USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 227 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 Set 1.1: A 31 ASN : amide:sc= -1.95! X(o=-2!,f=-2) USER MOD Set 1.2: A 34 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 21 LYS NZ :NH3+ -176:sc= -0.0251 (180deg=-0.579) USER MOD Set 2.2: A 27 THR OG1 : rot -153:sc= 0.351 USER MOD Set 3.1: A 18 THR OG1 : rot 180:sc= -2.39! USER MOD Set 3.2: A 20 HIS : no HD1:sc= -1.04 X(o=-3.4,f=-3.1) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot -120:sc= -0.197 USER MOD Single : A 28 TYR OH : rot -144:sc= 0.537 USER MOD Single : A 29 TYR OH : rot -138:sc= 0.687 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot -19:sc= 0.482 USER MOD Single : A 35 LYS NZ :NH3+ -170:sc=-0.000431 (180deg=-0.164) USER MOD Single : A 36 GLN : amide:sc= -0.919 K(o=-0.92,f=-1.7!) USER MOD Single : A 37 SER OG : rot -169:sc= 1.27 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 12 N MET A 16 -8.665 -5.072 -2.446 1.00 0.00 N ATOM 13 CA MET A 16 -8.822 -3.618 -2.361 1.00 0.00 C ATOM 14 C MET A 16 -7.509 -2.942 -1.970 1.00 0.00 C ATOM 15 O MET A 16 -7.445 -2.206 -0.982 1.00 0.00 O ATOM 16 CB MET A 16 -9.924 -3.248 -1.362 1.00 0.00 C ATOM 17 CG MET A 16 -11.308 -3.719 -1.776 1.00 0.00 C ATOM 18 SD MET A 16 -11.897 -2.904 -3.272 1.00 0.00 S ATOM 19 CE MET A 16 -13.542 -3.599 -3.410 1.00 0.00 C ATOM 0 HA MET A 16 -9.110 -3.259 -3.349 1.00 0.00 H new ATOM 0 HB2 MET A 16 -9.680 -3.677 -0.390 1.00 0.00 H new ATOM 0 HB3 MET A 16 -9.941 -2.165 -1.238 1.00 0.00 H new ATOM 0 HG2 MET A 16 -11.288 -4.797 -1.937 1.00 0.00 H new ATOM 0 HG3 MET A 16 -12.010 -3.531 -0.964 1.00 0.00 H new ATOM 0 HE1 MET A 16 -14.037 -3.191 -4.291 1.00 0.00 H new ATOM 0 HE2 MET A 16 -13.472 -4.683 -3.503 1.00 0.00 H new ATOM 0 HE3 MET A 16 -14.119 -3.347 -2.520 1.00 0.00 H new ATOM 29 N TRP A 17 -6.464 -3.185 -2.761 1.00 0.00 N ATOM 30 CA TRP A 17 -5.152 -2.601 -2.496 1.00 0.00 C ATOM 31 C TRP A 17 -4.446 -2.194 -3.788 1.00 0.00 C ATOM 32 O TRP A 17 -4.640 -2.810 -4.836 1.00 0.00 O ATOM 33 CB TRP A 17 -4.266 -3.600 -1.748 1.00 0.00 C ATOM 34 CG TRP A 17 -4.697 -3.864 -0.338 1.00 0.00 C ATOM 35 CD1 TRP A 17 -5.592 -4.803 0.084 1.00 0.00 C ATOM 36 CD2 TRP A 17 -4.233 -3.192 0.836 1.00 0.00 C ATOM 37 NE1 TRP A 17 -5.719 -4.750 1.451 1.00 0.00 N ATOM 38 CE2 TRP A 17 -4.893 -3.769 1.936 1.00 0.00 C ATOM 39 CE3 TRP A 17 -3.324 -2.157 1.062 1.00 0.00 C ATOM 40 CZ2 TRP A 17 -4.670 -3.346 3.244 1.00 0.00 C ATOM 41 CZ3 TRP A 17 -3.103 -1.737 2.359 1.00 0.00 C ATOM 42 CH2 TRP A 17 -3.774 -2.332 3.436 1.00 0.00 C ATOM 0 H TRP A 17 -6.501 -3.781 -3.588 1.00 0.00 H new ATOM 0 HA TRP A 17 -5.313 -1.712 -1.887 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -4.257 -4.542 -2.296 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -3.242 -3.226 -1.740 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -6.123 -5.487 -0.561 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -6.329 -5.344 2.013 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -2.803 -1.693 0.238 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -5.186 -3.802 4.076 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -2.402 -0.937 2.546 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -3.579 -1.982 4.439 1.00 0.00 H new ATOM 53 N THR A 18 -3.629 -1.148 -3.699 1.00 0.00 N ATOM 54 CA THR A 18 -2.861 -0.670 -4.843 1.00 0.00 C ATOM 55 C THR A 18 -1.370 -0.758 -4.533 1.00 0.00 C ATOM 56 O THR A 18 -0.963 -0.591 -3.381 1.00 0.00 O ATOM 57 CB THR A 18 -3.221 0.779 -5.215 1.00 0.00 C ATOM 58 OG1 THR A 18 -2.796 1.669 -4.179 1.00 0.00 O ATOM 59 CG2 THR A 18 -4.719 0.927 -5.434 1.00 0.00 C ATOM 0 H THR A 18 -3.482 -0.614 -2.843 1.00 0.00 H new ATOM 0 HA THR A 18 -3.108 -1.305 -5.694 1.00 0.00 H new ATOM 0 HB THR A 18 -2.708 1.030 -6.144 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.027 2.589 -4.423 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.948 1.960 -5.696 1.00 0.00 H new ATOM 0 HG22 THR A 18 -5.035 0.269 -6.243 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.249 0.658 -4.520 1.00 0.00 H new ATOM 67 N GLU A 19 -0.557 -1.002 -5.558 1.00 0.00 N ATOM 68 CA GLU A 19 0.883 -1.138 -5.366 1.00 0.00 C ATOM 69 C GLU A 19 1.647 0.100 -5.828 1.00 0.00 C ATOM 70 O GLU A 19 1.439 0.602 -6.933 1.00 0.00 O ATOM 71 CB GLU A 19 1.396 -2.371 -6.115 1.00 0.00 C ATOM 72 CG GLU A 19 2.878 -2.641 -5.909 1.00 0.00 C ATOM 73 CD GLU A 19 3.354 -3.869 -6.658 1.00 0.00 C ATOM 74 OE1 GLU A 19 3.764 -3.729 -7.828 1.00 0.00 O ATOM 75 OE2 GLU A 19 3.317 -4.973 -6.072 1.00 0.00 O ATOM 0 H GLU A 19 -0.869 -1.109 -6.523 1.00 0.00 H new ATOM 0 HA GLU A 19 1.058 -1.253 -4.296 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.829 -3.244 -5.791 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.204 -2.243 -7.180 1.00 0.00 H new ATOM 0 HG2 GLU A 19 3.451 -1.774 -6.238 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.076 -2.769 -4.845 1.00 0.00 H new ATOM 82 N HIS A 20 2.539 0.579 -4.962 1.00 0.00 N ATOM 83 CA HIS A 20 3.364 1.748 -5.252 1.00 0.00 C ATOM 84 C HIS A 20 4.705 1.634 -4.526 1.00 0.00 C ATOM 85 O HIS A 20 4.889 0.751 -3.687 1.00 0.00 O ATOM 86 CB HIS A 20 2.644 3.033 -4.844 1.00 0.00 C ATOM 87 CG HIS A 20 1.528 3.418 -5.766 1.00 0.00 C ATOM 88 ND1 HIS A 20 1.734 4.060 -6.968 1.00 0.00 N ATOM 89 CD2 HIS A 20 0.188 3.245 -5.661 1.00 0.00 C ATOM 90 CE1 HIS A 20 0.572 4.267 -7.561 1.00 0.00 C ATOM 91 NE2 HIS A 20 -0.381 3.781 -6.789 1.00 0.00 N ATOM 0 H HIS A 20 2.709 0.169 -4.044 1.00 0.00 H new ATOM 0 HA HIS A 20 3.546 1.787 -6.326 1.00 0.00 H new ATOM 0 HB2 HIS A 20 2.245 2.911 -3.837 1.00 0.00 H new ATOM 0 HB3 HIS A 20 3.368 3.847 -4.804 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.335 2.773 -4.842 1.00 0.00 H new ATOM 0 HE1 HIS A 20 0.427 4.752 -8.515 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -1.379 3.800 -6.997 1.00 0.00 H new ATOM 100 N LYS A 21 5.637 2.528 -4.842 1.00 0.00 N ATOM 101 CA LYS A 21 6.960 2.486 -4.220 1.00 0.00 C ATOM 102 C LYS A 21 7.360 3.826 -3.606 1.00 0.00 C ATOM 103 O LYS A 21 7.479 4.833 -4.304 1.00 0.00 O ATOM 104 CB LYS A 21 8.010 2.060 -5.248 1.00 0.00 C ATOM 105 CG LYS A 21 7.974 0.577 -5.576 1.00 0.00 C ATOM 106 CD LYS A 21 9.028 0.211 -6.608 1.00 0.00 C ATOM 107 CE LYS A 21 9.242 -1.293 -6.676 1.00 0.00 C ATOM 108 NZ LYS A 21 9.753 -1.839 -5.389 1.00 0.00 N ATOM 0 H LYS A 21 5.506 3.282 -5.516 1.00 0.00 H new ATOM 0 HA LYS A 21 6.909 1.756 -3.412 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.861 2.630 -6.165 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.000 2.316 -4.871 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.136 -0.002 -4.667 1.00 0.00 H new ATOM 0 HG3 LYS A 21 6.986 0.310 -5.952 1.00 0.00 H new ATOM 0 HD2 LYS A 21 8.724 0.581 -7.587 1.00 0.00 H new ATOM 0 HD3 LYS A 21 9.969 0.703 -6.359 1.00 0.00 H new ATOM 0 HE2 LYS A 21 8.302 -1.782 -6.930 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.948 -1.524 -7.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 9.950 -2.854 -5.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 10.628 -1.343 -5.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 9.039 -1.702 -4.646 1.00 0.00 H new ATOM 122 N SER A 22 7.565 3.821 -2.287 1.00 0.00 N ATOM 123 CA SER A 22 7.985 5.012 -1.562 1.00 0.00 C ATOM 124 C SER A 22 9.242 5.609 -2.192 1.00 0.00 C ATOM 125 O SER A 22 10.147 4.876 -2.602 1.00 0.00 O ATOM 126 CB SER A 22 8.268 4.664 -0.102 1.00 0.00 C ATOM 127 OG SER A 22 8.540 5.830 0.657 1.00 0.00 O ATOM 0 H SER A 22 7.444 2.996 -1.699 1.00 0.00 H new ATOM 0 HA SER A 22 7.180 5.745 -1.613 1.00 0.00 H new ATOM 0 HB2 SER A 22 7.411 4.141 0.323 1.00 0.00 H new ATOM 0 HB3 SER A 22 9.117 3.983 -0.045 1.00 0.00 H new ATOM 0 HG SER A 22 9.438 5.767 1.043 1.00 0.00 H new ATOM 133 N PRO A 23 9.323 6.954 -2.239 1.00 0.00 N ATOM 134 CA PRO A 23 10.456 7.672 -2.838 1.00 0.00 C ATOM 135 C PRO A 23 11.784 7.337 -2.175 1.00 0.00 C ATOM 136 O PRO A 23 12.851 7.595 -2.734 1.00 0.00 O ATOM 137 CB PRO A 23 10.109 9.151 -2.622 1.00 0.00 C ATOM 138 CG PRO A 23 8.638 9.172 -2.381 1.00 0.00 C ATOM 139 CD PRO A 23 8.323 7.883 -1.684 1.00 0.00 C ATOM 0 HA PRO A 23 10.589 7.401 -3.885 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.654 9.564 -1.773 1.00 0.00 H new ATOM 0 HB3 PRO A 23 10.375 9.750 -3.493 1.00 0.00 H new ATOM 0 HG2 PRO A 23 8.354 10.028 -1.769 1.00 0.00 H new ATOM 0 HG3 PRO A 23 8.089 9.254 -3.319 1.00 0.00 H new ATOM 0 HD2 PRO A 23 8.415 7.976 -0.602 1.00 0.00 H new ATOM 0 HD3 PRO A 23 7.305 7.551 -1.890 1.00 0.00 H new ATOM 147 N ASP A 24 11.717 6.767 -0.978 1.00 0.00 N ATOM 148 CA ASP A 24 12.920 6.394 -0.244 1.00 0.00 C ATOM 149 C ASP A 24 13.399 5.015 -0.685 1.00 0.00 C ATOM 150 O ASP A 24 14.237 4.393 -0.029 1.00 0.00 O ATOM 151 CB ASP A 24 12.646 6.406 1.263 1.00 0.00 C ATOM 152 CG ASP A 24 13.917 6.296 2.086 1.00 0.00 C ATOM 153 OD1 ASP A 24 14.582 7.333 2.291 1.00 0.00 O ATOM 154 OD2 ASP A 24 14.245 5.174 2.524 1.00 0.00 O ATOM 0 H ASP A 24 10.844 6.553 -0.496 1.00 0.00 H new ATOM 0 HA ASP A 24 13.703 7.121 -0.461 1.00 0.00 H new ATOM 0 HB2 ASP A 24 12.125 7.326 1.527 1.00 0.00 H new ATOM 0 HB3 ASP A 24 11.981 5.580 1.515 1.00 0.00 H new ATOM 159 N GLY A 25 12.861 4.543 -1.808 1.00 0.00 N ATOM 160 CA GLY A 25 13.235 3.242 -2.326 1.00 0.00 C ATOM 161 C GLY A 25 12.541 2.114 -1.593 1.00 0.00 C ATOM 162 O GLY A 25 13.100 1.027 -1.439 1.00 0.00 O ATOM 0 H GLY A 25 12.170 5.043 -2.368 1.00 0.00 H new ATOM 0 HA2 GLY A 25 12.988 3.190 -3.386 1.00 0.00 H new ATOM 0 HA3 GLY A 25 14.315 3.117 -2.244 1.00 0.00 H new ATOM 166 N ARG A 26 11.316 2.369 -1.139 1.00 0.00 N ATOM 167 CA ARG A 26 10.547 1.365 -0.413 1.00 0.00 C ATOM 168 C ARG A 26 9.301 0.971 -1.194 1.00 0.00 C ATOM 169 O ARG A 26 8.920 1.643 -2.149 1.00 0.00 O ATOM 170 CB ARG A 26 10.146 1.903 0.962 1.00 0.00 C ATOM 171 CG ARG A 26 11.089 2.969 1.492 1.00 0.00 C ATOM 172 CD ARG A 26 10.583 3.569 2.793 1.00 0.00 C ATOM 173 NE ARG A 26 11.607 4.368 3.465 1.00 0.00 N ATOM 174 CZ ARG A 26 11.335 5.341 4.330 1.00 0.00 C ATOM 175 NH1 ARG A 26 10.077 5.635 4.630 1.00 0.00 N ATOM 176 NH2 ARG A 26 12.323 6.022 4.896 1.00 0.00 N ATOM 0 H ARG A 26 10.837 3.261 -1.261 1.00 0.00 H new ATOM 0 HA ARG A 26 11.173 0.481 -0.286 1.00 0.00 H new ATOM 0 HB2 ARG A 26 9.139 2.316 0.903 1.00 0.00 H new ATOM 0 HB3 ARG A 26 10.110 1.076 1.671 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.076 2.535 1.651 1.00 0.00 H new ATOM 0 HG3 ARG A 26 11.203 3.757 0.748 1.00 0.00 H new ATOM 0 HD2 ARG A 26 9.713 4.193 2.590 1.00 0.00 H new ATOM 0 HD3 ARG A 26 10.254 2.769 3.457 1.00 0.00 H new ATOM 0 HE ARG A 26 12.586 4.168 3.259 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.314 5.114 4.197 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.872 6.382 5.294 1.00 0.00 H new ATOM 0 HH21 ARG A 26 13.292 5.799 4.668 1.00 0.00 H new ATOM 0 HH22 ARG A 26 12.114 6.768 5.559 1.00 0.00 H new ATOM 190 N THR A 27 8.679 -0.131 -0.793 1.00 0.00 N ATOM 191 CA THR A 27 7.465 -0.604 -1.446 1.00 0.00 C ATOM 192 C THR A 27 6.270 -0.452 -0.513 1.00 0.00 C ATOM 193 O THR A 27 6.160 -1.167 0.484 1.00 0.00 O ATOM 194 CB THR A 27 7.584 -2.079 -1.875 1.00 0.00 C ATOM 195 OG1 THR A 27 8.755 -2.263 -2.680 1.00 0.00 O ATOM 196 CG2 THR A 27 6.353 -2.516 -2.656 1.00 0.00 C ATOM 0 H THR A 27 8.996 -0.714 -0.018 1.00 0.00 H new ATOM 0 HA THR A 27 7.321 0.005 -2.339 1.00 0.00 H new ATOM 0 HB THR A 27 7.662 -2.690 -0.976 1.00 0.00 H new ATOM 0 HG1 THR A 27 8.621 -3.024 -3.283 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.460 -3.561 -2.948 1.00 0.00 H new ATOM 0 HG22 THR A 27 5.467 -2.402 -2.032 1.00 0.00 H new ATOM 0 HG23 THR A 27 6.250 -1.898 -3.548 1.00 0.00 H new ATOM 204 N TYR A 28 5.378 0.477 -0.838 1.00 0.00 N ATOM 205 CA TYR A 28 4.204 0.719 -0.011 1.00 0.00 C ATOM 206 C TYR A 28 2.920 0.461 -0.792 1.00 0.00 C ATOM 207 O TYR A 28 2.929 0.414 -2.022 1.00 0.00 O ATOM 208 CB TYR A 28 4.227 2.152 0.529 1.00 0.00 C ATOM 209 CG TYR A 28 3.714 3.192 -0.444 1.00 0.00 C ATOM 210 CD1 TYR A 28 4.532 3.699 -1.445 1.00 0.00 C ATOM 211 CD2 TYR A 28 2.415 3.679 -0.349 1.00 0.00 C ATOM 212 CE1 TYR A 28 4.071 4.661 -2.325 1.00 0.00 C ATOM 213 CE2 TYR A 28 1.946 4.638 -1.226 1.00 0.00 C ATOM 214 CZ TYR A 28 2.777 5.126 -2.211 1.00 0.00 C ATOM 215 OH TYR A 28 2.315 6.085 -3.084 1.00 0.00 O ATOM 0 H TYR A 28 5.445 1.072 -1.664 1.00 0.00 H new ATOM 0 HA TYR A 28 4.228 0.025 0.830 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.627 2.195 1.438 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.249 2.406 0.809 1.00 0.00 H new ATOM 0 HD1 TYR A 28 5.545 3.336 -1.538 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.762 3.301 0.423 1.00 0.00 H new ATOM 0 HE1 TYR A 28 4.720 5.046 -3.097 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.933 5.003 -1.140 1.00 0.00 H new ATOM 0 HH TYR A 28 1.716 6.698 -2.609 1.00 0.00 H new ATOM 225 N TYR A 29 1.819 0.296 -0.069 1.00 0.00 N ATOM 226 CA TYR A 29 0.531 0.032 -0.702 1.00 0.00 C ATOM 227 C TYR A 29 -0.551 0.957 -0.156 1.00 0.00 C ATOM 228 O TYR A 29 -0.473 1.413 0.985 1.00 0.00 O ATOM 229 CB TYR A 29 0.126 -1.428 -0.490 1.00 0.00 C ATOM 230 CG TYR A 29 1.023 -2.418 -1.202 1.00 0.00 C ATOM 231 CD1 TYR A 29 2.296 -2.705 -0.724 1.00 0.00 C ATOM 232 CD2 TYR A 29 0.595 -3.066 -2.354 1.00 0.00 C ATOM 233 CE1 TYR A 29 3.116 -3.608 -1.372 1.00 0.00 C ATOM 234 CE2 TYR A 29 1.410 -3.971 -3.007 1.00 0.00 C ATOM 235 CZ TYR A 29 2.668 -4.237 -2.514 1.00 0.00 C ATOM 236 OH TYR A 29 3.481 -5.136 -3.167 1.00 0.00 O ATOM 0 H TYR A 29 1.791 0.340 0.950 1.00 0.00 H new ATOM 0 HA TYR A 29 0.636 0.223 -1.770 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.134 -1.647 0.578 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.899 -1.565 -0.836 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.650 -2.213 0.170 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.390 -2.859 -2.745 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.102 -3.820 -0.986 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.062 -4.468 -3.900 1.00 0.00 H new ATOM 0 HH TYR A 29 3.413 -4.996 -4.135 1.00 0.00 H new ATOM 246 N TYR A 30 -1.559 1.225 -0.979 1.00 0.00 N ATOM 247 CA TYR A 30 -2.661 2.094 -0.580 1.00 0.00 C ATOM 248 C TYR A 30 -3.964 1.303 -0.515 1.00 0.00 C ATOM 249 O TYR A 30 -4.413 0.741 -1.515 1.00 0.00 O ATOM 250 CB TYR A 30 -2.798 3.271 -1.554 1.00 0.00 C ATOM 251 CG TYR A 30 -3.928 4.223 -1.216 1.00 0.00 C ATOM 252 CD1 TYR A 30 -5.239 3.926 -1.563 1.00 0.00 C ATOM 253 CD2 TYR A 30 -3.684 5.419 -0.551 1.00 0.00 C ATOM 254 CE1 TYR A 30 -6.275 4.788 -1.255 1.00 0.00 C ATOM 255 CE2 TYR A 30 -4.713 6.288 -0.240 1.00 0.00 C ATOM 256 CZ TYR A 30 -6.007 5.967 -0.594 1.00 0.00 C ATOM 257 OH TYR A 30 -7.033 6.827 -0.285 1.00 0.00 O ATOM 0 H TYR A 30 -1.636 0.853 -1.926 1.00 0.00 H new ATOM 0 HA TYR A 30 -2.446 2.491 0.412 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -1.861 3.827 -1.570 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -2.954 2.881 -2.560 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -5.454 3.004 -2.083 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -2.672 5.674 -0.272 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -7.289 4.539 -1.531 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -4.505 7.213 0.277 1.00 0.00 H new ATOM 0 HH TYR A 30 -6.674 7.611 0.181 1.00 0.00 H new ATOM 267 N ASN A 31 -4.560 1.259 0.672 1.00 0.00 N ATOM 268 CA ASN A 31 -5.816 0.545 0.878 1.00 0.00 C ATOM 269 C ASN A 31 -6.994 1.383 0.403 1.00 0.00 C ATOM 270 O ASN A 31 -7.193 2.506 0.869 1.00 0.00 O ATOM 271 CB ASN A 31 -5.996 0.201 2.356 1.00 0.00 C ATOM 272 CG ASN A 31 -7.208 -0.676 2.603 1.00 0.00 C ATOM 273 OD1 ASN A 31 -7.610 -1.457 1.741 1.00 0.00 O ATOM 274 ND2 ASN A 31 -7.796 -0.550 3.787 1.00 0.00 N ATOM 0 H ASN A 31 -4.192 1.711 1.509 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.781 -0.376 0.297 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -5.103 -0.308 2.719 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -6.094 1.122 2.931 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -8.616 -1.114 4.012 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -7.428 0.111 4.471 1.00 0.00 H new ATOM 281 N THR A 32 -7.777 0.834 -0.522 1.00 0.00 N ATOM 282 CA THR A 32 -8.937 1.542 -1.048 1.00 0.00 C ATOM 283 C THR A 32 -10.202 1.146 -0.296 1.00 0.00 C ATOM 284 O THR A 32 -11.250 1.776 -0.447 1.00 0.00 O ATOM 285 CB THR A 32 -9.131 1.281 -2.553 1.00 0.00 C ATOM 286 OG1 THR A 32 -10.282 1.990 -3.029 1.00 0.00 O ATOM 287 CG2 THR A 32 -9.297 -0.204 -2.835 1.00 0.00 C ATOM 0 H THR A 32 -7.629 -0.094 -0.920 1.00 0.00 H new ATOM 0 HA THR A 32 -8.751 2.606 -0.905 1.00 0.00 H new ATOM 0 HB THR A 32 -8.241 1.635 -3.074 1.00 0.00 H new ATOM 0 HG1 THR A 32 -10.860 2.222 -2.272 1.00 0.00 H new ATOM 0 HG21 THR A 32 -9.432 -0.358 -3.906 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.408 -0.739 -2.501 1.00 0.00 H new ATOM 0 HG23 THR A 32 -10.170 -0.580 -2.301 1.00 0.00 H new ATOM 295 N GLU A 33 -10.098 0.096 0.514 1.00 0.00 N ATOM 296 CA GLU A 33 -11.231 -0.380 1.301 1.00 0.00 C ATOM 297 C GLU A 33 -11.514 0.582 2.451 1.00 0.00 C ATOM 298 O GLU A 33 -12.601 1.150 2.545 1.00 0.00 O ATOM 299 CB GLU A 33 -10.949 -1.782 1.844 1.00 0.00 C ATOM 300 CG GLU A 33 -12.112 -2.382 2.616 1.00 0.00 C ATOM 301 CD GLU A 33 -13.339 -2.595 1.752 1.00 0.00 C ATOM 302 OE1 GLU A 33 -13.448 -3.672 1.131 1.00 0.00 O ATOM 303 OE2 GLU A 33 -14.192 -1.684 1.697 1.00 0.00 O ATOM 0 H GLU A 33 -9.241 -0.441 0.642 1.00 0.00 H new ATOM 0 HA GLU A 33 -12.109 -0.425 0.656 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -10.698 -2.441 1.013 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -10.075 -1.742 2.494 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -11.805 -3.336 3.045 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -12.368 -1.726 3.448 1.00 0.00 H new ATOM 310 N THR A 34 -10.525 0.753 3.322 1.00 0.00 N ATOM 311 CA THR A 34 -10.652 1.653 4.461 1.00 0.00 C ATOM 312 C THR A 34 -10.218 3.061 4.069 1.00 0.00 C ATOM 313 O THR A 34 -10.526 4.037 4.755 1.00 0.00 O ATOM 314 CB THR A 34 -9.809 1.170 5.658 1.00 0.00 C ATOM 315 OG1 THR A 34 -10.121 -0.197 5.953 1.00 0.00 O ATOM 316 CG2 THR A 34 -10.066 2.026 6.889 1.00 0.00 C ATOM 0 H THR A 34 -9.624 0.278 3.260 1.00 0.00 H new ATOM 0 HA THR A 34 -11.700 1.661 4.760 1.00 0.00 H new ATOM 0 HB THR A 34 -8.756 1.258 5.389 1.00 0.00 H new ATOM 0 HG1 THR A 34 -9.581 -0.499 6.713 1.00 0.00 H new ATOM 0 HG21 THR A 34 -9.458 1.663 7.718 1.00 0.00 H new ATOM 0 HG22 THR A 34 -9.804 3.062 6.673 1.00 0.00 H new ATOM 0 HG23 THR A 34 -11.120 1.968 7.159 1.00 0.00 H new ATOM 324 N LYS A 35 -9.488 3.141 2.953 1.00 0.00 N ATOM 325 CA LYS A 35 -8.996 4.411 2.420 1.00 0.00 C ATOM 326 C LYS A 35 -7.869 4.963 3.280 1.00 0.00 C ATOM 327 O LYS A 35 -8.017 5.994 3.935 1.00 0.00 O ATOM 328 CB LYS A 35 -10.127 5.436 2.307 1.00 0.00 C ATOM 329 CG LYS A 35 -11.337 4.922 1.543 1.00 0.00 C ATOM 330 CD LYS A 35 -12.403 5.995 1.406 1.00 0.00 C ATOM 331 CE LYS A 35 -13.668 5.443 0.771 1.00 0.00 C ATOM 332 NZ LYS A 35 -13.402 4.853 -0.570 1.00 0.00 N ATOM 0 H LYS A 35 -9.223 2.329 2.396 1.00 0.00 H new ATOM 0 HA LYS A 35 -8.605 4.219 1.421 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -10.439 5.733 3.308 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -9.748 6.330 1.813 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -11.028 4.585 0.553 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -11.754 4.057 2.058 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -12.637 6.405 2.388 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -12.019 6.816 0.801 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -14.100 4.684 1.423 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -14.405 6.240 0.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -14.305 4.642 -1.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -12.860 5.529 -1.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -12.855 3.975 -0.461 1.00 0.00 H new ATOM 346 N GLN A 36 -6.741 4.265 3.267 1.00 0.00 N ATOM 347 CA GLN A 36 -5.579 4.673 4.043 1.00 0.00 C ATOM 348 C GLN A 36 -4.300 4.130 3.419 1.00 0.00 C ATOM 349 O GLN A 36 -4.342 3.244 2.568 1.00 0.00 O ATOM 350 CB GLN A 36 -5.713 4.177 5.481 1.00 0.00 C ATOM 351 CG GLN A 36 -6.054 2.699 5.581 1.00 0.00 C ATOM 352 CD GLN A 36 -6.187 2.222 7.015 1.00 0.00 C ATOM 353 OE1 GLN A 36 -6.963 1.312 7.308 1.00 0.00 O ATOM 354 NE2 GLN A 36 -5.427 2.832 7.919 1.00 0.00 N ATOM 0 H GLN A 36 -6.607 3.411 2.726 1.00 0.00 H new ATOM 0 HA GLN A 36 -5.527 5.762 4.044 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -4.778 4.363 6.010 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -6.486 4.756 5.986 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -6.988 2.510 5.052 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -5.280 2.118 5.080 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -4.797 3.582 7.633 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -5.474 2.550 8.898 1.00 0.00 H new ATOM 363 N SER A 37 -3.166 4.670 3.846 1.00 0.00 N ATOM 364 CA SER A 37 -1.871 4.239 3.333 1.00 0.00 C ATOM 365 C SER A 37 -1.160 3.368 4.362 1.00 0.00 C ATOM 366 O SER A 37 -1.200 3.656 5.558 1.00 0.00 O ATOM 367 CB SER A 37 -1.014 5.456 2.983 1.00 0.00 C ATOM 368 OG SER A 37 -1.704 6.327 2.105 1.00 0.00 O ATOM 0 H SER A 37 -3.116 5.409 4.548 1.00 0.00 H new ATOM 0 HA SER A 37 -2.028 3.650 2.429 1.00 0.00 H new ATOM 0 HB2 SER A 37 -0.745 5.990 3.894 1.00 0.00 H new ATOM 0 HB3 SER A 37 -0.083 5.129 2.519 1.00 0.00 H new ATOM 0 HG SER A 37 -1.084 7.003 1.760 1.00 0.00 H new ATOM 374 N THR A 38 -0.506 2.304 3.898 1.00 0.00 N ATOM 375 CA THR A 38 0.191 1.400 4.802 1.00 0.00 C ATOM 376 C THR A 38 1.483 0.850 4.186 1.00 0.00 C ATOM 377 O THR A 38 1.706 0.946 2.976 1.00 0.00 O ATOM 378 CB THR A 38 -0.726 0.229 5.225 1.00 0.00 C ATOM 379 OG1 THR A 38 -0.461 -0.129 6.586 1.00 0.00 O ATOM 380 CG2 THR A 38 -0.525 -0.990 4.335 1.00 0.00 C ATOM 0 H THR A 38 -0.446 2.051 2.912 1.00 0.00 H new ATOM 0 HA THR A 38 0.461 1.982 5.683 1.00 0.00 H new ATOM 0 HB THR A 38 -1.759 0.562 5.120 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.046 -0.870 6.849 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.186 -1.793 4.662 1.00 0.00 H new ATOM 0 HG22 THR A 38 -0.756 -0.728 3.302 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.511 -1.323 4.402 1.00 0.00 H new ATOM 388 N TRP A 39 2.320 0.267 5.043 1.00 0.00 N ATOM 389 CA TRP A 39 3.601 -0.306 4.629 1.00 0.00 C ATOM 390 C TRP A 39 3.522 -1.829 4.570 1.00 0.00 C ATOM 391 O TRP A 39 2.583 -2.433 5.088 1.00 0.00 O ATOM 392 CB TRP A 39 4.700 0.099 5.615 1.00 0.00 C ATOM 393 CG TRP A 39 5.017 1.562 5.614 1.00 0.00 C ATOM 394 CD1 TRP A 39 4.610 2.500 6.523 1.00 0.00 C ATOM 395 CD2 TRP A 39 5.821 2.250 4.660 1.00 0.00 C ATOM 396 NE1 TRP A 39 5.119 3.733 6.185 1.00 0.00 N ATOM 397 CE2 TRP A 39 5.867 3.604 5.044 1.00 0.00 C ATOM 398 CE3 TRP A 39 6.511 1.848 3.516 1.00 0.00 C ATOM 399 CZ2 TRP A 39 6.578 4.556 4.318 1.00 0.00 C ATOM 400 CZ3 TRP A 39 7.213 2.792 2.799 1.00 0.00 C ATOM 401 CH2 TRP A 39 7.242 4.132 3.201 1.00 0.00 C ATOM 0 H TRP A 39 2.130 0.178 6.041 1.00 0.00 H new ATOM 0 HA TRP A 39 3.835 0.076 3.635 1.00 0.00 H new ATOM 0 HB2 TRP A 39 4.397 -0.195 6.620 1.00 0.00 H new ATOM 0 HB3 TRP A 39 5.607 -0.458 5.380 1.00 0.00 H new ATOM 0 HD1 TRP A 39 3.982 2.302 7.379 1.00 0.00 H new ATOM 0 HE1 TRP A 39 4.965 4.600 6.699 1.00 0.00 H new ATOM 0 HE3 TRP A 39 6.495 0.816 3.198 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 6.604 5.591 4.626 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 7.750 2.493 1.911 1.00 0.00 H new ATOM 0 HH2 TRP A 39 7.801 4.847 2.616 1.00 0.00 H new ATOM 478 N PRO B 6 -1.435 7.971 -4.865 1.00 0.00 N ATOM 479 CA PRO B 6 -1.777 7.892 -3.445 1.00 0.00 C ATOM 480 C PRO B 6 -0.644 8.384 -2.545 1.00 0.00 C ATOM 481 O PRO B 6 0.530 8.281 -2.902 1.00 0.00 O ATOM 482 CB PRO B 6 -2.037 6.400 -3.203 1.00 0.00 C ATOM 483 CG PRO B 6 -1.937 5.738 -4.536 1.00 0.00 C ATOM 484 CD PRO B 6 -1.102 6.643 -5.395 1.00 0.00 C ATOM 0 HA PRO B 6 -2.632 8.525 -3.207 1.00 0.00 H new ATOM 0 HB2 PRO B 6 -1.308 5.986 -2.507 1.00 0.00 H new ATOM 0 HB3 PRO B 6 -3.022 6.243 -2.763 1.00 0.00 H new ATOM 0 HG2 PRO B 6 -1.478 4.753 -4.448 1.00 0.00 H new ATOM 0 HG3 PRO B 6 -2.925 5.591 -4.972 1.00 0.00 H new ATOM 0 HD2 PRO B 6 -0.038 6.423 -5.303 1.00 0.00 H new ATOM 0 HD3 PRO B 6 -1.357 6.551 -6.451 1.00 0.00 H new ATOM 492 N PRO B 7 -0.986 8.921 -1.359 1.00 0.00 N ATOM 493 CA PRO B 7 0.003 9.448 -0.419 1.00 0.00 C ATOM 494 C PRO B 7 0.719 8.335 0.335 1.00 0.00 C ATOM 495 O PRO B 7 0.147 7.274 0.582 1.00 0.00 O ATOM 496 CB PRO B 7 -0.842 10.291 0.534 1.00 0.00 C ATOM 497 CG PRO B 7 -2.179 9.631 0.541 1.00 0.00 C ATOM 498 CD PRO B 7 -2.359 9.008 -0.820 1.00 0.00 C ATOM 0 HA PRO B 7 0.794 10.010 -0.915 1.00 0.00 H new ATOM 0 HB2 PRO B 7 -0.407 10.315 1.533 1.00 0.00 H new ATOM 0 HB3 PRO B 7 -0.912 11.324 0.193 1.00 0.00 H new ATOM 0 HG2 PRO B 7 -2.233 8.874 1.324 1.00 0.00 H new ATOM 0 HG3 PRO B 7 -2.968 10.356 0.743 1.00 0.00 H new ATOM 0 HD2 PRO B 7 -2.823 8.024 -0.750 1.00 0.00 H new ATOM 0 HD3 PRO B 7 -3.000 9.618 -1.457 1.00 0.00 H new ATOM 506 N LEU B 8 1.974 8.581 0.695 1.00 0.00 N ATOM 507 CA LEU B 8 2.771 7.586 1.403 1.00 0.00 C ATOM 508 C LEU B 8 2.387 7.526 2.887 1.00 0.00 C ATOM 509 O LEU B 8 2.030 8.544 3.482 1.00 0.00 O ATOM 510 CB LEU B 8 4.256 7.942 1.249 1.00 0.00 C ATOM 511 CG LEU B 8 5.233 6.960 1.879 1.00 0.00 C ATOM 512 CD1 LEU B 8 5.373 5.745 0.986 1.00 0.00 C ATOM 513 CD2 LEU B 8 6.584 7.624 2.108 1.00 0.00 C ATOM 0 H LEU B 8 2.460 9.458 0.509 1.00 0.00 H new ATOM 0 HA LEU B 8 2.579 6.602 0.974 1.00 0.00 H new ATOM 0 HB2 LEU B 8 4.484 8.023 0.186 1.00 0.00 H new ATOM 0 HB3 LEU B 8 4.423 8.926 1.687 1.00 0.00 H new ATOM 0 HG LEU B 8 4.849 6.643 2.849 1.00 0.00 H new ATOM 0 HD11 LEU B 8 6.073 5.041 1.436 1.00 0.00 H new ATOM 0 HD12 LEU B 8 4.401 5.266 0.869 1.00 0.00 H new ATOM 0 HD13 LEU B 8 5.746 6.052 0.009 1.00 0.00 H new ATOM 0 HD21 LEU B 8 7.270 6.907 2.559 1.00 0.00 H new ATOM 0 HD22 LEU B 8 6.989 7.963 1.155 1.00 0.00 H new ATOM 0 HD23 LEU B 8 6.462 8.478 2.775 1.00 0.00 H new ATOM 525 N PRO B 9 2.461 6.326 3.510 1.00 0.00 N ATOM 526 CA PRO B 9 2.139 6.135 4.926 1.00 0.00 C ATOM 527 C PRO B 9 3.275 6.582 5.843 1.00 0.00 C ATOM 528 O PRO B 9 4.445 6.499 5.469 1.00 0.00 O ATOM 529 CB PRO B 9 1.919 4.619 5.063 1.00 0.00 C ATOM 530 CG PRO B 9 2.052 4.052 3.685 1.00 0.00 C ATOM 531 CD PRO B 9 2.833 5.050 2.886 1.00 0.00 C ATOM 0 HA PRO B 9 1.273 6.729 5.218 1.00 0.00 H new ATOM 0 HB2 PRO B 9 2.653 4.179 5.738 1.00 0.00 H new ATOM 0 HB3 PRO B 9 0.935 4.404 5.479 1.00 0.00 H new ATOM 0 HG2 PRO B 9 2.563 3.090 3.710 1.00 0.00 H new ATOM 0 HG3 PRO B 9 1.072 3.881 3.240 1.00 0.00 H new ATOM 0 HD2 PRO B 9 3.906 4.867 2.947 1.00 0.00 H new ATOM 0 HD3 PRO B 9 2.565 5.022 1.830 1.00 0.00 H new ATOM 539 N PRO B 10 2.952 7.062 7.058 1.00 0.00 N ATOM 540 CA PRO B 10 3.961 7.500 8.017 1.00 0.00 C ATOM 541 C PRO B 10 4.510 6.345 8.848 1.00 0.00 C ATOM 542 O PRO B 10 5.410 5.634 8.350 1.00 0.00 O ATOM 543 CB PRO B 10 3.185 8.479 8.893 1.00 0.00 C ATOM 544 CG PRO B 10 1.788 7.951 8.902 1.00 0.00 C ATOM 545 CD PRO B 10 1.585 7.231 7.590 1.00 0.00 C ATOM 546 OXT PRO B 10 4.035 6.156 9.990 1.00 0.00 O ATOM 0 HA PRO B 10 4.837 7.934 7.535 1.00 0.00 H new ATOM 0 HB2 PRO B 10 3.599 8.523 9.901 1.00 0.00 H new ATOM 0 HB3 PRO B 10 3.224 9.490 8.488 1.00 0.00 H new ATOM 0 HG2 PRO B 10 1.636 7.273 9.742 1.00 0.00 H new ATOM 0 HG3 PRO B 10 1.069 8.762 9.013 1.00 0.00 H new ATOM 0 HD2 PRO B 10 1.092 6.270 7.735 1.00 0.00 H new ATOM 0 HD3 PRO B 10 0.961 7.810 6.910 1.00 0.00 H new