM 354 CE LYS A 25 -14.817 -1.307 -9.299 1.00 34.25 C ATOM 355 NZ LYS A 25 -14.935 -2.296 -10.408 1.00 70.51 N1+ ATOM 0 H LYS A 25 -9.004 -2.749 -7.468 1.00 3.11 H new ATOM 0 HA LYS A 25 -10.046 -2.452 -10.211 1.00 42.00 H new ATOM 0 HB2 LYS A 25 -10.995 -1.145 -7.676 1.00 42.44 H new ATOM 0 HB3 LYS A 25 -10.923 -0.162 -9.125 1.00 42.44 H new ATOM 0 HG2 LYS A 25 -12.240 -2.187 -10.212 1.00 20.30 H new ATOM 0 HG3 LYS A 25 -12.643 -2.565 -8.549 1.00 20.30 H new ATOM 0 HD2 LYS A 25 -13.346 -0.067 -8.346 1.00 61.22 H new ATOM 0 HD3 LYS A 25 -13.282 -0.035 -10.097 1.00 61.22 H new ATOM 0 HE2 LYS A 25 -15.039 -1.796 -8.351 1.00 34.25 H new ATOM 0 HE3 LYS A 25 -15.559 -0.520 -9.433 1.00 34.25 H new ATOM 0 HZ1 LYS A 25 -15.930 -2.581 -10.515 1.00 70.51 H new ATOM 0 HZ2 LYS A 25 -14.601 -1.866 -11.294 1.00 70.51 H new ATOM 0 HZ3 LYS A 25 -14.357 -3.133 -10.190 1.00 70.51 H new ATOM 369 N CYS A 26 -8.101 -1.009 -10.671 1.00 32.25 N ATOM 370 CA CYS A 26 -6.958 -0.163 -10.987 1.00 41.13 C ATOM 371 C CYS A 26 -7.408 1.254 -11.335 1.00 2.13 C ATOM 372 O CYS A 26 -7.878 1.511 -12.442 1.00 2.40 O ATOM 373 CB CYS A 26 -6.163 -0.758 -12.151 1.00 14.14 C ATOM 374 SG CYS A 26 -4.405 -0.277 -12.173 1.00 22.13 S ATOM 0 H CYS A 26 -8.465 -1.538 -11.463 1.00 32.25 H new ATOM 0 HA CYS A 26 -6.319 -0.115 -10.105 1.00 41.13 H new ATOM 0 HB2 CYS A 26 -6.231 -1.845 -12.105 1.00 14.14 H new ATOM 0 HB3 CYS A 26 -6.625 -0.449 -13.088 1.00 14.14 H new ATOM 379 N MET A 27 -7.258 2.167 -10.381 1.00 14.44 N ATOM 380 CA MET A 27 -7.648 3.557 -10.588 1.00 2.23 C ATOM 381 C MET A 27 -6.492 4.499 -10.267 1.00 31.21 C ATOM 382 O MET A 27 -5.758 4.290 -9.302 1.00 4.41 O ATOM 383 CB MET A 27 -8.860 3.904 -9.720 1.00 42.02 C ATOM 384 CG MET A 27 -8.671 3.565 -8.250 1.00 64.14 C ATOM 385 SD MET A 27 -10.216 3.617 -7.322 1.00 13.43 S ATOM 386 CE MET A 27 -9.603 3.867 -5.658 1.00 12.31 C ATOM 0 H MET A 27 -6.870 1.970 -9.459 1.00 14.44 H new ATOM 0 HA MET A 27 -7.914 3.681 -11.638 1.00 2.23 H new ATOM 0 HB2 MET A 27 -9.072 4.969 -9.815 1.00 42.02 H new ATOM 0 HB3 MET A 27 -9.732 3.371 -10.098 1.00 42.02 H new ATOM 0 HG2 MET A 27 -8.233 2.571 -8.164 1.00 64.14 H new ATOM 0 HG3 MET A 27 -7.962 4.265 -7.808 1.00 64.14 H new ATOM 0 HE1 MET A 27 -10.443 3.920 -4.965 1.00 12.31 H new ATOM 0 HE2 MET A 27 -8.955 3.035 -5.380 1.00 12.31 H new ATOM 0 HE3 MET A 27 -9.037 4.798 -5.615 1.00 12.31 H new ATOM 396 N ASN A 28 -6.336 5.537 -11.083 1.00 52.54 N ATOM 397 CA ASN A 28 -5.268 6.510 -10.886 1.00 2.02 C ATOM 398 C ASN A 28 -3.901 5.837 -10.947 1.00 30.13 C ATOM 399 O ASN A 28 -2.977 6.217 -10.228 1.00 54.41 O ATOM 400 CB ASN A 28 -5.439 7.221 -9.541 1.00 14.20 C ATOM 401 CG ASN A 28 -6.853 7.726 -9.331 1.00 24.05 C ATOM 402 OD1 ASN A 28 -7.385 8.476 -10.149 1.00 41.04 O ATOM 403 ND2 ASN A 28 -7.470 7.316 -8.228 1.00 74.35 N ATOM 0 H ASN A 28 -6.936 5.726 -11.886 1.00 52.54 H new ATOM 0 HA ASN A 28 -5.328 7.245 -11.689 1.00 2.02 H new ATOM 0 HB2 ASN A 28 -5.177 6.536 -8.735 1.00 14.20 H new ATOM 0 HB3 ASN A 28 -4.744 8.059 -9.485 1.00 14.20 H new ATOM 0 HD21 ASN A 28 -8.423 7.623 -8.032 1.00 74.35 H new ATOM 0 HD22 ASN A 28 -6.991 6.694 -7.577 1.00 74.35 H new ATOM 410 N GLY A 29 -3.778 4.835 -11.813 1.00 74.33 N ATOM 411 CA GLY A 29 -2.520 4.125 -11.953 1.00 71.42 C ATOM 412 C GLY A 29 -2.086 3.455 -10.665 1.00 42.04 C ATOM 413 O GLY A 29 -0.896 3.235 -10.441 1.00 24.02 O ATOM 0 H GLY A 29 -4.527 4.503 -12.420 1.00 74.33 H new ATOM 0 HA2 GLY A 29 -2.616 3.373 -12.736 1.00 71.42 H new ATOM 0 HA3 GLY A 29 -1.747 4.822 -12.275 1.00 71.42 H new ATOM 417 N LYS A 30 -3.053 3.130 -9.813 1.00 63.53 N ATOM 418 CA LYS A 30 -2.766 2.482 -8.539 1.00 43.44 C ATOM 419 C LYS A 30 -3.608 1.222 -8.369 1.00 71.13 C ATOM 420 O LYS A 30 -4.760 1.170 -8.801 1.00 11.40 O ATOM 421 CB LYS A 30 -3.031 3.446 -7.381 1.00 33.24 C ATOM 422 CG LYS A 30 -2.435 4.827 -7.591 1.00 74.01 C ATOM 423 CD LYS A 30 -2.017 5.462 -6.274 1.00 25.24 C ATOM 424 CE LYS A 30 -1.935 6.976 -6.386 1.00 11.40 C ATOM 425 NZ LYS A 30 -0.741 7.411 -7.162 1.00 10.43 N1+ ATOM 0 H LYS A 30 -4.043 3.305 -9.982 1.00 63.53 H new ATOM 0 HA LYS A 30 -1.714 2.199 -8.533 1.00 43.44 H new ATOM 0 HB2 LYS A 30 -4.107 3.542 -7.238 1.00 33.24 H new ATOM 0 HB3 LYS A 30 -2.624 3.020 -6.464 1.00 33.24 H new ATOM 0 HG2 LYS A 30 -1.571 4.754 -8.251 1.00 74.01 H new ATOM 0 HG3 LYS A 30 -3.164 5.467 -8.089 1.00 74.01 H new ATOM 0 HD2 LYS A 30 -2.731 5.192 -5.496 1.00 25.24 H new ATOM 0 HD3 LYS A 30 -1.048 5.066 -5.969 1.00 25.24 H new ATOM 0 HE2 LYS A 30 -2.838 7.354 -6.866 1.00 11.40 H new ATOM 0 HE3 LYS A 30 -1.898 7.413 -5.388 1.00 11.40 H new ATOM 0 HZ1 LYS A 30 -0.721 8.449 -7.216 1.00 10.43 H new ATOM 0 HZ2 LYS A 30 0.122 7.072 -6.690 1.00 10.43 H new ATOM 0 HZ3 LYS A 30 -0.788 7.016 -8.123 1.00 10.43 H new ATOM 439 N CYS A 31 -3.027 0.209 -7.735 1.00 43.43 N ATOM 440 CA CYS A 31 -3.724 -1.051 -7.505 1.00 4.11 C ATOM 441 C CYS A 31 -4.145 -1.182 -6.044 1.00 40.43 C ATOM 442 O CYS A 31 -3.304 -1.231 -5.147 1.00 21.25 O ATOM 443 CB CYS A 31 -2.832 -2.230 -7.898 1.00 55.25 C ATOM 444 SG CYS A 31 -3.524 -3.860 -7.469 1.00 65.24 S ATOM 0 H CYS A 31 -2.075 0.236 -7.371 1.00 43.43 H new ATOM 0 HA CYS A 31 -4.621 -1.060 -8.125 1.00 4.11 H new ATOM 0 HB2 CYS A 31 -2.653 -2.194 -8.973 1.00 55.25 H new ATOM 0 HB3 CYS A 31 -1.864 -2.118 -7.410 1.00 55.25 H new ATOM 449 N LYS A 32 -5.452 -1.238 -5.813 1.00 74.21 N ATOM 450 CA LYS A 32 -5.986 -1.364 -4.463 1.00 53.14 C ATOM 451 C LYS A 32 -6.732 -2.684 -4.294 1.00 52.43 C ATOM 452 O LYS A 32 -7.903 -2.798 -4.658 1.00 3.45 O ATOM 453 CB LYS A 32 -6.922 -0.194 -4.150 1.00 62.41 C ATOM 454 CG LYS A 32 -7.706 -0.369 -2.861 1.00 24.11 C ATOM 455 CD LYS A 32 -6.784 -0.603 -1.675 1.00 63.34 C ATOM 456 CE LYS A 32 -7.333 0.036 -0.409 1.00 71.20 C ATOM 457 NZ LYS A 32 -6.249 0.379 0.553 1.00 24.04 N1+ ATOM 0 H LYS A 32 -6.162 -1.198 -6.545 1.00 74.21 H new ATOM 0 HA LYS A 32 -5.148 -1.348 -3.766 1.00 53.14 H new ATOM 0 HB2 LYS A 32 -6.335 0.723 -4.087 1.00 62.41 H new ATOM 0 HB3 LYS A 32 -7.622 -0.068 -4.976 1.00 62.41 H new ATOM 0 HG2 LYS A 32 -8.314 0.517 -2.681 1.00 24.11 H new ATOM 0 HG3 LYS A 32 -8.391 -1.211 -2.962 1.00 24.11 H new ATOM 0 HD2 LYS A 32 -6.656 -1.674 -1.518 1.00 63.34 H new ATOM 0 HD3 LYS A 32 -5.798 -0.193 -1.893 1.00 63.34 H new ATOM 0 HE2 LYS A 32 -7.888 0.938 -0.668 1.00 71.20 H new ATOM 0 HE3 LYS A 32 -8.038 -0.646 0.066 1.00 71.20 H new ATOM 0 HZ1 LYS A 32 -6.663 0.812 1.403 1.00 24.04 H new ATOM 0 HZ2 LYS A 32 -5.736 -0.485 0.820 1.00 24.04 H new ATOM 0 HZ3 LYS A 32 -5.590 1.050 0.109 1.00 24.04 H new ATOM 471 N CYS A 33 -6.047 -3.678 -3.739 1.00 32.12 N ATOM 472 CA CYS A 33 -6.645 -4.990 -3.521 1.00 63.03 C ATOM 473 C CYS A 33 -7.831 -4.895 -2.566 1.00 61.42 C ATOM 474 O CYS A 33 -7.729 -4.311 -1.487 1.00 15.41 O ATOM 475 CB CYS A 33 -5.603 -5.961 -2.962 1.00 75.43 C ATOM 476 SG CYS A 33 -4.643 -6.838 -4.238 1.00 63.24 S ATOM 0 H CYS A 33 -5.077 -3.600 -3.432 1.00 32.12 H new ATOM 0 HA CYS A 33 -7.003 -5.363 -4.481 1.00 63.03 H new ATOM 0 HB2 CYS A 33 -4.916 -5.410 -2.320 1.00 75.43 H new ATOM 0 HB3 CYS A 33 -6.107 -6.695 -2.333 1.00 75.43 H new ATOM 481 N TYR A 34 -8.956 -5.475 -2.970 1.00 11.34 N ATOM 482 CA TYR A 34 -10.163 -5.455 -2.152 1.00 13.21 C ATOM 483 C TYR A 34 -10.073 -6.475 -1.022 1.00 65.13 C ATOM 484 O TYR A 34 -10.564 -6.242 0.081 1.00 3.32 O ATOM 485 CB TYR A 34 -11.394 -5.740 -3.014 1.00 53.31 C ATOM 486 CG TYR A 34 -11.787 -4.586 -3.909 1.00 31.41 C ATOM 487 CD1 TYR A 34 -12.129 -4.797 -5.239 1.00 74.15 C ATOM 488 CD2 TYR A 34 -11.818 -3.284 -3.424 1.00 73.21 C ATOM 489 CE1 TYR A 34 -12.488 -3.746 -6.060 1.00 23.02 C ATOM 490 CE2 TYR A 34 -12.177 -2.228 -4.237 1.00 71.21 C ATOM 491 CZ TYR A 34 -12.511 -2.463 -5.554 1.00 70.55 C ATOM 492 OH TYR A 34 -12.870 -1.414 -6.368 1.00 44.45 O ATOM 0 H TYR A 34 -9.057 -5.965 -3.859 1.00 11.34 H new ATOM 0 HA TYR A 34 -10.257 -4.461 -1.714 1.00 13.21 H new ATOM 0 HB2 TYR A 34 -11.200 -6.617 -3.631 1.00 53.31 H new ATOM 0 HB3 TYR A 34 -12.233 -5.987 -2.364 1.00 53.31 H new ATOM 0 HD1 TYR A 34 -12.114 -5.801 -5.638 1.00 74.15 H new ATOM 0 HD2 TYR A 34 -11.557 -3.095 -2.393 1.00 73.21 H new ATOM 0 HE1 TYR A 34 -12.749 -3.928 -7.092 1.00 23.02 H new ATOM 0 HE2 TYR A 34 -12.196 -1.222 -3.843 1.00 71.21 H new ATOM 0 HH TYR A 34 -12.836 -0.578 -5.858 1.00 44.45 H new ATOM 502 N GLY A 35 -9.440 -7.609 -1.306 1.00 60.11 N ATOM 503 CA GLY A 35 -9.294 -8.649 -0.304 1.00 31.44 C ATOM 504 C GLY A 35 -10.540 -9.502 -0.170 1.00 22.31 C ATOM 505 O GLY A 35 -11.554 -9.240 -0.817 1.00 24.14 O ATOM 0 H GLY A 35 -9.026 -7.826 -2.212 1.00 60.11 H new ATOM 0 HA2 GLY A 35 -8.448 -9.285 -0.565 1.00 31.44 H new ATOM 0 HA3 GLY A 35 -9.064 -8.192 0.659 1.00 31.44 H new ATOM 509 N CYS A 36 -10.465 -10.528 0.671 1.00 75.53 N ATOM 510 CA CYS A 36 -11.593 -11.424 0.887 1.00 65.11 C ATOM 511 C CYS A 36 -12.466 -10.933 2.039 1.00 41.33 C ATOM 512 O CYS A 36 -12.013 -10.843 3.180 1.00 10.24 O ATOM 513 CB CYS A 36 -11.097 -12.843 1.178 1.00 42.43 C ATOM 514 SG CYS A 36 -9.969 -13.509 -0.088 1.00 34.34 S ATOM 0 H CYS A 36 -9.633 -10.759 1.214 1.00 75.53 H new ATOM 0 HA CYS A 36 -12.194 -11.435 -0.022 1.00 65.11 H new ATOM 0 HB2 CYS A 36 -10.588 -12.848 2.142 1.00 42.43 H new ATOM 0 HB3 CYS A 36 -11.957 -13.506 1.268 1.00 42.43 H new ATOM 519 N VAL A 37 -13.719 -10.616 1.732 1.00 53.23 N ATOM 520 CA VAL A 37 -14.656 -10.136 2.740 1.00 44.41 C ATOM 521 C VAL A 37 -15.876 -11.046 2.835 1.00 14.31 C ATOM 522 O VAL A 37 -16.486 -11.391 1.824 1.00 1.24 O ATOM 523 CB VAL A 37 -15.122 -8.700 2.435 1.00 11.13 C ATOM 524 CG1 VAL A 37 -13.962 -7.724 2.559 1.00 21.55 C ATOM 525 CG2 VAL A 37 -15.745 -8.626 1.048 1.00 35.32 C ATOM 0 H VAL A 37 -14.109 -10.683 0.792 1.00 53.23 H new ATOM 0 HA VAL A 37 -14.127 -10.143 3.693 1.00 44.41 H new ATOM 0 HB VAL A 37 -15.881 -8.420 3.166 1.00 11.13 H new ATOM 0 HG11 VAL A 37 -14.311 -6.715 2.340 1.00 21.55 H new ATOM 0 HG12 VAL A 37 -13.564 -7.758 3.573 1.00 21.55 H new ATOM 0 HG13 VAL A 37 -13.178 -7.999 1.853 1.00 21.55 H new ATOM 0 HG21 VAL A 37 -16.069 -7.604 0.849 1.00 35.32 H new ATOM 0 HG22 VAL A 37 -15.009 -8.925 0.302 1.00 35.32 H new ATOM 0 HG23 VAL A 37 -16.604 -9.295 0.999 1.00 35.32 H new