USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 384 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 MET CE :methyl 152:sc= -0.305 (180deg=-1.46!) USER MOD Single : A 1 MET N :NH3+ 178:sc= -0.412 (180deg=-0.463) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -0.172 X(o=-0.17,f=-0.17) USER MOD Single : A 22 THR OG1 : rot -23:sc= 0.41 USER MOD Single : A 23 LYS NZ :NH3+ 148:sc= -0.295 (180deg=-1.28!) USER MOD Single : A 24 LYS NZ :NH3+ -142:sc= -1.76! (180deg=-4.09!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 159:sc= -0.106 (180deg=-0.729) USER MOD Single : A 40 LYS NZ :NH3+ -128:sc= -3.92! (180deg=-5.35!) USER MOD Single : A 41 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0187) USER MOD Single : A 43 MET CE :methyl 169:sc= -1.19 (180deg=-1.61) USER MOD Single : A 44 SER OG : rot -47:sc= 0.908 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 7.204 13.732 15.951 1.00 0.00 N ATOM 2 CA MET A 1 7.146 13.539 14.474 1.00 0.00 C ATOM 3 C MET A 1 8.421 12.856 13.995 1.00 0.00 C ATOM 4 O MET A 1 8.716 12.842 12.800 1.00 0.00 O ATOM 5 CB MET A 1 7.017 14.900 13.786 1.00 0.00 C ATOM 6 CG MET A 1 5.623 15.482 14.027 1.00 0.00 C ATOM 7 SD MET A 1 5.535 17.136 13.292 1.00 0.00 S ATOM 8 CE MET A 1 5.762 16.634 11.567 1.00 0.00 C ATOM 0 H1 MET A 1 6.348 14.229 16.270 1.00 0.00 H new ATOM 0 H2 MET A 1 7.262 12.806 16.420 1.00 0.00 H new ATOM 0 H3 MET A 1 8.043 14.297 16.195 1.00 0.00 H new ATOM 0 HA MET A 1 6.285 12.918 14.227 1.00 0.00 H new ATOM 0 HB2 MET A 1 7.776 15.583 14.169 1.00 0.00 H new ATOM 0 HB3 MET A 1 7.195 14.793 12.716 1.00 0.00 H new ATOM 0 HG2 MET A 1 4.864 14.835 13.588 1.00 0.00 H new ATOM 0 HG3 MET A 1 5.417 15.534 15.096 1.00 0.00 H new ATOM 0 HE1 MET A 1 5.271 17.353 10.911 1.00 0.00 H new ATOM 0 HE2 MET A 1 6.827 16.599 11.335 1.00 0.00 H new ATOM 0 HE3 MET A 1 5.325 15.647 11.415 1.00 0.00 H new ATOM 20 N GLY A 2 9.184 12.292 14.928 1.00 0.00 N ATOM 21 CA GLY A 2 10.431 11.610 14.578 1.00 0.00 C ATOM 22 C GLY A 2 10.220 10.103 14.512 1.00 0.00 C ATOM 23 O GLY A 2 11.173 9.326 14.559 1.00 0.00 O ATOM 0 H GLY A 2 8.965 12.292 15.924 1.00 0.00 H new ATOM 0 HA2 GLY A 2 10.793 11.974 13.616 1.00 0.00 H new ATOM 0 HA3 GLY A 2 11.198 11.843 15.316 1.00 0.00 H new ATOM 27 N GLY A 3 8.959 9.702 14.394 1.00 0.00 N ATOM 28 CA GLY A 3 8.601 8.292 14.308 1.00 0.00 C ATOM 29 C GLY A 3 7.400 8.140 13.399 1.00 0.00 C ATOM 30 O GLY A 3 6.653 7.163 13.476 1.00 0.00 O ATOM 0 H GLY A 3 8.163 10.339 14.356 1.00 0.00 H new ATOM 0 HA2 GLY A 3 9.440 7.714 13.922 1.00 0.00 H new ATOM 0 HA3 GLY A 3 8.374 7.901 15.300 1.00 0.00 H new ATOM 34 N ILE A 4 7.217 9.136 12.539 1.00 0.00 N ATOM 35 CA ILE A 4 6.101 9.148 11.608 1.00 0.00 C ATOM 36 C ILE A 4 5.916 7.782 10.987 1.00 0.00 C ATOM 37 O ILE A 4 6.814 7.232 10.348 1.00 0.00 O ATOM 38 CB ILE A 4 6.358 10.194 10.515 1.00 0.00 C ATOM 39 CG1 ILE A 4 6.506 11.585 11.176 1.00 0.00 C ATOM 40 CG2 ILE A 4 5.191 10.233 9.497 1.00 0.00 C ATOM 41 CD1 ILE A 4 7.406 12.467 10.320 1.00 0.00 C ATOM 0 H ILE A 4 7.831 9.947 12.469 1.00 0.00 H new ATOM 0 HA ILE A 4 5.190 9.406 12.148 1.00 0.00 H new ATOM 0 HB ILE A 4 7.270 9.926 9.982 1.00 0.00 H new ATOM 0 HG12 ILE A 4 5.527 12.050 11.290 1.00 0.00 H new ATOM 0 HG13 ILE A 4 6.928 11.480 12.176 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.399 10.983 8.734 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.086 9.255 9.027 1.00 0.00 H new ATOM 0 HG23 ILE A 4 4.266 10.488 10.014 1.00 0.00 H new ATOM 0 HD11 ILE A 4 7.508 13.446 10.788 1.00 0.00 H new ATOM 0 HD12 ILE A 4 8.389 12.004 10.229 1.00 0.00 H new ATOM 0 HD13 ILE A 4 6.966 12.583 9.329 1.00 0.00 H new ATOM 53 N SER A 5 4.724 7.260 11.171 1.00 0.00 N ATOM 54 CA SER A 5 4.350 5.976 10.633 1.00 0.00 C ATOM 55 C SER A 5 3.612 6.181 9.329 1.00 0.00 C ATOM 56 O SER A 5 3.667 7.246 8.724 1.00 0.00 O ATOM 57 CB SER A 5 3.452 5.236 11.633 1.00 0.00 C ATOM 58 OG SER A 5 4.011 3.955 11.896 1.00 0.00 O ATOM 0 H SER A 5 3.984 7.719 11.702 1.00 0.00 H new ATOM 0 HA SER A 5 5.244 5.378 10.454 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.367 5.807 12.558 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.445 5.132 11.229 1.00 0.00 H new ATOM 0 HG SER A 5 3.444 3.476 12.536 1.00 0.00 H new ATOM 64 N ILE A 6 2.918 5.153 8.930 1.00 0.00 N ATOM 65 CA ILE A 6 2.149 5.181 7.719 1.00 0.00 C ATOM 66 C ILE A 6 0.962 6.135 7.863 1.00 0.00 C ATOM 67 O ILE A 6 0.666 6.917 6.969 1.00 0.00 O ATOM 68 CB ILE A 6 1.690 3.758 7.419 1.00 0.00 C ATOM 69 CG1 ILE A 6 2.860 2.963 6.825 1.00 0.00 C ATOM 70 CG2 ILE A 6 0.535 3.792 6.424 1.00 0.00 C ATOM 71 CD1 ILE A 6 4.099 3.091 7.715 1.00 0.00 C ATOM 0 H ILE A 6 2.870 4.269 9.437 1.00 0.00 H new ATOM 0 HA ILE A 6 2.754 5.549 6.890 1.00 0.00 H new ATOM 0 HB ILE A 6 1.356 3.280 8.340 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.582 1.914 6.727 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.085 3.329 5.823 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.208 2.774 6.211 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -0.294 4.358 6.848 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.864 4.268 5.501 1.00 0.00 H new ATOM 0 HD11 ILE A 6 4.920 2.521 7.280 1.00 0.00 H new ATOM 0 HD12 ILE A 6 4.385 4.140 7.791 1.00 0.00 H new ATOM 0 HD13 ILE A 6 3.875 2.703 8.709 1.00 0.00 H new ATOM 83 N TRP A 7 0.282 6.063 8.987 1.00 0.00 N ATOM 84 CA TRP A 7 -0.850 6.942 9.209 1.00 0.00 C ATOM 85 C TRP A 7 -0.363 8.361 9.423 1.00 0.00 C ATOM 86 O TRP A 7 -0.957 9.313 8.939 1.00 0.00 O ATOM 87 CB TRP A 7 -1.644 6.485 10.428 1.00 0.00 C ATOM 88 CG TRP A 7 -2.372 5.235 10.087 1.00 0.00 C ATOM 89 CD1 TRP A 7 -1.949 3.990 10.382 1.00 0.00 C ATOM 90 CD2 TRP A 7 -3.632 5.094 9.380 1.00 0.00 C ATOM 91 NE1 TRP A 7 -2.881 3.081 9.904 1.00 0.00 N ATOM 92 CE2 TRP A 7 -3.939 3.718 9.277 1.00 0.00 C ATOM 93 CE3 TRP A 7 -4.529 6.022 8.828 1.00 0.00 C ATOM 94 CZ2 TRP A 7 -5.104 3.281 8.640 1.00 0.00 C ATOM 95 CZ3 TRP A 7 -5.697 5.588 8.189 1.00 0.00 C ATOM 96 CH2 TRP A 7 -5.985 4.222 8.095 1.00 0.00 C ATOM 0 H TRP A 7 0.486 5.418 9.750 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.497 6.908 8.332 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -0.975 6.313 11.271 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.348 7.260 10.732 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.037 3.742 10.904 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.798 2.069 10.002 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.317 7.079 8.897 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -5.322 2.226 8.569 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.379 6.311 7.767 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -6.888 3.894 7.602 1.00 0.00 H new ATOM 107 N GLN A 8 0.734 8.502 10.149 1.00 0.00 N ATOM 108 CA GLN A 8 1.269 9.815 10.412 1.00 0.00 C ATOM 109 C GLN A 8 1.722 10.451 9.110 1.00 0.00 C ATOM 110 O GLN A 8 1.510 11.641 8.895 1.00 0.00 O ATOM 111 CB GLN A 8 2.443 9.706 11.382 1.00 0.00 C ATOM 112 CG GLN A 8 2.003 8.987 12.654 1.00 0.00 C ATOM 113 CD GLN A 8 0.884 9.757 13.336 1.00 0.00 C ATOM 114 OE1 GLN A 8 1.058 10.913 13.716 1.00 0.00 O ATOM 115 NE2 GLN A 8 -0.265 9.173 13.506 1.00 0.00 N ATOM 0 H GLN A 8 1.261 7.731 10.559 1.00 0.00 H new ATOM 0 HA GLN A 8 0.497 10.440 10.861 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.264 9.163 10.913 1.00 0.00 H new ATOM 0 HB3 GLN A 8 2.817 10.700 11.627 1.00 0.00 H new ATOM 0 HG2 GLN A 8 1.665 7.979 12.412 1.00 0.00 H new ATOM 0 HG3 GLN A 8 2.849 8.885 13.333 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -0.401 8.214 13.188 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -1.030 9.674 13.957 1.00 0.00 H new ATOM 124 N LEU A 9 2.319 9.646 8.231 1.00 0.00 N ATOM 125 CA LEU A 9 2.775 10.150 6.938 1.00 0.00 C ATOM 126 C LEU A 9 1.593 10.415 6.005 1.00 0.00 C ATOM 127 O LEU A 9 1.615 11.361 5.226 1.00 0.00 O ATOM 128 CB LEU A 9 3.829 9.217 6.296 1.00 0.00 C ATOM 129 CG LEU A 9 3.180 8.201 5.345 1.00 0.00 C ATOM 130 CD1 LEU A 9 2.843 8.840 3.966 1.00 0.00 C ATOM 131 CD2 LEU A 9 4.141 7.031 5.127 1.00 0.00 C ATOM 0 H LEU A 9 2.496 8.654 8.389 1.00 0.00 H new ATOM 0 HA LEU A 9 3.273 11.104 7.110 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.559 9.814 5.749 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.372 8.688 7.079 1.00 0.00 H new ATOM 0 HG LEU A 9 2.251 7.859 5.800 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.385 8.091 3.320 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.149 9.669 4.109 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.758 9.209 3.502 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.685 6.306 4.452 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.069 7.399 4.690 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.354 6.552 6.083 1.00 0.00 H new ATOM 143 N LEU A 10 0.589 9.546 6.052 1.00 0.00 N ATOM 144 CA LEU A 10 -0.566 9.681 5.162 1.00 0.00 C ATOM 145 C LEU A 10 -1.323 10.973 5.434 1.00 0.00 C ATOM 146 O LEU A 10 -1.626 11.726 4.510 1.00 0.00 O ATOM 147 CB LEU A 10 -1.514 8.492 5.402 1.00 0.00 C ATOM 148 CG LEU A 10 -1.055 7.264 4.600 1.00 0.00 C ATOM 149 CD1 LEU A 10 -1.687 6.003 5.193 1.00 0.00 C ATOM 150 CD2 LEU A 10 -1.508 7.398 3.144 1.00 0.00 C ATOM 0 H LEU A 10 0.548 8.749 6.687 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.211 9.698 4.131 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.541 8.250 6.464 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.529 8.764 5.111 1.00 0.00 H new ATOM 0 HG LEU A 10 0.032 7.197 4.645 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.362 5.131 4.625 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.377 5.895 6.232 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.773 6.083 5.145 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.180 6.525 2.579 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.595 7.468 3.106 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.072 8.297 2.708 1.00 0.00 H new ATOM 162 N ILE A 11 -1.601 11.247 6.686 1.00 0.00 N ATOM 163 CA ILE A 11 -2.296 12.468 7.029 1.00 0.00 C ATOM 164 C ILE A 11 -1.387 13.635 6.718 1.00 0.00 C ATOM 165 O ILE A 11 -1.812 14.637 6.149 1.00 0.00 O ATOM 166 CB ILE A 11 -2.702 12.481 8.516 1.00 0.00 C ATOM 167 CG1 ILE A 11 -3.957 11.609 8.728 1.00 0.00 C ATOM 168 CG2 ILE A 11 -3.007 13.918 8.974 1.00 0.00 C ATOM 169 CD1 ILE A 11 -3.556 10.140 8.813 1.00 0.00 C ATOM 0 H ILE A 11 -1.361 10.650 7.477 1.00 0.00 H new ATOM 0 HA ILE A 11 -3.213 12.539 6.444 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.874 12.082 9.102 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.470 11.909 9.642 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.657 11.757 7.906 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.292 13.912 10.026 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -2.120 14.538 8.842 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.825 14.324 8.379 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.446 9.528 8.963 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.063 9.843 7.887 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.872 9.997 9.650 1.00 0.00 H new ATOM 181 N ILE A 12 -0.129 13.499 7.103 1.00 0.00 N ATOM 182 CA ILE A 12 0.822 14.551 6.868 1.00 0.00 C ATOM 183 C ILE A 12 1.042 14.776 5.371 1.00 0.00 C ATOM 184 O ILE A 12 1.073 15.910 4.900 1.00 0.00 O ATOM 185 CB ILE A 12 2.132 14.208 7.578 1.00 0.00 C ATOM 186 CG1 ILE A 12 1.957 14.433 9.089 1.00 0.00 C ATOM 187 CG2 ILE A 12 3.276 15.056 7.036 1.00 0.00 C ATOM 188 CD1 ILE A 12 3.159 13.873 9.848 1.00 0.00 C ATOM 0 H ILE A 12 0.246 12.676 7.574 1.00 0.00 H new ATOM 0 HA ILE A 12 0.431 15.484 7.273 1.00 0.00 H new ATOM 0 HB ILE A 12 2.380 13.162 7.395 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.851 15.498 9.296 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.043 13.949 9.433 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.199 14.796 7.555 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.394 14.868 5.969 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.054 16.111 7.196 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.024 14.038 10.917 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.246 12.804 9.654 1.00 0.00 H new ATOM 0 HD13 ILE A 12 4.066 14.377 9.515 1.00 0.00 H new ATOM 200 N ALA A 13 1.194 13.686 4.639 1.00 0.00 N ATOM 201 CA ALA A 13 1.416 13.759 3.201 1.00 0.00 C ATOM 202 C ALA A 13 0.203 14.345 2.499 1.00 0.00 C ATOM 203 O ALA A 13 0.330 15.081 1.525 1.00 0.00 O ATOM 204 CB ALA A 13 1.720 12.373 2.648 1.00 0.00 C ATOM 0 H ALA A 13 1.168 12.738 5.015 1.00 0.00 H new ATOM 0 HA ALA A 13 2.269 14.412 3.017 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.884 12.438 1.572 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.615 11.978 3.128 1.00 0.00 H new ATOM 0 HB3 ALA A 13 0.878 11.709 2.847 1.00 0.00 H new ATOM 210 N VAL A 14 -0.978 14.007 2.969 1.00 0.00 N ATOM 211 CA VAL A 14 -2.173 14.532 2.345 1.00 0.00 C ATOM 212 C VAL A 14 -2.284 16.031 2.573 1.00 0.00 C ATOM 213 O VAL A 14 -2.567 16.770 1.652 1.00 0.00 O ATOM 214 CB VAL A 14 -3.411 13.809 2.894 1.00 0.00 C ATOM 215 CG1 VAL A 14 -4.691 14.524 2.435 1.00 0.00 C ATOM 216 CG2 VAL A 14 -3.423 12.357 2.384 1.00 0.00 C ATOM 0 H VAL A 14 -1.136 13.386 3.762 1.00 0.00 H new ATOM 0 HA VAL A 14 -2.112 14.358 1.271 1.00 0.00 H new ATOM 0 HB VAL A 14 -3.373 13.817 3.983 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -5.562 14.001 2.831 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -4.686 15.550 2.802 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.735 14.528 1.346 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -4.301 11.842 2.773 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.453 12.354 1.294 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.523 11.845 2.723 1.00 0.00 H new ATOM 226 N ILE A 15 -2.057 16.471 3.799 1.00 0.00 N ATOM 227 CA ILE A 15 -2.159 17.891 4.127 1.00 0.00 C ATOM 228 C ILE A 15 -1.097 18.691 3.419 1.00 0.00 C ATOM 229 O ILE A 15 -1.359 19.772 2.892 1.00 0.00 O ATOM 230 CB ILE A 15 -1.998 18.082 5.631 1.00 0.00 C ATOM 231 CG1 ILE A 15 -3.170 17.416 6.319 1.00 0.00 C ATOM 232 CG2 ILE A 15 -1.982 19.577 5.988 1.00 0.00 C ATOM 233 CD1 ILE A 15 -2.905 17.341 7.822 1.00 0.00 C ATOM 0 H ILE A 15 -1.802 15.872 4.584 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.138 18.242 3.802 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.056 17.641 5.956 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.084 17.978 6.128 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.321 16.415 5.915 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.866 19.693 7.066 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.150 20.064 5.479 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.919 20.036 5.672 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.749 16.861 8.317 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.000 16.760 8.003 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -2.776 18.348 8.219 1.00 0.00 H new ATOM 245 N VAL A 16 0.103 18.163 3.431 1.00 0.00 N ATOM 246 CA VAL A 16 1.207 18.834 2.813 1.00 0.00 C ATOM 247 C VAL A 16 0.975 18.929 1.337 1.00 0.00 C ATOM 248 O VAL A 16 1.336 19.909 0.698 1.00 0.00 O ATOM 249 CB VAL A 16 2.538 18.131 3.159 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.838 17.070 2.118 1.00 0.00 C ATOM 251 CG2 VAL A 16 3.726 19.121 3.191 1.00 0.00 C ATOM 0 H VAL A 16 0.334 17.269 3.864 1.00 0.00 H new ATOM 0 HA VAL A 16 1.283 19.849 3.203 1.00 0.00 H new ATOM 0 HB VAL A 16 2.422 17.691 4.149 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.777 16.575 2.363 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.033 16.335 2.105 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.919 17.536 1.136 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.641 18.583 3.438 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.834 19.591 2.214 1.00 0.00 H new ATOM 0 HG23 VAL A 16 3.541 19.887 3.944 1.00 0.00 H new ATOM 261 N VAL A 17 0.429 17.900 0.763 1.00 0.00 N ATOM 262 CA VAL A 17 0.234 17.931 -0.639 1.00 0.00 C ATOM 263 C VAL A 17 -0.775 18.997 -1.035 1.00 0.00 C ATOM 264 O VAL A 17 -0.569 19.703 -2.022 1.00 0.00 O ATOM 265 CB VAL A 17 -0.157 16.528 -1.135 1.00 0.00 C ATOM 266 CG1 VAL A 17 -0.589 16.559 -2.598 1.00 0.00 C ATOM 267 CG2 VAL A 17 1.055 15.588 -1.012 1.00 0.00 C ATOM 0 H VAL A 17 0.120 17.051 1.237 1.00 0.00 H new ATOM 0 HA VAL A 17 1.168 18.209 -1.127 1.00 0.00 H new ATOM 0 HB VAL A 17 -0.989 16.176 -0.525 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.859 15.553 -2.919 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.450 17.219 -2.709 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.233 16.928 -3.212 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.781 14.593 -1.363 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.876 15.972 -1.617 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.367 15.532 0.031 1.00 0.00 H new ATOM 277 N LEU A 18 -1.862 19.119 -0.310 1.00 0.00 N ATOM 278 CA LEU A 18 -2.851 20.114 -0.679 1.00 0.00 C ATOM 279 C LEU A 18 -2.277 21.535 -0.620 1.00 0.00 C ATOM 280 O LEU A 18 -2.513 22.346 -1.512 1.00 0.00 O ATOM 281 CB LEU A 18 -4.018 20.039 0.288 1.00 0.00 C ATOM 282 CG LEU A 18 -4.670 18.659 0.270 1.00 0.00 C ATOM 283 CD1 LEU A 18 -5.884 18.683 1.165 1.00 0.00 C ATOM 284 CD2 LEU A 18 -5.076 18.252 -1.148 1.00 0.00 C ATOM 0 H LEU A 18 -2.084 18.562 0.515 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.166 19.904 -1.701 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.672 20.266 1.296 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.758 20.796 0.027 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.949 17.926 0.631 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -6.359 17.702 1.160 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.582 18.935 2.181 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.590 19.429 0.801 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -5.537 17.265 -1.125 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.788 18.976 -1.545 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -4.193 18.225 -1.786 1.00 0.00 H new ATOM 296 N LEU A 19 -1.550 21.830 0.452 1.00 0.00 N ATOM 297 CA LEU A 19 -0.964 23.157 0.652 1.00 0.00 C ATOM 298 C LEU A 19 0.150 23.472 -0.336 1.00 0.00 C ATOM 299 O LEU A 19 0.292 24.613 -0.778 1.00 0.00 O ATOM 300 CB LEU A 19 -0.486 23.319 2.089 1.00 0.00 C ATOM 301 CG LEU A 19 0.537 22.252 2.461 1.00 0.00 C ATOM 302 CD1 LEU A 19 1.961 22.614 1.958 1.00 0.00 C ATOM 303 CD2 LEU A 19 0.549 22.099 3.993 1.00 0.00 C ATOM 0 H LEU A 19 -1.350 21.167 1.201 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.754 23.883 0.459 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.045 24.308 2.218 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.338 23.259 2.766 1.00 0.00 H new ATOM 0 HG LEU A 19 0.252 21.316 1.981 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.659 21.827 2.244 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.950 22.712 0.872 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.275 23.558 2.404 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.276 21.339 4.277 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.820 23.050 4.452 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.441 21.800 4.337 1.00 0.00 H new ATOM 315 N PHE A 20 0.966 22.478 -0.658 1.00 0.00 N ATOM 316 CA PHE A 20 2.083 22.708 -1.569 1.00 0.00 C ATOM 317 C PHE A 20 1.524 23.004 -2.946 1.00 0.00 C ATOM 318 O PHE A 20 2.105 23.766 -3.719 1.00 0.00 O ATOM 319 CB PHE A 20 2.975 21.444 -1.640 1.00 0.00 C ATOM 320 CG PHE A 20 4.229 21.620 -0.812 1.00 0.00 C ATOM 321 CD1 PHE A 20 5.185 22.565 -1.198 1.00 0.00 C ATOM 322 CD2 PHE A 20 4.440 20.832 0.325 1.00 0.00 C ATOM 323 CE1 PHE A 20 6.349 22.728 -0.447 1.00 0.00 C ATOM 324 CE2 PHE A 20 5.610 20.997 1.074 1.00 0.00 C ATOM 325 CZ PHE A 20 6.564 21.945 0.690 1.00 0.00 C ATOM 0 H PHE A 20 0.881 21.522 -0.311 1.00 0.00 H new ATOM 0 HA PHE A 20 2.683 23.545 -1.214 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.416 20.579 -1.282 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.244 21.242 -2.677 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.022 23.169 -2.078 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.704 20.100 0.623 1.00 0.00 H new ATOM 0 HE1 PHE A 20 7.085 23.460 -0.745 1.00 0.00 H new ATOM 0 HE2 PHE A 20 5.777 20.390 1.952 1.00 0.00 H new ATOM 0 HZ PHE A 20 7.465 22.072 1.271 1.00 0.00 H new ATOM 335 N GLY A 21 0.389 22.402 -3.238 1.00 0.00 N ATOM 336 CA GLY A 21 -0.257 22.606 -4.526 1.00 0.00 C ATOM 337 C GLY A 21 0.232 21.562 -5.497 1.00 0.00 C ATOM 338 O GLY A 21 -0.159 21.537 -6.661 1.00 0.00 O ATOM 0 H GLY A 21 -0.106 21.771 -2.608 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.340 22.540 -4.418 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.034 23.604 -4.904 1.00 0.00 H new ATOM 342 N THR A 22 1.069 20.674 -4.981 1.00 0.00 N ATOM 343 CA THR A 22 1.593 19.578 -5.789 1.00 0.00 C ATOM 344 C THR A 22 2.313 20.072 -7.022 1.00 0.00 C ATOM 345 O THR A 22 2.674 19.288 -7.898 1.00 0.00 O ATOM 346 CB THR A 22 0.426 18.689 -6.193 1.00 0.00 C ATOM 347 OG1 THR A 22 -0.249 19.273 -7.298 1.00 0.00 O ATOM 348 CG2 THR A 22 -0.537 18.576 -5.002 1.00 0.00 C ATOM 0 H THR A 22 1.399 20.688 -4.016 1.00 0.00 H new ATOM 0 HA THR A 22 2.322 19.024 -5.197 1.00 0.00 H new ATOM 0 HB THR A 22 0.786 17.700 -6.475 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.077 20.238 -7.313 1.00 0.00 H new ATOM 0 HG21 THR A 22 -1.380 17.941 -5.275 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.014 18.139 -4.151 1.00 0.00 H new ATOM 0 HG23 THR A 22 -0.901 19.568 -4.733 1.00 0.00 H new ATOM 356 N LYS A 23 2.523 21.369 -7.089 1.00 0.00 N ATOM 357 CA LYS A 23 3.207 21.944 -8.229 1.00 0.00 C ATOM 358 C LYS A 23 4.690 21.600 -8.214 1.00 0.00 C ATOM 359 O LYS A 23 5.277 21.293 -9.251 1.00 0.00 O ATOM 360 CB LYS A 23 3.013 23.464 -8.254 1.00 0.00 C ATOM 361 CG LYS A 23 1.575 23.782 -8.684 1.00 0.00 C ATOM 362 CD LYS A 23 1.287 25.286 -8.534 1.00 0.00 C ATOM 363 CE LYS A 23 1.842 26.058 -9.735 1.00 0.00 C ATOM 364 NZ LYS A 23 1.241 25.529 -10.992 1.00 0.00 N ATOM 0 H LYS A 23 2.234 22.040 -6.377 1.00 0.00 H new ATOM 0 HA LYS A 23 2.772 21.517 -9.133 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.212 23.884 -7.268 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.721 23.922 -8.944 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.424 23.478 -9.720 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.873 23.209 -8.078 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.213 25.451 -8.453 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.737 25.659 -7.614 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.618 27.120 -9.632 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.927 25.963 -9.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.153 26.299 -11.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.851 24.782 -11.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.300 25.137 -10.788 1.00 0.00 H new ATOM 378 N LYS A 24 5.298 21.678 -7.034 1.00 0.00 N ATOM 379 CA LYS A 24 6.724 21.399 -6.900 1.00 0.00 C ATOM 380 C LYS A 24 7.000 19.907 -6.691 1.00 0.00 C ATOM 381 O LYS A 24 8.077 19.436 -7.022 1.00 0.00 O ATOM 382 CB LYS A 24 7.289 22.193 -5.713 1.00 0.00 C ATOM 383 CG LYS A 24 6.808 21.579 -4.372 1.00 0.00 C ATOM 384 CD LYS A 24 7.921 20.714 -3.744 1.00 0.00 C ATOM 385 CE LYS A 24 8.892 21.593 -2.949 1.00 0.00 C ATOM 386 NZ LYS A 24 9.817 20.722 -2.168 1.00 0.00 N ATOM 0 H LYS A 24 4.830 21.930 -6.163 1.00 0.00 H new ATOM 0 HA LYS A 24 7.211 21.701 -7.827 1.00 0.00 H new ATOM 0 HB2 LYS A 24 8.378 22.190 -5.751 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.970 23.233 -5.779 1.00 0.00 H new ATOM 0 HG2 LYS A 24 6.524 22.374 -3.682 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.919 20.971 -4.541 1.00 0.00 H new ATOM 0 HD2 LYS A 24 7.481 19.962 -3.089 1.00 0.00 H new ATOM 0 HD3 LYS A 24 8.460 20.179 -4.526 1.00 0.00 H new ATOM 0 HE2 LYS A 24 9.460 22.232 -3.625 1.00 0.00 H new ATOM 0 HE3 LYS A 24 8.339 22.251 -2.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 9.998 21.153 -1.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 9.384 19.785 -2.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.715 20.620 -2.683 1.00 0.00 H new ATOM 400 N LEU A 25 6.025 19.171 -6.156 1.00 0.00 N ATOM 401 CA LEU A 25 6.208 17.736 -5.915 1.00 0.00 C ATOM 402 C LEU A 25 6.516 17.054 -7.204 1.00 0.00 C ATOM 403 O LEU A 25 7.370 16.182 -7.285 1.00 0.00 O ATOM 404 CB LEU A 25 4.928 17.099 -5.415 1.00 0.00 C ATOM 405 CG LEU A 25 4.764 17.367 -3.903 1.00 0.00 C ATOM 406 CD1 LEU A 25 4.451 18.845 -3.597 1.00 0.00 C ATOM 407 CD2 LEU A 25 3.680 16.478 -3.320 1.00 0.00 C ATOM 0 H LEU A 25 5.112 19.536 -5.884 1.00 0.00 H new ATOM 0 HA LEU A 25 7.008 17.631 -5.182 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.074 17.502 -5.959 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.948 16.026 -5.603 1.00 0.00 H new ATOM 0 HG LEU A 25 5.720 17.131 -3.435 1.00 0.00 H new ATOM 0 HD11 LEU A 25 4.345 18.979 -2.520 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.264 19.472 -3.963 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.522 19.130 -4.091 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.578 16.680 -2.254 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.733 16.683 -3.820 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.949 15.432 -3.467 1.00 0.00 H new ATOM 419 N GLY A 26 5.772 17.448 -8.201 1.00 0.00 N ATOM 420 CA GLY A 26 5.916 16.866 -9.493 1.00 0.00 C ATOM 421 C GLY A 26 7.197 17.384 -10.120 1.00 0.00 C ATOM 422 O GLY A 26 7.803 16.732 -10.969 1.00 0.00 O ATOM 0 H GLY A 26 5.058 18.174 -8.136 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.945 15.779 -9.417 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.060 17.119 -10.119 1.00 0.00 H new ATOM 426 N SER A 27 7.611 18.569 -9.670 1.00 0.00 N ATOM 427 CA SER A 27 8.831 19.180 -10.165 1.00 0.00 C ATOM 428 C SER A 27 10.062 18.529 -9.557 1.00 0.00 C ATOM 429 O SER A 27 11.050 18.285 -10.251 1.00 0.00 O ATOM 430 CB SER A 27 8.842 20.682 -9.873 1.00 0.00 C ATOM 431 OG SER A 27 9.767 21.320 -10.745 1.00 0.00 O ATOM 0 H SER A 27 7.117 19.118 -8.966 1.00 0.00 H new ATOM 0 HA SER A 27 8.858 19.027 -11.244 1.00 0.00 H new ATOM 0 HB2 SER A 27 7.845 21.099 -10.013 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.120 20.861 -8.834 1.00 0.00 H new ATOM 0 HG SER A 27 9.777 22.283 -10.563 1.00 0.00 H new ATOM 437 N ILE A 28 10.006 18.256 -8.256 1.00 0.00 N ATOM 438 CA ILE A 28 11.131 17.640 -7.573 1.00 0.00 C ATOM 439 C ILE A 28 10.976 16.131 -7.597 1.00 0.00 C ATOM 440 O ILE A 28 11.954 15.387 -7.655 1.00 0.00 O ATOM 441 CB ILE A 28 11.206 18.151 -6.126 1.00 0.00 C ATOM 442 CG1 ILE A 28 10.036 17.591 -5.293 1.00 0.00 C ATOM 443 CG2 ILE A 28 11.166 19.691 -6.125 1.00 0.00 C ATOM 444 CD1 ILE A 28 10.132 18.055 -3.835 1.00 0.00 C ATOM 0 H ILE A 28 9.200 18.451 -7.662 1.00 0.00 H new ATOM 0 HA ILE A 28 12.057 17.906 -8.083 1.00 0.00 H new ATOM 0 HB ILE A 28 12.139 17.811 -5.677 1.00 0.00 H new ATOM 0 HG12 ILE A 28 9.089 17.919 -5.722 1.00 0.00 H new ATOM 0 HG13 ILE A 28 10.044 16.502 -5.334 1.00 0.00 H new ATOM 0 HG21 ILE A 28 11.219 20.056 -5.099 1.00 0.00 H new ATOM 0 HG22 ILE A 28 12.013 20.077 -6.692 1.00 0.00 H new ATOM 0 HG23 ILE A 28 10.237 20.031 -6.583 1.00 0.00 H new ATOM 0 HD11 ILE A 28 9.296 17.647 -3.268 1.00 0.00 H new ATOM 0 HD12 ILE A 28 11.069 17.705 -3.403 1.00 0.00 H new ATOM 0 HD13 ILE A 28 10.100 19.144 -3.797 1.00 0.00 H new ATOM 456 N GLY A 29 9.726 15.693 -7.549 1.00 0.00 N ATOM 457 CA GLY A 29 9.421 14.271 -7.564 1.00 0.00 C ATOM 458 C GLY A 29 9.963 13.630 -8.832 1.00 0.00 C ATOM 459 O GLY A 29 10.201 12.425 -8.880 1.00 0.00 O ATOM 0 H GLY A 29 8.909 16.301 -7.499 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.857 13.789 -6.689 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.343 14.122 -7.505 1.00 0.00 H new ATOM 463 N SER A 30 10.138 14.443 -9.868 1.00 0.00 N ATOM 464 CA SER A 30 10.640 13.926 -11.137 1.00 0.00 C ATOM 465 C SER A 30 12.063 13.394 -11.018 1.00 0.00 C ATOM 466 O SER A 30 12.381 12.334 -11.559 1.00 0.00 O ATOM 467 CB SER A 30 10.583 15.003 -12.220 1.00 0.00 C ATOM 468 OG SER A 30 10.704 14.390 -13.498 1.00 0.00 O ATOM 0 H SER A 30 9.944 15.444 -9.857 1.00 0.00 H new ATOM 0 HA SER A 30 9.993 13.095 -11.417 1.00 0.00 H new ATOM 0 HB2 SER A 30 9.644 15.552 -12.154 1.00 0.00 H new ATOM 0 HB3 SER A 30 11.385 15.726 -12.073 1.00 0.00 H new ATOM 0 HG SER A 30 10.666 15.077 -14.195 1.00 0.00 H new ATOM 474 N ASP A 31 12.915 14.114 -10.307 1.00 0.00 N ATOM 475 CA ASP A 31 14.293 13.678 -10.132 1.00 0.00 C ATOM 476 C ASP A 31 14.374 12.741 -8.943 1.00 0.00 C ATOM 477 O ASP A 31 15.143 11.778 -8.940 1.00 0.00 O ATOM 478 CB ASP A 31 15.197 14.886 -9.885 1.00 0.00 C ATOM 479 CG ASP A 31 15.334 15.710 -11.161 1.00 0.00 C ATOM 480 OD1 ASP A 31 14.988 15.200 -12.214 1.00 0.00 O ATOM 481 OD2 ASP A 31 15.786 16.841 -11.067 1.00 0.00 O ATOM 0 H ASP A 31 12.682 14.993 -9.846 1.00 0.00 H new ATOM 0 HA ASP A 31 14.623 13.163 -11.034 1.00 0.00 H new ATOM 0 HB2 ASP A 31 14.782 15.503 -9.088 1.00 0.00 H new ATOM 0 HB3 ASP A 31 16.180 14.552 -9.552 1.00 0.00 H new ATOM 486 N LEU A 32 13.573 13.043 -7.934 1.00 0.00 N ATOM 487 CA LEU A 32 13.541 12.237 -6.726 1.00 0.00 C ATOM 488 C LEU A 32 12.847 10.908 -6.956 1.00 0.00 C ATOM 489 O LEU A 32 13.333 9.861 -6.550 1.00 0.00 O ATOM 490 CB LEU A 32 12.830 13.020 -5.615 1.00 0.00 C ATOM 491 CG LEU A 32 13.838 13.868 -4.839 1.00 0.00 C ATOM 492 CD1 LEU A 32 14.666 14.730 -5.803 1.00 0.00 C ATOM 493 CD2 LEU A 32 13.094 14.765 -3.847 1.00 0.00 C ATOM 0 H LEU A 32 12.937 13.840 -7.928 1.00 0.00 H new ATOM 0 HA LEU A 32 14.568 12.021 -6.430 1.00 0.00 H new ATOM 0 HB2 LEU A 32 12.061 13.660 -6.046 1.00 0.00 H new ATOM 0 HB3 LEU A 32 12.327 12.329 -4.938 1.00 0.00 H new ATOM 0 HG LEU A 32 14.514 13.207 -4.296 1.00 0.00 H new ATOM 0 HD11 LEU A 32 15.379 15.328 -5.235 1.00 0.00 H new ATOM 0 HD12 LEU A 32 15.205 14.085 -6.497 1.00 0.00 H new ATOM 0 HD13 LEU A 32 14.003 15.390 -6.362 1.00 0.00 H new ATOM 0 HD21 LEU A 32 13.812 15.370 -3.294 1.00 0.00 H new ATOM 0 HD22 LEU A 32 12.411 15.419 -4.389 1.00 0.00 H new ATOM 0 HD23 LEU A 32 12.528 14.146 -3.151 1.00 0.00 H new ATOM 505 N GLY A 33 11.711 10.948 -7.603 1.00 0.00 N ATOM 506 CA GLY A 33 10.987 9.723 -7.852 1.00 0.00 C ATOM 507 C GLY A 33 11.830 8.801 -8.710 1.00 0.00 C ATOM 508 O GLY A 33 11.922 7.601 -8.454 1.00 0.00 O ATOM 0 H GLY A 33 11.272 11.796 -7.962 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.742 9.235 -6.909 1.00 0.00 H new ATOM 0 HA3 GLY A 33 10.044 9.941 -8.353 1.00 0.00 H new ATOM 512 N ALA A 34 12.449 9.378 -9.728 1.00 0.00 N ATOM 513 CA ALA A 34 13.295 8.614 -10.623 1.00 0.00 C ATOM 514 C ALA A 34 14.579 8.167 -9.932 1.00 0.00 C ATOM 515 O ALA A 34 15.048 7.052 -10.144 1.00 0.00 O ATOM 516 CB ALA A 34 13.636 9.436 -11.861 1.00 0.00 C ATOM 0 H ALA A 34 12.380 10.371 -9.952 1.00 0.00 H new ATOM 0 HA ALA A 34 12.740 7.724 -10.921 1.00 0.00 H new ATOM 0 HB1 ALA A 34 14.272 8.849 -12.524 1.00 0.00 H new ATOM 0 HB2 ALA A 34 12.718 9.705 -12.383 1.00 0.00 H new ATOM 0 HB3 ALA A 34 14.162 10.343 -11.562 1.00 0.00 H new ATOM 522 N SER A 35 15.158 9.046 -9.127 1.00 0.00 N ATOM 523 CA SER A 35 16.402 8.715 -8.443 1.00 0.00 C ATOM 524 C SER A 35 16.198 7.561 -7.479 1.00 0.00 C ATOM 525 O SER A 35 17.017 6.647 -7.397 1.00 0.00 O ATOM 526 CB SER A 35 16.926 9.935 -7.688 1.00 0.00 C ATOM 527 OG SER A 35 17.926 9.522 -6.768 1.00 0.00 O ATOM 0 H SER A 35 14.795 9.979 -8.933 1.00 0.00 H new ATOM 0 HA SER A 35 17.134 8.414 -9.193 1.00 0.00 H new ATOM 0 HB2 SER A 35 17.337 10.662 -8.388 1.00 0.00 H new ATOM 0 HB3 SER A 35 16.110 10.428 -7.159 1.00 0.00 H new ATOM 0 HG SER A 35 18.266 10.302 -6.282 1.00 0.00 H new ATOM 533 N ILE A 36 15.100 7.616 -6.762 1.00 0.00 N ATOM 534 CA ILE A 36 14.770 6.584 -5.802 1.00 0.00 C ATOM 535 C ILE A 36 14.475 5.283 -6.498 1.00 0.00 C ATOM 536 O ILE A 36 14.844 4.218 -6.014 1.00 0.00 O ATOM 537 CB ILE A 36 13.584 7.047 -4.947 1.00 0.00 C ATOM 538 CG1 ILE A 36 14.093 7.877 -3.753 1.00 0.00 C ATOM 539 CG2 ILE A 36 12.785 5.849 -4.406 1.00 0.00 C ATOM 540 CD1 ILE A 36 15.181 8.875 -4.166 1.00 0.00 C ATOM 0 H ILE A 36 14.415 8.369 -6.825 1.00 0.00 H new ATOM 0 HA ILE A 36 15.624 6.411 -5.147 1.00 0.00 H new ATOM 0 HB ILE A 36 12.934 7.650 -5.581 1.00 0.00 H new ATOM 0 HG12 ILE A 36 13.258 8.416 -3.305 1.00 0.00 H new ATOM 0 HG13 ILE A 36 14.487 7.207 -2.988 1.00 0.00 H new ATOM 0 HG21 ILE A 36 11.951 6.210 -3.804 1.00 0.00 H new ATOM 0 HG22 ILE A 36 12.403 5.260 -5.240 1.00 0.00 H new ATOM 0 HG23 ILE A 36 13.434 5.227 -3.790 1.00 0.00 H new ATOM 0 HD11 ILE A 36 15.509 9.438 -3.292 1.00 0.00 H new ATOM 0 HD12 ILE A 36 16.028 8.335 -4.589 1.00 0.00 H new ATOM 0 HD13 ILE A 36 14.780 9.563 -4.911 1.00 0.00 H new ATOM 552 N LYS A 37 13.790 5.357 -7.610 1.00 0.00 N ATOM 553 CA LYS A 37 13.457 4.142 -8.300 1.00 0.00 C ATOM 554 C LYS A 37 14.756 3.428 -8.668 1.00 0.00 C ATOM 555 O LYS A 37 14.878 2.221 -8.499 1.00 0.00 O ATOM 556 CB LYS A 37 12.572 4.461 -9.540 1.00 0.00 C ATOM 557 CG LYS A 37 13.368 4.326 -10.844 1.00 0.00 C ATOM 558 CD LYS A 37 12.498 4.704 -12.039 1.00 0.00 C ATOM 559 CE LYS A 37 13.322 4.546 -13.318 1.00 0.00 C ATOM 560 NZ LYS A 37 13.753 3.125 -13.453 1.00 0.00 N ATOM 0 H LYS A 37 13.461 6.219 -8.045 1.00 0.00 H new ATOM 0 HA LYS A 37 12.871 3.477 -7.665 1.00 0.00 H new ATOM 0 HB2 LYS A 37 11.717 3.786 -9.562 1.00 0.00 H new ATOM 0 HB3 LYS A 37 12.177 5.473 -9.456 1.00 0.00 H new ATOM 0 HG2 LYS A 37 14.248 4.968 -10.809 1.00 0.00 H new ATOM 0 HG3 LYS A 37 13.725 3.302 -10.955 1.00 0.00 H new ATOM 0 HD2 LYS A 37 11.614 4.068 -12.079 1.00 0.00 H new ATOM 0 HD3 LYS A 37 12.147 5.731 -11.941 1.00 0.00 H new ATOM 0 HE2 LYS A 37 12.731 4.843 -14.184 1.00 0.00 H new ATOM 0 HE3 LYS A 37 14.193 5.201 -13.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 13.990 2.927 -14.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 14.589 2.958 -12.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 12.981 2.498 -13.150 1.00 0.00 H new ATOM 574 N GLY A 38 15.729 4.191 -9.139 1.00 0.00 N ATOM 575 CA GLY A 38 17.016 3.619 -9.490 1.00 0.00 C ATOM 576 C GLY A 38 17.743 3.134 -8.241 1.00 0.00 C ATOM 577 O GLY A 38 18.432 2.114 -8.267 1.00 0.00 O ATOM 0 H GLY A 38 15.653 5.198 -9.286 1.00 0.00 H new ATOM 0 HA2 GLY A 38 16.875 2.788 -10.182 1.00 0.00 H new ATOM 0 HA3 GLY A 38 17.623 4.363 -10.005 1.00 0.00 H new ATOM 581 N PHE A 39 17.593 3.883 -7.148 1.00 0.00 N ATOM 582 CA PHE A 39 18.250 3.531 -5.894 1.00 0.00 C ATOM 583 C PHE A 39 17.613 2.317 -5.253 1.00 0.00 C ATOM 584 O PHE A 39 18.296 1.347 -4.930 1.00 0.00 O ATOM 585 CB PHE A 39 18.192 4.697 -4.915 1.00 0.00 C ATOM 586 CG PHE A 39 18.866 4.319 -3.618 1.00 0.00 C ATOM 587 CD1 PHE A 39 18.131 3.657 -2.626 1.00 0.00 C ATOM 588 CD2 PHE A 39 20.210 4.641 -3.396 1.00 0.00 C ATOM 589 CE1 PHE A 39 18.742 3.315 -1.414 1.00 0.00 C ATOM 590 CE2 PHE A 39 20.822 4.295 -2.184 1.00 0.00 C ATOM 591 CZ PHE A 39 20.086 3.633 -1.192 1.00 0.00 C ATOM 0 H PHE A 39 17.027 4.730 -7.108 1.00 0.00 H new ATOM 0 HA PHE A 39 19.288 3.298 -6.130 1.00 0.00 H new ATOM 0 HB2 PHE A 39 18.681 5.570 -5.347 1.00 0.00 H new ATOM 0 HB3 PHE A 39 17.154 4.974 -4.728 1.00 0.00 H new ATOM 0 HD1 PHE A 39 17.093 3.411 -2.796 1.00 0.00 H new ATOM 0 HD2 PHE A 39 20.775 5.156 -4.159 1.00 0.00 H new ATOM 0 HE1 PHE A 39 18.175 2.805 -0.649 1.00 0.00 H new ATOM 0 HE2 PHE A 39 21.860 4.538 -2.014 1.00 0.00 H new ATOM 0 HZ PHE A 39 20.556 3.368 -0.256 1.00 0.00 H new ATOM 601 N LYS A 40 16.309 2.369 -5.067 1.00 0.00 N ATOM 602 CA LYS A 40 15.620 1.257 -4.449 1.00 0.00 C ATOM 603 C LYS A 40 15.756 0.014 -5.316 1.00 0.00 C ATOM 604 O LYS A 40 15.908 -1.096 -4.806 1.00 0.00 O ATOM 605 CB LYS A 40 14.148 1.614 -4.196 1.00 0.00 C ATOM 606 CG LYS A 40 13.372 1.451 -5.488 1.00 0.00 C ATOM 607 CD LYS A 40 11.953 2.011 -5.346 1.00 0.00 C ATOM 608 CE LYS A 40 11.075 1.471 -6.483 1.00 0.00 C ATOM 609 NZ LYS A 40 11.875 1.365 -7.738 1.00 0.00 N ATOM 0 H LYS A 40 15.715 3.155 -5.330 1.00 0.00 H new ATOM 0 HA LYS A 40 16.076 1.043 -3.483 1.00 0.00 H new ATOM 0 HB2 LYS A 40 13.732 0.969 -3.423 1.00 0.00 H new ATOM 0 HB3 LYS A 40 14.066 2.639 -3.834 1.00 0.00 H new ATOM 0 HG2 LYS A 40 13.891 1.965 -6.297 1.00 0.00 H new ATOM 0 HG3 LYS A 40 13.326 0.396 -5.759 1.00 0.00 H new ATOM 0 HD2 LYS A 40 11.533 1.727 -4.381 1.00 0.00 H new ATOM 0 HD3 LYS A 40 11.976 3.100 -5.375 1.00 0.00 H new ATOM 0 HE2 LYS A 40 10.676 0.493 -6.213 1.00 0.00 H new ATOM 0 HE3 LYS A 40 10.222 2.131 -6.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 11.376 1.852 -8.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 12.806 1.806 -7.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 12.001 0.363 -7.986 1.00 0.00 H new ATOM 623 N LYS A 41 15.693 0.204 -6.626 1.00 0.00 N ATOM 624 CA LYS A 41 15.802 -0.920 -7.529 1.00 0.00 C ATOM 625 C LYS A 41 17.155 -1.596 -7.360 1.00 0.00 C ATOM 626 O LYS A 41 17.261 -2.821 -7.421 1.00 0.00 O ATOM 627 CB LYS A 41 15.613 -0.476 -8.985 1.00 0.00 C ATOM 628 CG LYS A 41 15.654 -1.698 -9.907 1.00 0.00 C ATOM 629 CD LYS A 41 15.413 -1.260 -11.355 1.00 0.00 C ATOM 630 CE LYS A 41 15.460 -2.479 -12.280 1.00 0.00 C ATOM 631 NZ LYS A 41 14.183 -3.238 -12.170 1.00 0.00 N ATOM 0 H LYS A 41 15.569 1.111 -7.076 1.00 0.00 H new ATOM 0 HA LYS A 41 15.013 -1.631 -7.285 1.00 0.00 H new ATOM 0 HB2 LYS A 41 14.661 0.044 -9.096 1.00 0.00 H new ATOM 0 HB3 LYS A 41 16.396 0.229 -9.265 1.00 0.00 H new ATOM 0 HG2 LYS A 41 16.620 -2.196 -9.824 1.00 0.00 H new ATOM 0 HG3 LYS A 41 14.896 -2.420 -9.604 1.00 0.00 H new ATOM 0 HD2 LYS A 41 14.445 -0.766 -11.439 1.00 0.00 H new ATOM 0 HD3 LYS A 41 16.169 -0.534 -11.656 1.00 0.00 H new ATOM 0 HE2 LYS A 41 15.618 -2.161 -13.310 1.00 0.00 H new ATOM 0 HE3 LYS A 41 16.300 -3.120 -12.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 14.174 -4.006 -12.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 14.099 -3.640 -11.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 13.383 -2.598 -12.347 1.00 0.00 H new ATOM 645 N ALA A 42 18.185 -0.794 -7.137 1.00 0.00 N ATOM 646 CA ALA A 42 19.523 -1.332 -6.947 1.00 0.00 C ATOM 647 C ALA A 42 19.599 -2.134 -5.647 1.00 0.00 C ATOM 648 O ALA A 42 20.292 -3.149 -5.575 1.00 0.00 O ATOM 649 CB ALA A 42 20.545 -0.197 -6.925 1.00 0.00 C ATOM 0 H ALA A 42 18.122 0.223 -7.083 1.00 0.00 H new ATOM 0 HA ALA A 42 19.751 -1.999 -7.779 1.00 0.00 H new ATOM 0 HB1 ALA A 42 21.544 -0.609 -6.782 1.00 0.00 H new ATOM 0 HB2 ALA A 42 20.508 0.345 -7.870 1.00 0.00 H new ATOM 0 HB3 ALA A 42 20.314 0.485 -6.107 1.00 0.00 H new ATOM 655 N MET A 43 18.882 -1.672 -4.622 1.00 0.00 N ATOM 656 CA MET A 43 18.873 -2.358 -3.326 1.00 0.00 C ATOM 657 C MET A 43 17.777 -3.420 -3.299 1.00 0.00 C ATOM 658 O MET A 43 17.719 -4.240 -2.382 1.00 0.00 O ATOM 659 CB MET A 43 18.621 -1.347 -2.189 1.00 0.00 C ATOM 660 CG MET A 43 19.891 -0.528 -1.870 1.00 0.00 C ATOM 661 SD MET A 43 19.884 1.010 -2.826 1.00 0.00 S ATOM 662 CE MET A 43 21.376 0.718 -3.804 1.00 0.00 C ATOM 0 H MET A 43 18.304 -0.833 -4.661 1.00 0.00 H new ATOM 0 HA MET A 43 19.844 -2.832 -3.183 1.00 0.00 H new ATOM 0 HB2 MET A 43 17.813 -0.672 -2.473 1.00 0.00 H new ATOM 0 HB3 MET A 43 18.294 -1.877 -1.295 1.00 0.00 H new ATOM 0 HG2 MET A 43 19.933 -0.304 -0.804 1.00 0.00 H new ATOM 0 HG3 MET A 43 20.781 -1.111 -2.108 1.00 0.00 H new ATOM 0 HE1 MET A 43 21.442 1.462 -4.598 1.00 0.00 H new ATOM 0 HE2 MET A 43 22.253 0.794 -3.161 1.00 0.00 H new ATOM 0 HE3 MET A 43 21.334 -0.279 -4.244 1.00 0.00 H new ATOM 672 N SER A 44 16.906 -3.397 -4.299 1.00 0.00 N ATOM 673 CA SER A 44 15.819 -4.364 -4.364 1.00 0.00 C ATOM 674 C SER A 44 16.367 -5.771 -4.581 1.00 0.00 C ATOM 675 O SER A 44 17.434 -5.949 -5.166 1.00 0.00 O ATOM 676 CB SER A 44 14.872 -4.001 -5.502 1.00 0.00 C ATOM 677 OG SER A 44 15.510 -4.260 -6.746 1.00 0.00 O ATOM 0 H SER A 44 16.930 -2.727 -5.068 1.00 0.00 H new ATOM 0 HA SER A 44 15.277 -4.341 -3.419 1.00 0.00 H new ATOM 0 HB2 SER A 44 13.953 -4.581 -5.424 1.00 0.00 H new ATOM 0 HB3 SER A 44 14.592 -2.950 -5.436 1.00 0.00 H new ATOM 0 HG SER A 44 16.417 -3.890 -6.732 1.00 0.00 H new ATOM 683 N ASP A 45 15.628 -6.771 -4.100 1.00 0.00 N ATOM 684 CA ASP A 45 16.044 -8.167 -4.239 1.00 0.00 C ATOM 685 C ASP A 45 14.873 -9.032 -4.694 1.00 0.00 C ATOM 686 O ASP A 45 13.776 -8.955 -4.138 1.00 0.00 O ATOM 687 CB ASP A 45 16.572 -8.684 -2.900 1.00 0.00 C ATOM 688 CG ASP A 45 17.897 -8.005 -2.571 1.00 0.00 C ATOM 689 OD1 ASP A 45 18.470 -7.405 -3.466 1.00 0.00 O ATOM 690 OD2 ASP A 45 18.318 -8.091 -1.430 1.00 0.00 O ATOM 0 H ASP A 45 14.742 -6.641 -3.612 1.00 0.00 H new ATOM 0 HA ASP A 45 16.833 -8.222 -4.989 1.00 0.00 H new ATOM 0 HB2 ASP A 45 15.846 -8.486 -2.111 1.00 0.00 H new ATOM 0 HB3 ASP A 45 16.708 -9.765 -2.945 1.00 0.00 H new ATOM 695 N ASP A 46 15.116 -9.857 -5.710 1.00 0.00 N ATOM 696 CA ASP A 46 14.081 -10.743 -6.245 1.00 0.00 C ATOM 697 C ASP A 46 14.154 -12.106 -5.580 1.00 0.00 C ATOM 698 O ASP A 46 13.550 -13.074 -6.042 1.00 0.00 O ATOM 699 CB ASP A 46 14.254 -10.902 -7.756 1.00 0.00 C ATOM 700 CG ASP A 46 15.670 -11.372 -8.074 1.00 0.00 C ATOM 701 OD1 ASP A 46 16.477 -11.421 -7.159 1.00 0.00 O ATOM 702 OD2 ASP A 46 15.929 -11.671 -9.228 1.00 0.00 O ATOM 0 H ASP A 46 16.018 -9.932 -6.180 1.00 0.00 H new ATOM 0 HA ASP A 46 13.107 -10.299 -6.038 1.00 0.00 H new ATOM 0 HB2 ASP A 46 13.529 -11.620 -8.139 1.00 0.00 H new ATOM 0 HB3 ASP A 46 14.057 -9.953 -8.255 1.00 0.00 H new ATOM 707 N GLU A 47 14.902 -12.168 -4.494 1.00 0.00 N ATOM 708 CA GLU A 47 15.063 -13.415 -3.758 1.00 0.00 C ATOM 709 C GLU A 47 15.593 -14.513 -4.678 1.00 0.00 C ATOM 710 O GLU A 47 14.851 -15.412 -5.073 1.00 0.00 O ATOM 711 CB GLU A 47 13.724 -13.850 -3.167 1.00 0.00 C ATOM 712 CG GLU A 47 13.951 -15.009 -2.196 1.00 0.00 C ATOM 713 CD GLU A 47 12.614 -15.528 -1.682 1.00 0.00 C ATOM 714 OE1 GLU A 47 11.632 -14.818 -1.822 1.00 0.00 O ATOM 715 OE2 GLU A 47 12.589 -16.629 -1.156 1.00 0.00 O ATOM 0 H GLU A 47 15.407 -11.374 -4.100 1.00 0.00 H new ATOM 0 HA GLU A 47 15.779 -13.250 -2.953 1.00 0.00 H new ATOM 0 HB2 GLU A 47 13.254 -13.014 -2.649 1.00 0.00 H new ATOM 0 HB3 GLU A 47 13.045 -14.155 -3.963 1.00 0.00 H new ATOM 0 HG2 GLU A 47 14.494 -15.811 -2.695 1.00 0.00 H new ATOM 0 HG3 GLU A 47 14.568 -14.679 -1.360 1.00 0.00 H new ATOM 722 N PRO A 48 16.852 -14.454 -5.025 1.00 0.00 N ATOM 723 CA PRO A 48 17.487 -15.459 -5.921 1.00 0.00 C ATOM 724 C PRO A 48 17.895 -16.722 -5.163 1.00 0.00 C ATOM 725 O PRO A 48 17.854 -16.697 -3.944 1.00 0.00 O ATOM 726 CB PRO A 48 18.707 -14.709 -6.468 1.00 0.00 C ATOM 727 CG PRO A 48 19.098 -13.759 -5.375 1.00 0.00 C ATOM 728 CD PRO A 48 17.810 -13.419 -4.602 1.00 0.00 C ATOM 0 HA PRO A 48 16.816 -15.816 -6.703 1.00 0.00 H new ATOM 0 HB2 PRO A 48 19.520 -15.396 -6.704 1.00 0.00 H new ATOM 0 HB3 PRO A 48 18.464 -14.176 -7.387 1.00 0.00 H new ATOM 0 HG2 PRO A 48 19.837 -14.212 -4.715 1.00 0.00 H new ATOM 0 HG3 PRO A 48 19.550 -12.858 -5.789 1.00 0.00 H new ATOM 0 HD2 PRO A 48 17.974 -13.444 -3.525 1.00 0.00 H new ATOM 0 HD3 PRO A 48 17.451 -12.419 -4.847 1.00 0.00 H new TER 736 PRO A 48