USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 288 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 9 THR OG1 : rot 71:sc= 0.594! USER MOD Set 1.2: A 23 ASN :FLIP amide:sc= 0.412 F(o=-0.99,f=1) USER MOD Set 2.1: A 22 ASN : amide:sc= -1.75! C(o=-2.6!,f=-15!) USER MOD Set 2.2: A 25 THR OG1 : rot -41:sc= -0.865 USER MOD Single : A 1 GLY N :NH3+ 140:sc= 0.041 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 74:sc= 0.00166 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 169:sc= -0.0263 (180deg=-0.231) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0653 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= -0.073 USER MOD Single : A 20 TYR OH : rot 169:sc= -1.36 USER MOD Single : A 21 TYR OH : rot 0:sc= -2.51! USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 GLN : amide:sc= -0.518 K(o=-0.52,f=-1.9) USER MOD Single : A 37 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.00941) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.471 -3.088 -14.657 1.00 0.00 N ATOM 2 CA GLY A 1 -3.421 -2.533 -13.651 1.00 0.00 C ATOM 3 C GLY A 1 -4.618 -3.457 -13.477 1.00 0.00 C ATOM 4 O GLY A 1 -5.028 -4.145 -14.413 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.103 -2.317 -15.250 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.681 -3.555 -14.168 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.965 -3.780 -15.256 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.913 -2.404 -12.695 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.759 -1.547 -13.968 1.00 0.00 H new ATOM 10 N ALA A 2 -5.178 -3.470 -12.272 1.00 0.00 N ATOM 11 CA ALA A 2 -6.332 -4.311 -11.969 1.00 0.00 C ATOM 12 C ALA A 2 -6.788 -4.082 -10.533 1.00 0.00 C ATOM 13 O ALA A 2 -5.976 -4.073 -9.608 1.00 0.00 O ATOM 14 CB ALA A 2 -5.975 -5.780 -12.174 1.00 0.00 C ATOM 0 H ALA A 2 -4.851 -2.907 -11.487 1.00 0.00 H new ATOM 0 HA ALA A 2 -7.146 -4.045 -12.643 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -6.842 -6.400 -11.946 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -5.676 -5.941 -13.210 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -5.151 -6.050 -11.513 1.00 0.00 H new ATOM 20 N THR A 3 -8.092 -3.895 -10.354 1.00 0.00 N ATOM 21 CA THR A 3 -8.655 -3.663 -9.028 1.00 0.00 C ATOM 22 C THR A 3 -9.739 -4.690 -8.724 1.00 0.00 C ATOM 23 O THR A 3 -10.863 -4.336 -8.367 1.00 0.00 O ATOM 24 CB THR A 3 -9.231 -2.251 -8.948 1.00 0.00 C ATOM 25 OG1 THR A 3 -8.815 -1.491 -10.072 1.00 0.00 O ATOM 26 CG2 THR A 3 -8.790 -1.558 -7.661 1.00 0.00 C ATOM 0 H THR A 3 -8.778 -3.900 -11.109 1.00 0.00 H new ATOM 0 HA THR A 3 -7.862 -3.766 -8.287 1.00 0.00 H new ATOM 0 HB THR A 3 -10.319 -2.324 -8.946 1.00 0.00 H new ATOM 0 HG1 THR A 3 -9.190 -0.588 -10.013 1.00 0.00 H new ATOM 0 HG21 THR A 3 -9.212 -0.554 -7.626 1.00 0.00 H new ATOM 0 HG22 THR A 3 -9.140 -2.129 -6.802 1.00 0.00 H new ATOM 0 HG23 THR A 3 -7.702 -1.495 -7.636 1.00 0.00 H new ATOM 34 N ALA A 4 -9.394 -5.966 -8.861 1.00 0.00 N ATOM 35 CA ALA A 4 -10.338 -7.047 -8.596 1.00 0.00 C ATOM 36 C ALA A 4 -9.929 -7.809 -7.344 1.00 0.00 C ATOM 37 O ALA A 4 -9.831 -9.037 -7.352 1.00 0.00 O ATOM 38 CB ALA A 4 -10.401 -7.996 -9.790 1.00 0.00 C ATOM 0 H ALA A 4 -8.468 -6.277 -9.154 1.00 0.00 H new ATOM 0 HA ALA A 4 -11.326 -6.616 -8.437 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -11.109 -8.798 -9.580 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.726 -7.447 -10.674 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -9.413 -8.421 -9.969 1.00 0.00 H new ATOM 44 N VAL A 5 -9.689 -7.069 -6.268 1.00 0.00 N ATOM 45 CA VAL A 5 -9.285 -7.651 -4.994 1.00 0.00 C ATOM 46 C VAL A 5 -8.182 -8.680 -5.193 1.00 0.00 C ATOM 47 O VAL A 5 -8.437 -9.884 -5.239 1.00 0.00 O ATOM 48 CB VAL A 5 -10.484 -8.294 -4.305 1.00 0.00 C ATOM 49 CG1 VAL A 5 -10.151 -8.627 -2.854 1.00 0.00 C ATOM 50 CG2 VAL A 5 -11.701 -7.376 -4.376 1.00 0.00 C ATOM 0 H VAL A 5 -9.769 -6.052 -6.254 1.00 0.00 H new ATOM 0 HA VAL A 5 -8.898 -6.852 -4.362 1.00 0.00 H new ATOM 0 HB VAL A 5 -10.722 -9.221 -4.827 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -11.018 -9.085 -2.378 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -9.311 -9.321 -2.824 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -9.886 -7.713 -2.323 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -12.546 -7.853 -3.879 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -11.474 -6.432 -3.881 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -11.954 -7.187 -5.419 1.00 0.00 H new ATOM 60 N SER A 6 -6.952 -8.192 -5.309 1.00 0.00 N ATOM 61 CA SER A 6 -5.784 -9.053 -5.504 1.00 0.00 C ATOM 62 C SER A 6 -4.581 -8.220 -5.926 1.00 0.00 C ATOM 63 O SER A 6 -4.626 -6.992 -5.899 1.00 0.00 O ATOM 64 CB SER A 6 -6.074 -10.115 -6.565 1.00 0.00 C ATOM 65 OG SER A 6 -5.993 -11.416 -6.003 1.00 0.00 O ATOM 0 H SER A 6 -6.734 -7.196 -5.271 1.00 0.00 H new ATOM 0 HA SER A 6 -5.561 -9.550 -4.560 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.067 -9.955 -6.985 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.362 -10.022 -7.385 1.00 0.00 H new ATOM 0 HG SER A 6 -6.781 -11.581 -5.445 1.00 0.00 H new ATOM 71 N GLU A 7 -3.508 -8.897 -6.319 1.00 0.00 N ATOM 72 CA GLU A 7 -2.290 -8.224 -6.751 1.00 0.00 C ATOM 73 C GLU A 7 -1.674 -7.422 -5.607 1.00 0.00 C ATOM 74 O GLU A 7 -0.853 -6.534 -5.836 1.00 0.00 O ATOM 75 CB GLU A 7 -2.593 -7.303 -7.928 1.00 0.00 C ATOM 76 CG GLU A 7 -2.305 -7.993 -9.259 1.00 0.00 C ATOM 77 CD GLU A 7 -3.286 -7.518 -10.323 1.00 0.00 C ATOM 78 OE1 GLU A 7 -3.030 -6.464 -10.942 1.00 0.00 O ATOM 79 OE2 GLU A 7 -4.310 -8.200 -10.537 1.00 0.00 O ATOM 0 H GLU A 7 -3.458 -9.915 -6.347 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.572 -8.983 -7.062 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.638 -6.997 -7.893 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.992 -6.397 -7.848 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.284 -7.779 -9.574 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.382 -9.074 -9.140 1.00 0.00 H new ATOM 86 N TRP A 8 -2.074 -7.736 -4.377 1.00 0.00 N ATOM 87 CA TRP A 8 -1.561 -7.037 -3.204 1.00 0.00 C ATOM 88 C TRP A 8 -1.245 -8.022 -2.086 1.00 0.00 C ATOM 89 O TRP A 8 -2.083 -8.848 -1.722 1.00 0.00 O ATOM 90 CB TRP A 8 -2.593 -6.033 -2.718 1.00 0.00 C ATOM 91 CG TRP A 8 -2.607 -4.784 -3.539 1.00 0.00 C ATOM 92 CD1 TRP A 8 -3.479 -4.469 -4.538 1.00 0.00 C ATOM 93 CD2 TRP A 8 -1.693 -3.679 -3.431 1.00 0.00 C ATOM 94 NE1 TRP A 8 -3.157 -3.234 -5.031 1.00 0.00 N ATOM 95 CE2 TRP A 8 -2.074 -2.725 -4.380 1.00 0.00 C ATOM 96 CE3 TRP A 8 -0.595 -3.406 -2.619 1.00 0.00 C ATOM 97 CZ2 TRP A 8 -1.394 -1.528 -4.534 1.00 0.00 C ATOM 98 CZ3 TRP A 8 0.093 -2.214 -2.766 1.00 0.00 C ATOM 99 CH2 TRP A 8 -0.303 -1.280 -3.715 1.00 0.00 C ATOM 0 H TRP A 8 -2.751 -8.470 -4.168 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.643 -6.519 -3.482 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -3.581 -6.492 -2.743 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.386 -5.778 -1.679 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.291 -5.092 -4.884 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -3.659 -2.760 -5.782 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.281 -4.124 -1.875 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.706 -0.806 -5.274 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 0.946 -2.008 -2.137 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.243 -0.354 -3.816 1.00 0.00 H new ATOM 110 N THR A 9 -0.040 -7.925 -1.533 1.00 0.00 N ATOM 111 CA THR A 9 0.373 -8.800 -0.444 1.00 0.00 C ATOM 112 C THR A 9 0.442 -8.006 0.855 1.00 0.00 C ATOM 113 O THR A 9 0.268 -6.788 0.851 1.00 0.00 O ATOM 114 CB THR A 9 1.734 -9.414 -0.755 1.00 0.00 C ATOM 115 OG1 THR A 9 2.039 -9.242 -2.130 1.00 0.00 O ATOM 116 CG2 THR A 9 1.754 -10.898 -0.397 1.00 0.00 C ATOM 0 H THR A 9 0.667 -7.249 -1.822 1.00 0.00 H new ATOM 0 HA THR A 9 -0.357 -9.602 -0.333 1.00 0.00 H new ATOM 0 HB THR A 9 2.487 -8.906 -0.153 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.230 -8.297 -2.307 1.00 0.00 H new ATOM 0 HG21 THR A 9 2.735 -11.315 -0.627 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.549 -11.018 0.667 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.992 -11.422 -0.975 1.00 0.00 H new ATOM 124 N GLU A 10 0.694 -8.695 1.963 1.00 0.00 N ATOM 125 CA GLU A 10 0.781 -8.038 3.266 1.00 0.00 C ATOM 126 C GLU A 10 2.130 -8.325 3.911 1.00 0.00 C ATOM 127 O GLU A 10 2.764 -9.339 3.620 1.00 0.00 O ATOM 128 CB GLU A 10 -0.348 -8.515 4.181 1.00 0.00 C ATOM 129 CG GLU A 10 -1.656 -8.702 3.414 1.00 0.00 C ATOM 130 CD GLU A 10 -2.841 -8.629 4.367 1.00 0.00 C ATOM 131 OE1 GLU A 10 -2.632 -8.303 5.555 1.00 0.00 O ATOM 132 OE2 GLU A 10 -3.979 -8.896 3.924 1.00 0.00 O ATOM 0 H GLU A 10 0.841 -9.704 1.987 1.00 0.00 H new ATOM 0 HA GLU A 10 0.681 -6.963 3.118 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.063 -9.457 4.650 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.497 -7.792 4.983 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.749 -7.933 2.647 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.651 -9.664 2.902 1.00 0.00 H new ATOM 139 N TYR A 11 2.568 -7.424 4.783 1.00 0.00 N ATOM 140 CA TYR A 11 3.847 -7.578 5.465 1.00 0.00 C ATOM 141 C TYR A 11 3.813 -6.900 6.830 1.00 0.00 C ATOM 142 O TYR A 11 3.188 -5.853 6.999 1.00 0.00 O ATOM 143 CB TYR A 11 4.954 -6.975 4.612 1.00 0.00 C ATOM 144 CG TYR A 11 5.432 -7.919 3.543 1.00 0.00 C ATOM 145 CD1 TYR A 11 4.741 -8.020 2.349 1.00 0.00 C ATOM 146 CD2 TYR A 11 6.556 -8.696 3.757 1.00 0.00 C ATOM 147 CE1 TYR A 11 5.173 -8.894 1.368 1.00 0.00 C ATOM 148 CE2 TYR A 11 6.988 -9.571 2.776 1.00 0.00 C ATOM 149 CZ TYR A 11 6.296 -9.667 1.587 1.00 0.00 C ATOM 150 OH TYR A 11 6.726 -10.536 0.612 1.00 0.00 O ATOM 0 H TYR A 11 2.056 -6.579 5.034 1.00 0.00 H new ATOM 0 HA TYR A 11 4.041 -8.640 5.614 1.00 0.00 H new ATOM 0 HB2 TYR A 11 4.592 -6.058 4.148 1.00 0.00 H new ATOM 0 HB3 TYR A 11 5.793 -6.700 5.251 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.862 -7.415 2.182 1.00 0.00 H new ATOM 0 HD2 TYR A 11 7.096 -8.620 4.689 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.635 -8.972 0.435 1.00 0.00 H new ATOM 0 HE2 TYR A 11 7.866 -10.178 2.941 1.00 0.00 H new ATOM 0 HH TYR A 11 7.529 -11.004 0.922 1.00 0.00 H new ATOM 160 N LYS A 12 4.494 -7.502 7.801 1.00 0.00 N ATOM 161 CA LYS A 12 4.548 -6.958 9.153 1.00 0.00 C ATOM 162 C LYS A 12 5.941 -6.410 9.437 1.00 0.00 C ATOM 163 O LYS A 12 6.941 -7.106 9.262 1.00 0.00 O ATOM 164 CB LYS A 12 4.199 -8.049 10.170 1.00 0.00 C ATOM 165 CG LYS A 12 4.324 -7.530 11.600 1.00 0.00 C ATOM 166 CD LYS A 12 5.700 -7.845 12.174 1.00 0.00 C ATOM 167 CE LYS A 12 5.679 -9.142 12.979 1.00 0.00 C ATOM 168 NZ LYS A 12 5.766 -10.333 12.087 1.00 0.00 N ATOM 0 H LYS A 12 5.017 -8.369 7.675 1.00 0.00 H new ATOM 0 HA LYS A 12 3.823 -6.148 9.239 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.182 -8.401 9.995 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.860 -8.904 10.031 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.157 -6.453 11.616 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.553 -7.982 12.224 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.424 -7.929 11.364 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.028 -7.024 12.811 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.512 -9.150 13.682 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.763 -9.192 13.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.937 -11.184 12.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.874 -10.441 11.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.548 -10.206 11.414 1.00 0.00 H new ATOM 182 N THR A 13 6.001 -5.154 9.869 1.00 0.00 N ATOM 183 CA THR A 13 7.273 -4.505 10.170 1.00 0.00 C ATOM 184 C THR A 13 7.618 -4.658 11.644 1.00 0.00 C ATOM 185 O THR A 13 6.743 -4.881 12.479 1.00 0.00 O ATOM 186 CB THR A 13 7.193 -3.025 9.817 1.00 0.00 C ATOM 187 OG1 THR A 13 5.860 -2.561 9.971 1.00 0.00 O ATOM 188 CG2 THR A 13 7.669 -2.782 8.390 1.00 0.00 C ATOM 0 H THR A 13 5.182 -4.564 10.019 1.00 0.00 H new ATOM 0 HA THR A 13 8.053 -4.982 9.576 1.00 0.00 H new ATOM 0 HB THR A 13 7.845 -2.474 10.495 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.817 -1.609 9.744 1.00 0.00 H new ATOM 0 HG21 THR A 13 7.603 -1.718 8.161 1.00 0.00 H new ATOM 0 HG22 THR A 13 8.703 -3.111 8.290 1.00 0.00 H new ATOM 0 HG23 THR A 13 7.042 -3.342 7.697 1.00 0.00 H new ATOM 196 N ALA A 14 8.903 -4.520 11.958 1.00 0.00 N ATOM 197 CA ALA A 14 9.370 -4.628 13.334 1.00 0.00 C ATOM 198 C ALA A 14 8.580 -3.677 14.224 1.00 0.00 C ATOM 199 O ALA A 14 8.390 -3.935 15.412 1.00 0.00 O ATOM 200 CB ALA A 14 10.855 -4.291 13.405 1.00 0.00 C ATOM 0 H ALA A 14 9.639 -4.333 11.277 1.00 0.00 H new ATOM 0 HA ALA A 14 9.220 -5.650 13.682 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.198 -4.374 14.436 1.00 0.00 H new ATOM 0 HB2 ALA A 14 11.416 -4.985 12.779 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.014 -3.273 13.050 1.00 0.00 H new ATOM 206 N ASP A 15 8.118 -2.580 13.633 1.00 0.00 N ATOM 207 CA ASP A 15 7.339 -1.583 14.360 1.00 0.00 C ATOM 208 C ASP A 15 6.015 -2.191 14.816 1.00 0.00 C ATOM 209 O ASP A 15 5.456 -1.792 15.837 1.00 0.00 O ATOM 210 CB ASP A 15 7.089 -0.367 13.463 1.00 0.00 C ATOM 211 CG ASP A 15 6.129 0.614 14.131 1.00 0.00 C ATOM 212 OD1 ASP A 15 6.219 0.790 15.364 1.00 0.00 O ATOM 213 OD2 ASP A 15 5.290 1.204 13.418 1.00 0.00 O ATOM 0 H ASP A 15 8.270 -2.358 12.649 1.00 0.00 H new ATOM 0 HA ASP A 15 7.896 -1.261 15.240 1.00 0.00 H new ATOM 0 HB2 ASP A 15 8.034 0.132 13.248 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.676 -0.693 12.508 1.00 0.00 H new ATOM 218 N GLY A 16 5.525 -3.161 14.053 1.00 0.00 N ATOM 219 CA GLY A 16 4.268 -3.829 14.373 1.00 0.00 C ATOM 220 C GLY A 16 3.135 -3.292 13.509 1.00 0.00 C ATOM 221 O GLY A 16 1.978 -3.267 13.929 1.00 0.00 O ATOM 0 H GLY A 16 5.980 -3.503 13.207 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.372 -4.903 14.218 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.030 -3.681 15.426 1.00 0.00 H new ATOM 225 N LYS A 17 3.474 -2.871 12.296 1.00 0.00 N ATOM 226 CA LYS A 17 2.482 -2.340 11.365 1.00 0.00 C ATOM 227 C LYS A 17 2.328 -3.277 10.178 1.00 0.00 C ATOM 228 O LYS A 17 3.301 -3.865 9.709 1.00 0.00 O ATOM 229 CB LYS A 17 2.887 -0.948 10.881 1.00 0.00 C ATOM 230 CG LYS A 17 1.872 0.101 11.325 1.00 0.00 C ATOM 231 CD LYS A 17 1.173 0.748 10.128 1.00 0.00 C ATOM 232 CE LYS A 17 -0.192 0.111 9.868 1.00 0.00 C ATOM 233 NZ LYS A 17 -1.259 0.765 10.677 1.00 0.00 N ATOM 0 H LYS A 17 4.427 -2.886 11.933 1.00 0.00 H new ATOM 0 HA LYS A 17 1.528 -2.262 11.886 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.872 -0.695 11.273 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.966 -0.946 9.794 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.129 -0.362 11.974 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.375 0.869 11.913 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.049 1.815 10.310 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.798 0.647 9.241 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.436 0.190 8.809 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.151 -0.952 10.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -2.173 0.310 10.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.037 0.668 11.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -1.313 1.774 10.430 1.00 0.00 H new ATOM 247 N THR A 18 1.099 -3.412 9.696 1.00 0.00 N ATOM 248 CA THR A 18 0.817 -4.281 8.562 1.00 0.00 C ATOM 249 C THR A 18 0.644 -3.459 7.292 1.00 0.00 C ATOM 250 O THR A 18 -0.390 -2.823 7.088 1.00 0.00 O ATOM 251 CB THR A 18 -0.447 -5.094 8.828 1.00 0.00 C ATOM 252 OG1 THR A 18 -0.512 -5.455 10.198 1.00 0.00 O ATOM 253 CG2 THR A 18 -0.482 -6.344 7.954 1.00 0.00 C ATOM 0 H THR A 18 0.282 -2.931 10.073 1.00 0.00 H new ATOM 0 HA THR A 18 1.659 -4.960 8.428 1.00 0.00 H new ATOM 0 HB THR A 18 -1.311 -4.478 8.579 1.00 0.00 H new ATOM 0 HG1 THR A 18 -1.327 -5.975 10.361 1.00 0.00 H new ATOM 0 HG21 THR A 18 -1.392 -6.907 8.161 1.00 0.00 H new ATOM 0 HG22 THR A 18 -0.466 -6.054 6.903 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.387 -6.965 8.172 1.00 0.00 H new ATOM 261 N TYR A 19 1.656 -3.492 6.430 1.00 0.00 N ATOM 262 CA TYR A 19 1.603 -2.763 5.168 1.00 0.00 C ATOM 263 C TYR A 19 1.340 -3.735 4.035 1.00 0.00 C ATOM 264 O TYR A 19 1.202 -4.938 4.264 1.00 0.00 O ATOM 265 CB TYR A 19 2.893 -1.980 4.919 1.00 0.00 C ATOM 266 CG TYR A 19 4.140 -2.827 4.935 1.00 0.00 C ATOM 267 CD1 TYR A 19 4.658 -3.281 6.135 1.00 0.00 C ATOM 268 CD2 TYR A 19 4.776 -3.143 3.749 1.00 0.00 C ATOM 269 CE1 TYR A 19 5.807 -4.051 6.148 1.00 0.00 C ATOM 270 CE2 TYR A 19 5.926 -3.914 3.760 1.00 0.00 C ATOM 271 CZ TYR A 19 6.437 -4.364 4.960 1.00 0.00 C ATOM 272 OH TYR A 19 7.580 -5.129 4.973 1.00 0.00 O ATOM 0 H TYR A 19 2.519 -4.014 6.582 1.00 0.00 H new ATOM 0 HA TYR A 19 0.790 -2.039 5.220 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.820 -1.478 3.954 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.985 -1.202 5.677 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.164 -3.034 7.063 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.375 -2.788 2.811 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.210 -4.406 7.085 1.00 0.00 H new ATOM 0 HE2 TYR A 19 6.421 -4.162 2.833 1.00 0.00 H new ATOM 0 HH TYR A 19 7.897 -5.259 4.055 1.00 0.00 H new ATOM 282 N TYR A 20 1.251 -3.225 2.816 1.00 0.00 N ATOM 283 CA TYR A 20 0.979 -4.085 1.669 1.00 0.00 C ATOM 284 C TYR A 20 2.024 -3.898 0.579 1.00 0.00 C ATOM 285 O TYR A 20 2.744 -2.901 0.560 1.00 0.00 O ATOM 286 CB TYR A 20 -0.418 -3.800 1.138 1.00 0.00 C ATOM 287 CG TYR A 20 -1.451 -3.851 2.231 1.00 0.00 C ATOM 288 CD1 TYR A 20 -1.852 -5.072 2.745 1.00 0.00 C ATOM 289 CD2 TYR A 20 -1.984 -2.682 2.736 1.00 0.00 C ATOM 290 CE1 TYR A 20 -2.787 -5.122 3.763 1.00 0.00 C ATOM 291 CE2 TYR A 20 -2.922 -2.729 3.752 1.00 0.00 C ATOM 292 CZ TYR A 20 -3.320 -3.950 4.262 1.00 0.00 C ATOM 293 OH TYR A 20 -4.249 -3.998 5.275 1.00 0.00 O ATOM 0 H TYR A 20 1.361 -2.235 2.595 1.00 0.00 H new ATOM 0 HA TYR A 20 1.031 -5.125 1.992 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.435 -2.817 0.667 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.669 -4.527 0.366 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.434 -5.987 2.351 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.668 -1.729 2.337 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.099 -6.074 4.166 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.342 -1.815 4.145 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.392 -3.096 5.631 1.00 0.00 H new ATOM 303 N TYR A 21 2.111 -4.875 -0.323 1.00 0.00 N ATOM 304 CA TYR A 21 3.081 -4.826 -1.409 1.00 0.00 C ATOM 305 C TYR A 21 2.476 -5.366 -2.695 1.00 0.00 C ATOM 306 O TYR A 21 2.202 -6.561 -2.808 1.00 0.00 O ATOM 307 CB TYR A 21 4.324 -5.645 -1.024 1.00 0.00 C ATOM 308 CG TYR A 21 5.229 -5.994 -2.194 1.00 0.00 C ATOM 309 CD1 TYR A 21 4.934 -7.085 -2.999 1.00 0.00 C ATOM 310 CD2 TYR A 21 6.351 -5.228 -2.460 1.00 0.00 C ATOM 311 CE1 TYR A 21 5.760 -7.408 -4.061 1.00 0.00 C ATOM 312 CE2 TYR A 21 7.175 -5.554 -3.525 1.00 0.00 C ATOM 313 CZ TYR A 21 6.876 -6.641 -4.319 1.00 0.00 C ATOM 314 OH TYR A 21 7.698 -6.963 -5.375 1.00 0.00 O ATOM 0 H TYR A 21 1.521 -5.707 -0.321 1.00 0.00 H new ATOM 0 HA TYR A 21 3.368 -3.788 -1.578 1.00 0.00 H new ATOM 0 HB2 TYR A 21 4.901 -5.084 -0.288 1.00 0.00 H new ATOM 0 HB3 TYR A 21 4.002 -6.567 -0.541 1.00 0.00 H new ATOM 0 HD1 TYR A 21 4.058 -7.683 -2.796 1.00 0.00 H new ATOM 0 HD2 TYR A 21 6.584 -4.377 -1.838 1.00 0.00 H new ATOM 0 HE1 TYR A 21 5.531 -8.259 -4.686 1.00 0.00 H new ATOM 0 HE2 TYR A 21 8.051 -4.957 -3.733 1.00 0.00 H new ATOM 0 HH TYR A 21 7.348 -7.756 -5.832 1.00 0.00 H new ATOM 324 N ASN A 22 2.307 -4.493 -3.677 1.00 0.00 N ATOM 325 CA ASN A 22 1.784 -4.911 -4.964 1.00 0.00 C ATOM 326 C ASN A 22 2.884 -5.678 -5.676 1.00 0.00 C ATOM 327 O ASN A 22 3.982 -5.160 -5.849 1.00 0.00 O ATOM 328 CB ASN A 22 1.353 -3.704 -5.791 1.00 0.00 C ATOM 329 CG ASN A 22 0.698 -4.165 -7.085 1.00 0.00 C ATOM 330 OD1 ASN A 22 1.379 -4.557 -8.031 1.00 0.00 O ATOM 331 ND2 ASN A 22 -0.629 -4.121 -7.127 1.00 0.00 N ATOM 0 H ASN A 22 2.523 -3.499 -3.606 1.00 0.00 H new ATOM 0 HA ASN A 22 0.905 -5.540 -4.828 1.00 0.00 H new ATOM 0 HB2 ASN A 22 0.656 -3.092 -5.219 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.217 -3.079 -6.014 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -1.123 -4.420 -7.968 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.154 -3.788 -6.318 1.00 0.00 H new ATOM 338 N ASN A 23 2.604 -6.920 -6.045 1.00 0.00 N ATOM 339 CA ASN A 23 3.598 -7.766 -6.700 1.00 0.00 C ATOM 340 C ASN A 23 3.736 -7.409 -8.167 1.00 0.00 C ATOM 341 O ASN A 23 4.810 -7.018 -8.624 1.00 0.00 O ATOM 342 CB ASN A 23 3.228 -9.246 -6.587 1.00 0.00 C ATOM 343 CG ASN A 23 2.454 -9.534 -5.307 1.00 0.00 C ATOM 344 OD1 ASN A 23 1.139 -9.387 -5.378 1.00 0.00 O flip ATOM 345 ND2 ASN A 23 3.034 -9.880 -4.279 1.00 0.00 N flip ATOM 0 H ASN A 23 1.698 -7.366 -5.903 1.00 0.00 H new ATOM 0 HA ASN A 23 4.547 -7.592 -6.192 1.00 0.00 H new ATOM 0 HB2 ASN A 23 2.629 -9.539 -7.449 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.134 -9.851 -6.609 1.00 0.00 H new ATOM 0 HD21 ASN A 23 4.049 -9.979 -4.275 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.500 -10.068 -3.431 1.00 0.00 H new ATOM 352 N ARG A 24 2.645 -7.564 -8.909 1.00 0.00 N ATOM 353 CA ARG A 24 2.633 -7.277 -10.340 1.00 0.00 C ATOM 354 C ARG A 24 3.400 -5.992 -10.651 1.00 0.00 C ATOM 355 O ARG A 24 3.972 -5.844 -11.731 1.00 0.00 O ATOM 356 CB ARG A 24 1.197 -7.153 -10.838 1.00 0.00 C ATOM 357 CG ARG A 24 0.770 -8.394 -11.615 1.00 0.00 C ATOM 358 CD ARG A 24 0.587 -9.592 -10.689 1.00 0.00 C ATOM 359 NE ARG A 24 1.556 -10.635 -11.011 1.00 0.00 N ATOM 360 CZ ARG A 24 2.182 -11.324 -10.063 1.00 0.00 C ATOM 361 NH1 ARG A 24 1.641 -11.442 -8.859 1.00 0.00 N ATOM 362 NH2 ARG A 24 3.352 -11.895 -10.318 1.00 0.00 N ATOM 0 H ARG A 24 1.751 -7.889 -8.540 1.00 0.00 H new ATOM 0 HA ARG A 24 3.125 -8.103 -10.853 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.528 -7.004 -9.991 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.106 -6.273 -11.475 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.163 -8.193 -12.142 1.00 0.00 H new ATOM 0 HG3 ARG A 24 1.519 -8.628 -12.372 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.709 -9.280 -9.652 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -0.425 -9.984 -10.787 1.00 0.00 H new ATOM 0 HE ARG A 24 1.758 -10.840 -11.990 1.00 0.00 H new ATOM 0 HH11 ARG A 24 0.742 -11.003 -8.659 1.00 0.00 H new ATOM 0 HH12 ARG A 24 2.123 -11.971 -8.133 1.00 0.00 H new ATOM 0 HH21 ARG A 24 3.772 -11.805 -11.243 1.00 0.00 H new ATOM 0 HH22 ARG A 24 3.831 -12.424 -9.589 1.00 0.00 H new ATOM 376 N THR A 25 3.396 -5.066 -9.700 1.00 0.00 N ATOM 377 CA THR A 25 4.076 -3.791 -9.864 1.00 0.00 C ATOM 378 C THR A 25 5.258 -3.666 -8.911 1.00 0.00 C ATOM 379 O THR A 25 6.144 -2.836 -9.116 1.00 0.00 O ATOM 380 CB THR A 25 3.085 -2.666 -9.605 1.00 0.00 C ATOM 381 OG1 THR A 25 2.830 -2.558 -8.212 1.00 0.00 O ATOM 382 CG2 THR A 25 1.776 -2.912 -10.357 1.00 0.00 C ATOM 0 H THR A 25 2.925 -5.177 -8.802 1.00 0.00 H new ATOM 0 HA THR A 25 4.460 -3.729 -10.882 1.00 0.00 H new ATOM 0 HB THR A 25 3.519 -1.734 -9.966 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.749 -3.454 -7.824 1.00 0.00 H new ATOM 0 HG21 THR A 25 1.082 -2.095 -10.157 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.976 -2.965 -11.427 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.336 -3.852 -10.023 1.00 0.00 H new ATOM 390 N LEU A 26 5.263 -4.480 -7.866 1.00 0.00 N ATOM 391 CA LEU A 26 6.330 -4.448 -6.874 1.00 0.00 C ATOM 392 C LEU A 26 6.330 -3.105 -6.165 1.00 0.00 C ATOM 393 O LEU A 26 7.382 -2.527 -5.893 1.00 0.00 O ATOM 394 CB LEU A 26 7.677 -4.700 -7.543 1.00 0.00 C ATOM 395 CG LEU A 26 7.703 -6.083 -8.178 1.00 0.00 C ATOM 396 CD1 LEU A 26 7.446 -5.987 -9.673 1.00 0.00 C ATOM 397 CD2 LEU A 26 9.034 -6.781 -7.901 1.00 0.00 C ATOM 0 H LEU A 26 4.538 -5.173 -7.682 1.00 0.00 H new ATOM 0 HA LEU A 26 6.160 -5.234 -6.138 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.861 -3.940 -8.303 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.477 -4.615 -6.808 1.00 0.00 H new ATOM 0 HG LEU A 26 6.908 -6.681 -7.731 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.468 -6.985 -10.111 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.469 -5.536 -9.846 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.217 -5.371 -10.136 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.031 -7.768 -8.364 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.849 -6.188 -8.316 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.173 -6.886 -6.825 1.00 0.00 H new ATOM 409 N GLU A 27 5.131 -2.611 -5.877 1.00 0.00 N ATOM 410 CA GLU A 27 4.969 -1.325 -5.204 1.00 0.00 C ATOM 411 C GLU A 27 4.429 -1.516 -3.791 1.00 0.00 C ATOM 412 O GLU A 27 3.340 -2.057 -3.601 1.00 0.00 O ATOM 413 CB GLU A 27 4.020 -0.440 -6.007 1.00 0.00 C ATOM 414 CG GLU A 27 3.911 0.956 -5.399 1.00 0.00 C ATOM 415 CD GLU A 27 3.294 1.919 -6.405 1.00 0.00 C ATOM 416 OE1 GLU A 27 3.749 1.938 -7.569 1.00 0.00 O ATOM 417 OE2 GLU A 27 2.358 2.656 -6.028 1.00 0.00 O ATOM 0 H GLU A 27 4.254 -3.082 -6.099 1.00 0.00 H new ATOM 0 HA GLU A 27 5.945 -0.845 -5.136 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.374 -0.364 -7.035 1.00 0.00 H new ATOM 0 HB3 GLU A 27 3.033 -0.901 -6.043 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.301 0.921 -4.496 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.898 1.310 -5.103 1.00 0.00 H new ATOM 424 N SER A 28 5.194 -1.057 -2.803 1.00 0.00 N ATOM 425 CA SER A 28 4.788 -1.163 -1.403 1.00 0.00 C ATOM 426 C SER A 28 4.035 0.094 -0.990 1.00 0.00 C ATOM 427 O SER A 28 4.259 1.169 -1.546 1.00 0.00 O ATOM 428 CB SER A 28 6.015 -1.352 -0.516 1.00 0.00 C ATOM 429 OG SER A 28 6.172 -2.719 -0.169 1.00 0.00 O ATOM 0 H SER A 28 6.099 -0.608 -2.946 1.00 0.00 H new ATOM 0 HA SER A 28 4.133 -2.026 -1.286 1.00 0.00 H new ATOM 0 HB2 SER A 28 6.905 -0.998 -1.036 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.914 -0.751 0.388 1.00 0.00 H new ATOM 0 HG SER A 28 6.964 -2.824 0.398 1.00 0.00 H new ATOM 435 N THR A 29 3.137 -0.039 -0.018 1.00 0.00 N ATOM 436 CA THR A 29 2.358 1.103 0.447 1.00 0.00 C ATOM 437 C THR A 29 1.872 0.898 1.877 1.00 0.00 C ATOM 438 O THR A 29 1.676 -0.234 2.330 1.00 0.00 O ATOM 439 CB THR A 29 1.163 1.333 -0.477 1.00 0.00 C ATOM 440 OG1 THR A 29 0.542 2.569 -0.164 1.00 0.00 O ATOM 441 CG2 THR A 29 0.150 0.196 -0.363 1.00 0.00 C ATOM 0 H THR A 29 2.932 -0.917 0.459 1.00 0.00 H new ATOM 0 HA THR A 29 3.006 1.979 0.430 1.00 0.00 H new ATOM 0 HB THR A 29 1.527 1.360 -1.504 1.00 0.00 H new ATOM 0 HG1 THR A 29 -0.222 2.712 -0.761 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.689 0.388 -1.032 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.626 -0.745 -0.639 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.212 0.132 0.663 1.00 0.00 H new ATOM 449 N TRP A 30 1.676 2.012 2.574 1.00 0.00 N ATOM 450 CA TRP A 30 1.204 2.004 3.949 1.00 0.00 C ATOM 451 C TRP A 30 -0.305 2.187 3.977 1.00 0.00 C ATOM 452 O TRP A 30 -0.992 1.684 4.867 1.00 0.00 O ATOM 453 CB TRP A 30 1.867 3.144 4.708 1.00 0.00 C ATOM 454 CG TRP A 30 3.322 2.898 4.956 1.00 0.00 C ATOM 455 CD1 TRP A 30 4.380 3.554 4.386 1.00 0.00 C ATOM 456 CD2 TRP A 30 3.885 1.912 5.841 1.00 0.00 C ATOM 457 NE1 TRP A 30 5.540 3.023 4.877 1.00 0.00 N ATOM 458 CE2 TRP A 30 5.277 2.024 5.762 1.00 0.00 C ATOM 459 CE3 TRP A 30 3.342 0.948 6.690 1.00 0.00 C ATOM 460 CZ2 TRP A 30 6.121 1.210 6.499 1.00 0.00 C ATOM 461 CZ3 TRP A 30 4.180 0.130 7.429 1.00 0.00 C ATOM 462 CH2 TRP A 30 5.557 0.259 7.334 1.00 0.00 C ATOM 0 H TRP A 30 1.841 2.946 2.199 1.00 0.00 H new ATOM 0 HA TRP A 30 1.457 1.052 4.415 1.00 0.00 H new ATOM 0 HB2 TRP A 30 1.749 4.069 4.143 1.00 0.00 H new ATOM 0 HB3 TRP A 30 1.358 3.286 5.661 1.00 0.00 H new ATOM 0 HD1 TRP A 30 4.310 4.358 3.668 1.00 0.00 H new ATOM 0 HE1 TRP A 30 6.476 3.334 4.615 1.00 0.00 H new ATOM 0 HE3 TRP A 30 2.270 0.840 6.771 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 7.193 1.314 6.425 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 3.757 -0.616 8.086 1.00 0.00 H new ATOM 0 HH2 TRP A 30 6.196 -0.388 7.916 1.00 0.00 H new ATOM 473 N GLU A 31 -0.811 2.923 2.993 1.00 0.00 N ATOM 474 CA GLU A 31 -2.239 3.198 2.882 1.00 0.00 C ATOM 475 C GLU A 31 -2.924 2.102 2.073 1.00 0.00 C ATOM 476 O GLU A 31 -2.727 1.986 0.865 1.00 0.00 O ATOM 477 CB GLU A 31 -2.445 4.567 2.212 1.00 0.00 C ATOM 478 CG GLU A 31 -3.914 4.823 1.873 1.00 0.00 C ATOM 479 CD GLU A 31 -4.081 6.213 1.275 1.00 0.00 C ATOM 480 OE1 GLU A 31 -3.993 7.202 2.032 1.00 0.00 O ATOM 481 OE2 GLU A 31 -4.298 6.311 0.048 1.00 0.00 O ATOM 0 H GLU A 31 -0.247 3.343 2.254 1.00 0.00 H new ATOM 0 HA GLU A 31 -2.682 3.217 3.878 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -2.083 5.353 2.875 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -1.848 4.618 1.301 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -4.269 4.071 1.168 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -4.524 4.730 2.772 1.00 0.00 H new ATOM 488 N LYS A 32 -3.738 1.305 2.757 1.00 0.00 N ATOM 489 CA LYS A 32 -4.472 0.212 2.118 1.00 0.00 C ATOM 490 C LYS A 32 -5.259 0.731 0.919 1.00 0.00 C ATOM 491 O LYS A 32 -5.866 1.800 0.984 1.00 0.00 O ATOM 492 CB LYS A 32 -5.430 -0.413 3.132 1.00 0.00 C ATOM 493 CG LYS A 32 -6.088 -1.676 2.582 1.00 0.00 C ATOM 494 CD LYS A 32 -7.394 -1.979 3.313 1.00 0.00 C ATOM 495 CE LYS A 32 -7.155 -2.869 4.528 1.00 0.00 C ATOM 496 NZ LYS A 32 -7.369 -2.119 5.799 1.00 0.00 N ATOM 0 H LYS A 32 -3.908 1.394 3.759 1.00 0.00 H new ATOM 0 HA LYS A 32 -3.762 -0.539 1.771 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.887 -0.654 4.046 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -6.199 0.311 3.400 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -6.284 -1.553 1.517 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -5.406 -2.520 2.685 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -7.861 -1.046 3.629 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.089 -2.469 2.632 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -7.827 -3.726 4.491 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -6.138 -3.260 4.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -7.199 -2.751 6.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -6.710 -1.315 5.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.347 -1.767 5.834 1.00 0.00 H new ATOM 510 N PRO A 33 -5.268 -0.023 -0.197 1.00 0.00 N ATOM 511 CA PRO A 33 -5.996 0.363 -1.406 1.00 0.00 C ATOM 512 C PRO A 33 -7.462 -0.045 -1.327 1.00 0.00 C ATOM 513 O PRO A 33 -7.809 -0.995 -0.625 1.00 0.00 O ATOM 514 CB PRO A 33 -5.265 -0.374 -2.521 1.00 0.00 C ATOM 515 CG PRO A 33 -4.594 -1.547 -1.870 1.00 0.00 C ATOM 516 CD PRO A 33 -4.582 -1.312 -0.373 1.00 0.00 C ATOM 0 HA PRO A 33 -6.012 1.442 -1.561 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -5.961 -0.702 -3.294 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -4.534 0.275 -3.004 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -5.126 -2.469 -2.106 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -3.577 -1.660 -2.246 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -5.098 -2.112 0.158 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -3.564 -1.276 0.015 1.00 0.00 H new ATOM 524 N GLN A 34 -8.325 0.682 -2.030 1.00 0.00 N ATOM 525 CA GLN A 34 -9.761 0.399 -2.015 1.00 0.00 C ATOM 526 C GLN A 34 -10.079 -0.921 -2.711 1.00 0.00 C ATOM 527 O GLN A 34 -10.836 -0.950 -3.682 1.00 0.00 O ATOM 528 CB GLN A 34 -10.518 1.535 -2.695 1.00 0.00 C ATOM 529 CG GLN A 34 -10.856 2.648 -1.695 1.00 0.00 C ATOM 530 CD GLN A 34 -11.758 2.104 -0.594 1.00 0.00 C ATOM 531 OE1 GLN A 34 -12.399 1.065 -0.757 1.00 0.00 O ATOM 532 NE2 GLN A 34 -11.807 2.806 0.533 1.00 0.00 N ATOM 0 H GLN A 34 -8.058 1.472 -2.618 1.00 0.00 H new ATOM 0 HA GLN A 34 -10.076 0.316 -0.975 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -9.916 1.942 -3.508 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -11.436 1.150 -3.140 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -9.940 3.049 -1.261 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -11.352 3.471 -2.209 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -11.259 3.661 0.625 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -12.392 2.489 1.306 1.00 0.00 H new ATOM 541 N GLU A 35 -9.511 -2.015 -2.206 1.00 0.00 N ATOM 542 CA GLU A 35 -9.748 -3.337 -2.779 1.00 0.00 C ATOM 543 C GLU A 35 -9.020 -4.421 -1.978 1.00 0.00 C ATOM 544 O GLU A 35 -8.591 -5.431 -2.535 1.00 0.00 O ATOM 545 CB GLU A 35 -9.310 -3.332 -4.249 1.00 0.00 C ATOM 546 CG GLU A 35 -7.829 -3.682 -4.430 1.00 0.00 C ATOM 547 CD GLU A 35 -7.207 -2.805 -5.509 1.00 0.00 C ATOM 548 OE1 GLU A 35 -7.263 -1.566 -5.374 1.00 0.00 O ATOM 549 OE2 GLU A 35 -6.663 -3.361 -6.487 1.00 0.00 O ATOM 0 H GLU A 35 -8.884 -2.011 -1.402 1.00 0.00 H new ATOM 0 HA GLU A 35 -10.812 -3.569 -2.729 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -9.918 -4.045 -4.807 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -9.501 -2.348 -4.677 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -7.298 -3.544 -3.488 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -7.727 -4.733 -4.702 1.00 0.00 H new ATOM 556 N LEU A 36 -8.881 -4.201 -0.675 1.00 0.00 N ATOM 557 CA LEU A 36 -8.202 -5.156 0.192 1.00 0.00 C ATOM 558 C LEU A 36 -8.731 -5.048 1.616 1.00 0.00 C ATOM 559 O LEU A 36 -7.960 -4.966 2.572 1.00 0.00 O ATOM 560 CB LEU A 36 -6.701 -4.889 0.173 1.00 0.00 C ATOM 561 CG LEU A 36 -5.927 -6.032 0.819 1.00 0.00 C ATOM 562 CD1 LEU A 36 -6.159 -7.335 0.056 1.00 0.00 C ATOM 563 CD2 LEU A 36 -4.440 -5.701 0.874 1.00 0.00 C ATOM 0 H LEU A 36 -9.229 -3.370 -0.197 1.00 0.00 H new ATOM 0 HA LEU A 36 -8.394 -6.164 -0.175 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -6.366 -4.756 -0.856 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.488 -3.959 0.700 1.00 0.00 H new ATOM 0 HG LEU A 36 -6.290 -6.163 1.838 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -5.599 -8.140 0.532 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -7.222 -7.578 0.065 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.823 -7.218 -0.974 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -3.900 -6.527 1.338 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -4.064 -5.545 -0.137 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.290 -4.795 1.461 1.00 0.00 H new ATOM 575 N LYS A 37 -10.054 -5.048 1.751 1.00 0.00 N ATOM 576 CA LYS A 37 -10.692 -4.948 3.060 1.00 0.00 C ATOM 577 C LYS A 37 -11.422 -6.243 3.394 1.00 0.00 C ATOM 578 O LYS A 37 -12.175 -6.262 4.391 1.00 0.00 O ATOM 579 CB LYS A 37 -11.675 -3.782 3.072 1.00 0.00 C ATOM 580 CG LYS A 37 -10.992 -2.476 2.674 1.00 0.00 C ATOM 581 CD LYS A 37 -10.777 -1.575 3.886 1.00 0.00 C ATOM 582 CE LYS A 37 -11.914 -0.567 4.034 1.00 0.00 C ATOM 583 NZ LYS A 37 -11.780 0.549 3.057 1.00 0.00 N ATOM 584 OXT LYS A 37 -11.239 -7.236 2.659 1.00 0.00 O ATOM 0 H LYS A 37 -10.706 -5.116 0.969 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.922 -4.775 3.812 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.496 -3.989 2.386 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -12.109 -3.680 4.067 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -10.033 -2.693 2.204 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.600 -1.956 1.934 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.708 -2.184 4.787 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.829 -1.046 3.785 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -12.870 -1.070 3.886 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.918 -0.167 5.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -12.496 1.275 3.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -10.831 0.967 3.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.919 0.185 2.093 1.00 0.00 H new TER 598 LYS A 37