USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=14 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 64:sc= 0.141! USER MOD Set 1.2: A 23 ASN :FLIP amide:sc= -0.0342 F(o=-0.66,f=0.11) USER MOD Set 2.1: A 22 ASN : amide:sc= 0.00387 K(o=-0.23,f=-9.2!) USER MOD Set 2.2: A 25 THR OG1 : rot 180:sc= -0.233 USER MOD Single : A 1 GLY N :NH3+ -171:sc= -0.0423 (180deg=-0.162) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot -153:sc= 0.0836 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0578 USER MOD Single : A 19 TYR OH : rot 180:sc= -0.0995 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 0:sc= -1.7 USER MOD Single : A 28 SER OG : rot 180:sc= -0.0744 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=-0.00232 K(o=-0.0023,f=-0.99) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.198 -0.516 -11.659 1.00 0.00 N ATOM 2 CA GLY A 1 -0.894 -0.578 -10.343 1.00 0.00 C ATOM 3 C GLY A 1 -1.867 -1.749 -10.304 1.00 0.00 C ATOM 4 O GLY A 1 -1.968 -2.453 -9.300 1.00 0.00 O ATOM 0 H1 GLY A 1 0.566 0.188 -11.615 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.204 -1.449 -11.884 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.877 -0.244 -12.398 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.161 -0.681 -9.543 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.431 0.354 -10.166 1.00 0.00 H new ATOM 10 N ALA A 2 -2.580 -1.953 -11.407 1.00 0.00 N ATOM 11 CA ALA A 2 -3.546 -3.043 -11.501 1.00 0.00 C ATOM 12 C ALA A 2 -4.507 -3.002 -10.322 1.00 0.00 C ATOM 13 O ALA A 2 -4.195 -3.490 -9.236 1.00 0.00 O ATOM 14 CB ALA A 2 -2.817 -4.383 -11.530 1.00 0.00 C ATOM 0 H ALA A 2 -2.508 -1.379 -12.247 1.00 0.00 H new ATOM 0 HA ALA A 2 -4.117 -2.926 -12.422 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -3.545 -5.192 -11.600 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.152 -4.417 -12.393 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -2.233 -4.499 -10.617 1.00 0.00 H new ATOM 20 N THR A 3 -5.680 -2.415 -10.539 1.00 0.00 N ATOM 21 CA THR A 3 -6.690 -2.310 -9.490 1.00 0.00 C ATOM 22 C THR A 3 -7.915 -3.138 -9.849 1.00 0.00 C ATOM 23 O THR A 3 -9.026 -2.616 -9.933 1.00 0.00 O ATOM 24 CB THR A 3 -7.088 -0.850 -9.293 1.00 0.00 C ATOM 25 OG1 THR A 3 -5.936 -0.065 -9.025 1.00 0.00 O ATOM 26 CG2 THR A 3 -8.093 -0.713 -8.154 1.00 0.00 C ATOM 0 H THR A 3 -5.955 -2.005 -11.431 1.00 0.00 H new ATOM 0 HA THR A 3 -6.269 -2.694 -8.561 1.00 0.00 H new ATOM 0 HB THR A 3 -7.558 -0.493 -10.210 1.00 0.00 H new ATOM 0 HG1 THR A 3 -6.199 0.871 -8.901 1.00 0.00 H new ATOM 0 HG21 THR A 3 -8.363 0.336 -8.031 1.00 0.00 H new ATOM 0 HG22 THR A 3 -8.986 -1.293 -8.385 1.00 0.00 H new ATOM 0 HG23 THR A 3 -7.649 -1.084 -7.230 1.00 0.00 H new ATOM 34 N ALA A 4 -7.706 -4.432 -10.056 1.00 0.00 N ATOM 35 CA ALA A 4 -8.794 -5.336 -10.403 1.00 0.00 C ATOM 36 C ALA A 4 -8.911 -6.443 -9.367 1.00 0.00 C ATOM 37 O ALA A 4 -8.964 -7.626 -9.707 1.00 0.00 O ATOM 38 CB ALA A 4 -8.562 -5.935 -11.787 1.00 0.00 C ATOM 0 H ALA A 4 -6.792 -4.879 -9.989 1.00 0.00 H new ATOM 0 HA ALA A 4 -9.725 -4.770 -10.417 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.382 -6.609 -12.034 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -8.514 -5.135 -12.526 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.624 -6.489 -11.791 1.00 0.00 H new ATOM 44 N VAL A 5 -8.953 -6.050 -8.100 1.00 0.00 N ATOM 45 CA VAL A 5 -9.070 -7.001 -7.005 1.00 0.00 C ATOM 46 C VAL A 5 -7.839 -7.899 -6.943 1.00 0.00 C ATOM 47 O VAL A 5 -7.440 -8.485 -7.950 1.00 0.00 O ATOM 48 CB VAL A 5 -10.328 -7.847 -7.189 1.00 0.00 C ATOM 49 CG1 VAL A 5 -10.623 -8.662 -5.932 1.00 0.00 C ATOM 50 CG2 VAL A 5 -11.518 -6.963 -7.545 1.00 0.00 C ATOM 0 H VAL A 5 -8.907 -5.074 -7.806 1.00 0.00 H new ATOM 0 HA VAL A 5 -9.142 -6.450 -6.067 1.00 0.00 H new ATOM 0 HB VAL A 5 -10.154 -8.541 -8.011 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -11.523 -9.257 -6.087 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -9.783 -9.324 -5.722 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -10.774 -7.988 -5.089 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -12.406 -7.582 -7.673 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -11.689 -6.244 -6.744 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -11.311 -6.430 -8.473 1.00 0.00 H new ATOM 60 N SER A 6 -7.238 -7.996 -5.753 1.00 0.00 N ATOM 61 CA SER A 6 -6.030 -8.827 -5.545 1.00 0.00 C ATOM 62 C SER A 6 -4.792 -8.061 -5.988 1.00 0.00 C ATOM 63 O SER A 6 -4.814 -6.834 -6.084 1.00 0.00 O ATOM 64 CB SER A 6 -6.140 -10.140 -6.325 1.00 0.00 C ATOM 65 OG SER A 6 -5.815 -11.243 -5.494 1.00 0.00 O ATOM 0 H SER A 6 -7.562 -7.513 -4.915 1.00 0.00 H new ATOM 0 HA SER A 6 -5.947 -9.060 -4.484 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.152 -10.255 -6.712 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.470 -10.116 -7.185 1.00 0.00 H new ATOM 0 HG SER A 6 -5.892 -12.074 -6.008 1.00 0.00 H new ATOM 71 N GLU A 7 -3.714 -8.789 -6.246 1.00 0.00 N ATOM 72 CA GLU A 7 -2.454 -8.193 -6.672 1.00 0.00 C ATOM 73 C GLU A 7 -1.824 -7.398 -5.536 1.00 0.00 C ATOM 74 O GLU A 7 -1.018 -6.497 -5.767 1.00 0.00 O ATOM 75 CB GLU A 7 -2.683 -7.286 -7.876 1.00 0.00 C ATOM 76 CG GLU A 7 -2.248 -7.961 -9.173 1.00 0.00 C ATOM 77 CD GLU A 7 -3.462 -8.282 -10.034 1.00 0.00 C ATOM 78 OE1 GLU A 7 -4.521 -8.622 -9.465 1.00 0.00 O ATOM 79 OE2 GLU A 7 -3.354 -8.192 -11.275 1.00 0.00 O ATOM 0 H GLU A 7 -3.687 -9.806 -6.166 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.773 -8.996 -6.954 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.739 -7.021 -7.938 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.129 -6.357 -7.744 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.568 -7.308 -9.720 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.700 -8.876 -8.949 1.00 0.00 H new ATOM 86 N TRP A 8 -2.199 -7.737 -4.310 1.00 0.00 N ATOM 87 CA TRP A 8 -1.681 -7.059 -3.128 1.00 0.00 C ATOM 88 C TRP A 8 -1.365 -8.066 -2.029 1.00 0.00 C ATOM 89 O TRP A 8 -2.176 -8.942 -1.729 1.00 0.00 O ATOM 90 CB TRP A 8 -2.714 -6.062 -2.627 1.00 0.00 C ATOM 91 CG TRP A 8 -2.733 -4.805 -3.433 1.00 0.00 C ATOM 92 CD1 TRP A 8 -3.598 -4.493 -4.444 1.00 0.00 C ATOM 93 CD2 TRP A 8 -1.835 -3.690 -3.306 1.00 0.00 C ATOM 94 NE1 TRP A 8 -3.286 -3.247 -4.918 1.00 0.00 N ATOM 95 CE2 TRP A 8 -2.218 -2.731 -4.249 1.00 0.00 C ATOM 96 CE3 TRP A 8 -0.749 -3.412 -2.480 1.00 0.00 C ATOM 97 CZ2 TRP A 8 -1.554 -1.524 -4.383 1.00 0.00 C ATOM 98 CZ3 TRP A 8 -0.076 -2.209 -2.607 1.00 0.00 C ATOM 99 CH2 TRP A 8 -0.475 -1.270 -3.550 1.00 0.00 C ATOM 0 H TRP A 8 -2.865 -8.483 -4.107 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.762 -6.537 -3.394 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -3.702 -6.522 -2.654 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.504 -5.819 -1.585 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.395 -5.124 -4.808 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -3.785 -2.771 -5.669 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.432 -4.134 -1.742 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.869 -0.798 -5.118 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 0.768 -1.998 -1.967 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.059 -0.335 -3.635 1.00 0.00 H new ATOM 110 N THR A 9 -0.188 -7.935 -1.426 1.00 0.00 N ATOM 111 CA THR A 9 0.223 -8.833 -0.353 1.00 0.00 C ATOM 112 C THR A 9 0.278 -8.074 0.964 1.00 0.00 C ATOM 113 O THR A 9 0.089 -6.860 0.998 1.00 0.00 O ATOM 114 CB THR A 9 1.589 -9.434 -0.670 1.00 0.00 C ATOM 115 OG1 THR A 9 1.901 -9.234 -2.039 1.00 0.00 O ATOM 116 CG2 THR A 9 1.612 -10.923 -0.339 1.00 0.00 C ATOM 0 H THR A 9 0.497 -7.217 -1.662 1.00 0.00 H new ATOM 0 HA THR A 9 -0.504 -9.640 -0.266 1.00 0.00 H new ATOM 0 HB THR A 9 2.338 -8.933 -0.057 1.00 0.00 H new ATOM 0 HG1 THR A 9 1.980 -8.274 -2.220 1.00 0.00 H new ATOM 0 HG21 THR A 9 2.595 -11.332 -0.572 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.403 -11.063 0.722 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.855 -11.439 -0.929 1.00 0.00 H new ATOM 124 N GLU A 10 0.536 -8.797 2.050 1.00 0.00 N ATOM 125 CA GLU A 10 0.612 -8.187 3.377 1.00 0.00 C ATOM 126 C GLU A 10 1.955 -8.491 4.023 1.00 0.00 C ATOM 127 O GLU A 10 2.539 -9.552 3.801 1.00 0.00 O ATOM 128 CB GLU A 10 -0.527 -8.695 4.264 1.00 0.00 C ATOM 129 CG GLU A 10 -0.831 -10.169 4.007 1.00 0.00 C ATOM 130 CD GLU A 10 0.378 -11.028 4.350 1.00 0.00 C ATOM 131 OE1 GLU A 10 0.702 -11.150 5.549 1.00 0.00 O ATOM 132 OE2 GLU A 10 1.001 -11.578 3.416 1.00 0.00 O ATOM 0 H GLU A 10 0.696 -9.804 2.039 1.00 0.00 H new ATOM 0 HA GLU A 10 0.513 -7.107 3.267 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.261 -8.556 5.312 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.423 -8.102 4.081 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.687 -10.480 4.605 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.103 -10.314 2.961 1.00 0.00 H new ATOM 139 N TYR A 11 2.443 -7.546 4.818 1.00 0.00 N ATOM 140 CA TYR A 11 3.725 -7.700 5.494 1.00 0.00 C ATOM 141 C TYR A 11 3.706 -6.995 6.846 1.00 0.00 C ATOM 142 O TYR A 11 3.168 -5.897 6.975 1.00 0.00 O ATOM 143 CB TYR A 11 4.829 -7.119 4.620 1.00 0.00 C ATOM 144 CG TYR A 11 5.270 -8.069 3.539 1.00 0.00 C ATOM 145 CD1 TYR A 11 6.252 -9.007 3.800 1.00 0.00 C ATOM 146 CD2 TYR A 11 4.687 -8.010 2.286 1.00 0.00 C ATOM 147 CE1 TYR A 11 6.652 -9.885 2.807 1.00 0.00 C ATOM 148 CE2 TYR A 11 5.087 -8.889 1.294 1.00 0.00 C ATOM 149 CZ TYR A 11 6.069 -9.822 1.558 1.00 0.00 C ATOM 150 OH TYR A 11 6.471 -10.700 0.573 1.00 0.00 O ATOM 0 H TYR A 11 1.969 -6.664 5.010 1.00 0.00 H new ATOM 0 HA TYR A 11 3.912 -8.761 5.663 1.00 0.00 H new ATOM 0 HB2 TYR A 11 4.478 -6.193 4.164 1.00 0.00 H new ATOM 0 HB3 TYR A 11 5.685 -6.862 5.244 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.707 -9.055 4.778 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.920 -7.278 2.082 1.00 0.00 H new ATOM 0 HE1 TYR A 11 7.419 -10.618 3.010 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.632 -8.845 0.316 1.00 0.00 H new ATOM 0 HH TYR A 11 5.963 -10.526 -0.247 1.00 0.00 H new ATOM 160 N LYS A 12 4.297 -7.633 7.851 1.00 0.00 N ATOM 161 CA LYS A 12 4.352 -7.067 9.195 1.00 0.00 C ATOM 162 C LYS A 12 5.745 -6.522 9.478 1.00 0.00 C ATOM 163 O LYS A 12 6.737 -7.240 9.370 1.00 0.00 O ATOM 164 CB LYS A 12 3.994 -8.141 10.225 1.00 0.00 C ATOM 165 CG LYS A 12 4.096 -7.595 11.647 1.00 0.00 C ATOM 166 CD LYS A 12 5.464 -7.896 12.255 1.00 0.00 C ATOM 167 CE LYS A 12 5.348 -8.879 13.416 1.00 0.00 C ATOM 168 NZ LYS A 12 6.380 -9.951 13.325 1.00 0.00 N ATOM 0 H LYS A 12 4.746 -8.544 7.760 1.00 0.00 H new ATOM 0 HA LYS A 12 3.634 -6.250 9.264 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.982 -8.501 10.042 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.662 -8.995 10.111 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.927 -6.518 11.639 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.315 -8.036 12.266 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.122 -8.309 11.490 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.922 -6.970 12.603 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.458 -8.345 14.360 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.354 -9.327 13.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.275 -10.603 14.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.258 -10.475 12.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.328 -9.523 13.348 1.00 0.00 H new ATOM 182 N THR A 13 5.812 -5.243 9.838 1.00 0.00 N ATOM 183 CA THR A 13 7.085 -4.597 10.134 1.00 0.00 C ATOM 184 C THR A 13 7.430 -4.738 11.609 1.00 0.00 C ATOM 185 O THR A 13 6.548 -4.896 12.454 1.00 0.00 O ATOM 186 CB THR A 13 7.018 -3.117 9.770 1.00 0.00 C ATOM 187 OG1 THR A 13 5.690 -2.641 9.915 1.00 0.00 O ATOM 188 CG2 THR A 13 7.502 -2.889 8.340 1.00 0.00 C ATOM 0 H THR A 13 4.999 -4.634 9.931 1.00 0.00 H new ATOM 0 HA THR A 13 7.860 -5.084 9.542 1.00 0.00 H new ATOM 0 HB THR A 13 7.671 -2.566 10.446 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.545 -1.886 9.307 1.00 0.00 H new ATOM 0 HG21 THR A 13 7.446 -1.827 8.102 1.00 0.00 H new ATOM 0 HG22 THR A 13 8.534 -3.228 8.247 1.00 0.00 H new ATOM 0 HG23 THR A 13 6.872 -3.450 7.649 1.00 0.00 H new ATOM 196 N ALA A 14 8.719 -4.668 11.912 1.00 0.00 N ATOM 197 CA ALA A 14 9.195 -4.777 13.285 1.00 0.00 C ATOM 198 C ALA A 14 8.453 -3.790 14.178 1.00 0.00 C ATOM 199 O ALA A 14 8.284 -4.021 15.374 1.00 0.00 O ATOM 200 CB ALA A 14 10.691 -4.489 13.330 1.00 0.00 C ATOM 0 H ALA A 14 9.458 -4.535 11.221 1.00 0.00 H new ATOM 0 HA ALA A 14 9.009 -5.788 13.647 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.047 -4.571 14.357 1.00 0.00 H new ATOM 0 HB2 ALA A 14 11.219 -5.209 12.705 1.00 0.00 H new ATOM 0 HB3 ALA A 14 10.879 -3.481 12.960 1.00 0.00 H new ATOM 206 N ASP A 15 8.010 -2.688 13.579 1.00 0.00 N ATOM 207 CA ASP A 15 7.281 -1.655 14.309 1.00 0.00 C ATOM 208 C ASP A 15 5.907 -2.172 14.724 1.00 0.00 C ATOM 209 O ASP A 15 5.377 -1.787 15.766 1.00 0.00 O ATOM 210 CB ASP A 15 7.139 -0.408 13.432 1.00 0.00 C ATOM 211 CG ASP A 15 6.261 0.637 14.115 1.00 0.00 C ATOM 212 OD1 ASP A 15 6.644 1.114 15.204 1.00 0.00 O ATOM 213 OD2 ASP A 15 5.196 0.976 13.559 1.00 0.00 O ATOM 0 H ASP A 15 8.144 -2.487 12.588 1.00 0.00 H new ATOM 0 HA ASP A 15 7.837 -1.394 15.210 1.00 0.00 H new ATOM 0 HB2 ASP A 15 8.123 0.014 13.229 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.705 -0.682 12.470 1.00 0.00 H new ATOM 218 N GLY A 16 5.336 -3.045 13.901 1.00 0.00 N ATOM 219 CA GLY A 16 4.021 -3.614 14.180 1.00 0.00 C ATOM 220 C GLY A 16 2.946 -2.903 13.370 1.00 0.00 C ATOM 221 O GLY A 16 1.851 -2.640 13.867 1.00 0.00 O ATOM 0 H GLY A 16 5.763 -3.374 13.035 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.021 -4.677 13.940 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.799 -3.527 15.244 1.00 0.00 H new ATOM 225 N LYS A 17 3.266 -2.596 12.118 1.00 0.00 N ATOM 226 CA LYS A 17 2.337 -1.917 11.227 1.00 0.00 C ATOM 227 C LYS A 17 2.170 -2.738 9.953 1.00 0.00 C ATOM 228 O LYS A 17 3.010 -2.686 9.055 1.00 0.00 O ATOM 229 CB LYS A 17 2.862 -0.515 10.908 1.00 0.00 C ATOM 230 CG LYS A 17 2.042 0.171 9.824 1.00 0.00 C ATOM 231 CD LYS A 17 0.803 0.835 10.415 1.00 0.00 C ATOM 232 CE LYS A 17 -0.473 0.315 9.762 1.00 0.00 C ATOM 233 NZ LYS A 17 -1.685 0.871 10.427 1.00 0.00 N ATOM 0 H LYS A 17 4.170 -2.809 11.696 1.00 0.00 H new ATOM 0 HA LYS A 17 1.364 -1.818 11.709 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.846 0.092 11.813 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.902 -0.582 10.588 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.654 0.918 9.318 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.744 -0.559 9.071 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.766 0.649 11.488 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.868 1.915 10.281 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.479 0.584 8.706 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.494 -0.774 9.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -2.538 0.500 9.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.689 0.594 11.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -1.675 1.908 10.355 1.00 0.00 H new ATOM 247 N THR A 18 1.087 -3.502 9.886 1.00 0.00 N ATOM 248 CA THR A 18 0.811 -4.343 8.727 1.00 0.00 C ATOM 249 C THR A 18 0.645 -3.498 7.473 1.00 0.00 C ATOM 250 O THR A 18 -0.349 -2.787 7.322 1.00 0.00 O ATOM 251 CB THR A 18 -0.454 -5.161 8.964 1.00 0.00 C ATOM 252 OG1 THR A 18 -0.600 -5.442 10.347 1.00 0.00 O ATOM 253 CG2 THR A 18 -0.414 -6.464 8.167 1.00 0.00 C ATOM 0 H THR A 18 0.383 -3.557 10.622 1.00 0.00 H new ATOM 0 HA THR A 18 1.657 -5.016 8.585 1.00 0.00 H new ATOM 0 HB THR A 18 -1.309 -4.576 8.626 1.00 0.00 H new ATOM 0 HG1 THR A 18 -1.416 -5.966 10.490 1.00 0.00 H new ATOM 0 HG21 THR A 18 -1.326 -7.031 8.351 1.00 0.00 H new ATOM 0 HG22 THR A 18 -0.336 -6.238 7.104 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.449 -7.054 8.477 1.00 0.00 H new ATOM 261 N TYR A 19 1.607 -3.599 6.564 1.00 0.00 N ATOM 262 CA TYR A 19 1.547 -2.858 5.309 1.00 0.00 C ATOM 263 C TYR A 19 1.245 -3.818 4.173 1.00 0.00 C ATOM 264 O TYR A 19 1.098 -5.020 4.392 1.00 0.00 O ATOM 265 CB TYR A 19 2.846 -2.099 5.038 1.00 0.00 C ATOM 266 CG TYR A 19 4.071 -2.974 4.962 1.00 0.00 C ATOM 267 CD1 TYR A 19 4.584 -3.550 6.108 1.00 0.00 C ATOM 268 CD2 TYR A 19 4.690 -3.196 3.743 1.00 0.00 C ATOM 269 CE1 TYR A 19 5.714 -4.348 6.040 1.00 0.00 C ATOM 270 CE2 TYR A 19 5.819 -3.994 3.673 1.00 0.00 C ATOM 271 CZ TYR A 19 6.326 -4.567 4.822 1.00 0.00 C ATOM 272 OH TYR A 19 7.450 -5.361 4.756 1.00 0.00 O ATOM 0 H TYR A 19 2.435 -4.184 6.671 1.00 0.00 H new ATOM 0 HA TYR A 19 0.751 -2.117 5.384 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.745 -1.553 4.100 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.991 -1.358 5.824 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.103 -3.378 7.059 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.291 -2.746 2.846 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.115 -4.797 6.937 1.00 0.00 H new ATOM 0 HE2 TYR A 19 6.302 -4.168 2.723 1.00 0.00 H new ATOM 0 HH TYR A 19 7.758 -5.416 3.827 1.00 0.00 H new ATOM 282 N TYR A 20 1.139 -3.293 2.964 1.00 0.00 N ATOM 283 CA TYR A 20 0.836 -4.131 1.812 1.00 0.00 C ATOM 284 C TYR A 20 1.898 -3.974 0.732 1.00 0.00 C ATOM 285 O TYR A 20 2.609 -2.967 0.687 1.00 0.00 O ATOM 286 CB TYR A 20 -0.545 -3.778 1.269 1.00 0.00 C ATOM 287 CG TYR A 20 -1.597 -3.771 2.348 1.00 0.00 C ATOM 288 CD1 TYR A 20 -2.082 -4.968 2.849 1.00 0.00 C ATOM 289 CD2 TYR A 20 -2.074 -2.573 2.848 1.00 0.00 C ATOM 290 CE1 TYR A 20 -3.044 -4.963 3.847 1.00 0.00 C ATOM 291 CE2 TYR A 20 -3.034 -2.570 3.845 1.00 0.00 C ATOM 292 CZ TYR A 20 -3.515 -3.765 4.339 1.00 0.00 C ATOM 293 OH TYR A 20 -4.468 -3.762 5.331 1.00 0.00 O ATOM 0 H TYR A 20 1.256 -2.302 2.754 1.00 0.00 H new ATOM 0 HA TYR A 20 0.836 -5.175 2.127 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.507 -2.797 0.795 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.824 -4.495 0.497 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.711 -5.905 2.462 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.697 -1.638 2.460 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.423 -5.896 4.238 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.406 -1.634 4.235 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.692 -2.838 5.567 1.00 0.00 H new ATOM 303 N TYR A 21 2.011 -4.981 -0.135 1.00 0.00 N ATOM 304 CA TYR A 21 2.997 -4.957 -1.207 1.00 0.00 C ATOM 305 C TYR A 21 2.379 -5.450 -2.507 1.00 0.00 C ATOM 306 O TYR A 21 2.053 -6.628 -2.645 1.00 0.00 O ATOM 307 CB TYR A 21 4.201 -5.836 -0.824 1.00 0.00 C ATOM 308 CG TYR A 21 5.088 -6.224 -1.994 1.00 0.00 C ATOM 309 CD1 TYR A 21 4.739 -7.290 -2.811 1.00 0.00 C ATOM 310 CD2 TYR A 21 6.249 -5.514 -2.255 1.00 0.00 C ATOM 311 CE1 TYR A 21 5.546 -7.641 -3.879 1.00 0.00 C ATOM 312 CE2 TYR A 21 7.055 -5.869 -3.324 1.00 0.00 C ATOM 313 CZ TYR A 21 6.701 -6.930 -4.130 1.00 0.00 C ATOM 314 OH TYR A 21 7.502 -7.281 -5.192 1.00 0.00 O ATOM 0 H TYR A 21 1.432 -5.820 -0.113 1.00 0.00 H new ATOM 0 HA TYR A 21 3.335 -3.931 -1.354 1.00 0.00 H new ATOM 0 HB2 TYR A 21 4.803 -5.306 -0.087 1.00 0.00 H new ATOM 0 HB3 TYR A 21 3.835 -6.744 -0.344 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.835 -7.847 -2.613 1.00 0.00 H new ATOM 0 HD2 TYR A 21 6.526 -4.682 -1.624 1.00 0.00 H new ATOM 0 HE1 TYR A 21 5.272 -8.470 -4.515 1.00 0.00 H new ATOM 0 HE2 TYR A 21 7.960 -5.315 -3.526 1.00 0.00 H new ATOM 0 HH TYR A 21 7.110 -8.049 -5.658 1.00 0.00 H new ATOM 324 N ASN A 22 2.252 -4.551 -3.474 1.00 0.00 N ATOM 325 CA ASN A 22 1.716 -4.920 -4.773 1.00 0.00 C ATOM 326 C ASN A 22 2.781 -5.724 -5.497 1.00 0.00 C ATOM 327 O ASN A 22 3.890 -5.241 -5.688 1.00 0.00 O ATOM 328 CB ASN A 22 1.353 -3.674 -5.574 1.00 0.00 C ATOM 329 CG ASN A 22 0.671 -4.067 -6.878 1.00 0.00 C ATOM 330 OD1 ASN A 22 1.272 -4.718 -7.733 1.00 0.00 O ATOM 331 ND2 ASN A 22 -0.587 -3.672 -7.032 1.00 0.00 N ATOM 0 H ASN A 22 2.511 -3.569 -3.383 1.00 0.00 H new ATOM 0 HA ASN A 22 0.808 -5.511 -4.655 1.00 0.00 H new ATOM 0 HB2 ASN A 22 0.692 -3.036 -4.988 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.251 -3.094 -5.785 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -1.094 -3.907 -7.885 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.046 -3.134 -6.297 1.00 0.00 H new ATOM 338 N ASN A 23 2.457 -6.957 -5.866 1.00 0.00 N ATOM 339 CA ASN A 23 3.416 -7.832 -6.539 1.00 0.00 C ATOM 340 C ASN A 23 3.572 -7.442 -7.995 1.00 0.00 C ATOM 341 O ASN A 23 4.656 -7.061 -8.439 1.00 0.00 O ATOM 342 CB ASN A 23 2.978 -9.295 -6.467 1.00 0.00 C ATOM 343 CG ASN A 23 2.207 -9.588 -5.190 1.00 0.00 C ATOM 344 OD1 ASN A 23 0.898 -9.395 -5.246 1.00 0.00 O flip ATOM 345 ND2 ASN A 23 2.784 -9.980 -4.175 1.00 0.00 N flip ATOM 0 H ASN A 23 1.540 -7.376 -5.712 1.00 0.00 H new ATOM 0 HA ASN A 23 4.370 -7.717 -6.024 1.00 0.00 H new ATOM 0 HB2 ASN A 23 2.356 -9.532 -7.330 1.00 0.00 H new ATOM 0 HB3 ASN A 23 3.855 -9.941 -6.519 1.00 0.00 H new ATOM 0 HD21 ASN A 23 3.795 -10.113 -4.183 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.251 -10.171 -3.327 1.00 0.00 H new ATOM 352 N ARG A 24 2.478 -7.560 -8.740 1.00 0.00 N ATOM 353 CA ARG A 24 2.467 -7.244 -10.168 1.00 0.00 C ATOM 354 C ARG A 24 3.293 -5.996 -10.472 1.00 0.00 C ATOM 355 O ARG A 24 3.857 -5.864 -11.557 1.00 0.00 O ATOM 356 CB ARG A 24 1.032 -7.032 -10.639 1.00 0.00 C ATOM 357 CG ARG A 24 0.524 -8.231 -11.436 1.00 0.00 C ATOM 358 CD ARG A 24 0.636 -9.522 -10.629 1.00 0.00 C ATOM 359 NE ARG A 24 1.242 -10.573 -11.440 1.00 0.00 N ATOM 360 CZ ARG A 24 1.204 -11.849 -11.071 1.00 0.00 C ATOM 361 NH1 ARG A 24 0.058 -12.401 -10.700 1.00 0.00 N ATOM 362 NH2 ARG A 24 2.314 -12.573 -11.073 1.00 0.00 N ATOM 0 H ARG A 24 1.579 -7.875 -8.376 1.00 0.00 H new ATOM 0 HA ARG A 24 2.913 -8.084 -10.700 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.386 -6.866 -9.777 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.979 -6.135 -11.255 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.515 -8.067 -11.721 1.00 0.00 H new ATOM 0 HG3 ARG A 24 1.096 -8.326 -12.359 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.237 -9.350 -9.736 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -0.352 -9.836 -10.293 1.00 0.00 H new ATOM 0 HE ARG A 24 1.707 -10.322 -12.313 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -0.798 -11.846 -10.697 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.032 -13.381 -10.417 1.00 0.00 H new ATOM 0 HH21 ARG A 24 3.198 -12.151 -11.358 1.00 0.00 H new ATOM 0 HH22 ARG A 24 2.285 -13.552 -10.790 1.00 0.00 H new ATOM 376 N THR A 25 3.343 -5.077 -9.515 1.00 0.00 N ATOM 377 CA THR A 25 4.078 -3.832 -9.683 1.00 0.00 C ATOM 378 C THR A 25 5.250 -3.737 -8.715 1.00 0.00 C ATOM 379 O THR A 25 6.164 -2.939 -8.918 1.00 0.00 O ATOM 380 CB THR A 25 3.131 -2.663 -9.455 1.00 0.00 C ATOM 381 OG1 THR A 25 2.920 -2.474 -8.064 1.00 0.00 O ATOM 382 CG2 THR A 25 1.793 -2.894 -10.162 1.00 0.00 C ATOM 0 H THR A 25 2.880 -5.173 -8.611 1.00 0.00 H new ATOM 0 HA THR A 25 4.480 -3.804 -10.696 1.00 0.00 H new ATOM 0 HB THR A 25 3.587 -1.767 -9.875 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.311 -1.719 -7.925 1.00 0.00 H new ATOM 0 HG21 THR A 25 1.135 -2.044 -9.983 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.962 -3.003 -11.233 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.328 -3.800 -9.774 1.00 0.00 H new ATOM 390 N LEU A 26 5.213 -4.537 -7.661 1.00 0.00 N ATOM 391 CA LEU A 26 6.267 -4.529 -6.654 1.00 0.00 C ATOM 392 C LEU A 26 6.280 -3.188 -5.942 1.00 0.00 C ATOM 393 O LEU A 26 7.338 -2.611 -5.685 1.00 0.00 O ATOM 394 CB LEU A 26 7.617 -4.809 -7.304 1.00 0.00 C ATOM 395 CG LEU A 26 7.617 -6.189 -7.947 1.00 0.00 C ATOM 396 CD1 LEU A 26 7.321 -6.085 -9.436 1.00 0.00 C ATOM 397 CD2 LEU A 26 8.948 -6.895 -7.707 1.00 0.00 C ATOM 0 H LEU A 26 4.462 -5.203 -7.479 1.00 0.00 H new ATOM 0 HA LEU A 26 6.074 -5.313 -5.922 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.831 -4.050 -8.056 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.408 -4.749 -6.556 1.00 0.00 H new ATOM 0 HG LEU A 26 6.830 -6.784 -7.484 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.325 -7.081 -9.878 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.342 -5.628 -9.581 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.083 -5.472 -9.916 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.927 -7.879 -8.175 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.756 -6.305 -8.139 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.113 -7.006 -6.635 1.00 0.00 H new ATOM 409 N GLU A 27 5.086 -2.692 -5.634 1.00 0.00 N ATOM 410 CA GLU A 27 4.934 -1.409 -4.955 1.00 0.00 C ATOM 411 C GLU A 27 4.343 -1.603 -3.563 1.00 0.00 C ATOM 412 O GLU A 27 3.271 -2.185 -3.408 1.00 0.00 O ATOM 413 CB GLU A 27 4.032 -0.495 -5.781 1.00 0.00 C ATOM 414 CG GLU A 27 3.775 0.831 -5.067 1.00 0.00 C ATOM 415 CD GLU A 27 2.836 1.700 -5.891 1.00 0.00 C ATOM 416 OE1 GLU A 27 3.228 2.114 -7.004 1.00 0.00 O ATOM 417 OE2 GLU A 27 1.707 1.966 -5.426 1.00 0.00 O ATOM 0 H GLU A 27 4.205 -3.161 -5.845 1.00 0.00 H new ATOM 0 HA GLU A 27 5.917 -0.950 -4.850 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.494 -0.304 -6.750 1.00 0.00 H new ATOM 0 HB3 GLU A 27 3.083 -0.996 -5.974 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.341 0.645 -4.084 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.718 1.354 -4.905 1.00 0.00 H new ATOM 424 N SER A 28 5.049 -1.101 -2.551 1.00 0.00 N ATOM 425 CA SER A 28 4.595 -1.208 -1.167 1.00 0.00 C ATOM 426 C SER A 28 3.840 0.054 -0.771 1.00 0.00 C ATOM 427 O SER A 28 4.036 1.115 -1.364 1.00 0.00 O ATOM 428 CB SER A 28 5.804 -1.395 -0.240 1.00 0.00 C ATOM 429 OG SER A 28 5.507 -0.926 1.068 1.00 0.00 O ATOM 0 H SER A 28 5.939 -0.616 -2.665 1.00 0.00 H new ATOM 0 HA SER A 28 3.931 -2.067 -1.075 1.00 0.00 H new ATOM 0 HB2 SER A 28 6.080 -2.449 -0.201 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.663 -0.856 -0.640 1.00 0.00 H new ATOM 0 HG SER A 28 6.288 -1.054 1.647 1.00 0.00 H new ATOM 435 N THR A 29 2.978 -0.064 0.234 1.00 0.00 N ATOM 436 CA THR A 29 2.200 1.078 0.703 1.00 0.00 C ATOM 437 C THR A 29 1.671 0.830 2.110 1.00 0.00 C ATOM 438 O THR A 29 1.357 -0.304 2.481 1.00 0.00 O ATOM 439 CB THR A 29 1.038 1.345 -0.249 1.00 0.00 C ATOM 440 OG1 THR A 29 0.366 2.537 0.128 1.00 0.00 O ATOM 441 CG2 THR A 29 0.062 0.175 -0.258 1.00 0.00 C ATOM 0 H THR A 29 2.801 -0.933 0.737 1.00 0.00 H new ATOM 0 HA THR A 29 2.852 1.951 0.728 1.00 0.00 H new ATOM 0 HB THR A 29 1.439 1.462 -1.256 1.00 0.00 H new ATOM 0 HG1 THR A 29 -0.378 2.702 -0.489 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.757 0.390 -0.944 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.579 -0.728 -0.582 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.335 0.025 0.746 1.00 0.00 H new ATOM 449 N TRP A 30 1.570 1.906 2.887 1.00 0.00 N ATOM 450 CA TRP A 30 1.078 1.833 4.254 1.00 0.00 C ATOM 451 C TRP A 30 -0.441 1.923 4.262 1.00 0.00 C ATOM 452 O TRP A 30 -1.107 1.337 5.115 1.00 0.00 O ATOM 453 CB TRP A 30 1.677 2.976 5.062 1.00 0.00 C ATOM 454 CG TRP A 30 3.149 2.801 5.280 1.00 0.00 C ATOM 455 CD1 TRP A 30 4.160 3.544 4.734 1.00 0.00 C ATOM 456 CD2 TRP A 30 3.780 1.799 6.101 1.00 0.00 C ATOM 457 NE1 TRP A 30 5.355 3.053 5.178 1.00 0.00 N ATOM 458 CE2 TRP A 30 5.164 1.992 6.009 1.00 0.00 C ATOM 459 CE3 TRP A 30 3.308 0.760 6.904 1.00 0.00 C ATOM 460 CZ2 TRP A 30 6.065 1.188 6.686 1.00 0.00 C ATOM 461 CZ3 TRP A 30 4.204 -0.050 7.584 1.00 0.00 C ATOM 462 CH2 TRP A 30 5.570 0.160 7.475 1.00 0.00 C ATOM 0 H TRP A 30 1.826 2.846 2.586 1.00 0.00 H new ATOM 0 HA TRP A 30 1.372 0.883 4.700 1.00 0.00 H new ATOM 0 HB2 TRP A 30 1.497 3.918 4.545 1.00 0.00 H new ATOM 0 HB3 TRP A 30 1.173 3.041 6.026 1.00 0.00 H new ATOM 0 HD1 TRP A 30 4.034 4.381 4.063 1.00 0.00 H new ATOM 0 HE1 TRP A 30 6.267 3.430 4.921 1.00 0.00 H new ATOM 0 HE3 TRP A 30 2.246 0.587 6.996 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 7.128 1.357 6.602 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 3.834 -0.853 8.205 1.00 0.00 H new ATOM 0 HH2 TRP A 30 6.255 -0.482 8.009 1.00 0.00 H new ATOM 473 N GLU A 31 -0.983 2.660 3.296 1.00 0.00 N ATOM 474 CA GLU A 31 -2.427 2.832 3.175 1.00 0.00 C ATOM 475 C GLU A 31 -3.036 1.667 2.404 1.00 0.00 C ATOM 476 O GLU A 31 -2.519 1.261 1.363 1.00 0.00 O ATOM 477 CB GLU A 31 -2.740 4.144 2.461 1.00 0.00 C ATOM 478 CG GLU A 31 -2.787 5.311 3.442 1.00 0.00 C ATOM 479 CD GLU A 31 -3.967 5.154 4.392 1.00 0.00 C ATOM 480 OE1 GLU A 31 -5.086 4.877 3.912 1.00 0.00 O ATOM 481 OE2 GLU A 31 -3.772 5.309 5.617 1.00 0.00 O ATOM 0 H GLU A 31 -0.441 3.149 2.583 1.00 0.00 H new ATOM 0 HA GLU A 31 -2.859 2.857 4.175 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -1.983 4.336 1.700 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -3.697 4.061 1.945 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -1.858 5.356 4.010 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -2.873 6.251 2.896 1.00 0.00 H new ATOM 488 N LYS A 32 -4.136 1.136 2.922 1.00 0.00 N ATOM 489 CA LYS A 32 -4.824 0.016 2.286 1.00 0.00 C ATOM 490 C LYS A 32 -5.612 0.496 1.071 1.00 0.00 C ATOM 491 O LYS A 32 -6.278 1.531 1.127 1.00 0.00 O ATOM 492 CB LYS A 32 -5.770 -0.640 3.292 1.00 0.00 C ATOM 493 CG LYS A 32 -6.430 -1.890 2.710 1.00 0.00 C ATOM 494 CD LYS A 32 -7.810 -2.121 3.318 1.00 0.00 C ATOM 495 CE LYS A 32 -7.711 -2.541 4.782 1.00 0.00 C ATOM 496 NZ LYS A 32 -8.900 -2.085 5.558 1.00 0.00 N ATOM 0 H LYS A 32 -4.573 1.463 3.784 1.00 0.00 H new ATOM 0 HA LYS A 32 -4.083 -0.712 1.955 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -5.217 -0.906 4.193 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -6.539 0.074 3.589 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -6.519 -1.787 1.629 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -5.798 -2.758 2.896 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.401 -1.209 3.239 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.334 -2.891 2.752 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -7.626 -3.626 4.846 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -6.805 -2.124 5.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -8.804 -2.385 6.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -8.966 -1.048 5.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -9.761 -2.503 5.152 1.00 0.00 H new ATOM 510 N PRO A 33 -5.560 -0.253 -0.045 1.00 0.00 N ATOM 511 CA PRO A 33 -6.281 0.099 -1.268 1.00 0.00 C ATOM 512 C PRO A 33 -7.730 -0.371 -1.205 1.00 0.00 C ATOM 513 O PRO A 33 -8.052 -1.309 -0.476 1.00 0.00 O ATOM 514 CB PRO A 33 -5.495 -0.604 -2.370 1.00 0.00 C ATOM 515 CG PRO A 33 -4.780 -1.742 -1.707 1.00 0.00 C ATOM 516 CD PRO A 33 -4.800 -1.502 -0.212 1.00 0.00 C ATOM 0 HA PRO A 33 -6.343 1.175 -1.433 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -6.161 -0.965 -3.154 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -4.788 0.079 -2.841 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -5.265 -2.688 -1.947 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -3.754 -1.809 -2.068 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -5.276 -2.329 0.316 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -3.790 -1.408 0.188 1.00 0.00 H new ATOM 524 N GLN A 34 -8.610 0.294 -1.948 1.00 0.00 N ATOM 525 CA GLN A 34 -10.035 -0.048 -1.946 1.00 0.00 C ATOM 526 C GLN A 34 -10.290 -1.404 -2.603 1.00 0.00 C ATOM 527 O GLN A 34 -11.038 -1.493 -3.577 1.00 0.00 O ATOM 528 CB GLN A 34 -10.835 1.032 -2.685 1.00 0.00 C ATOM 529 CG GLN A 34 -11.052 2.295 -1.837 1.00 0.00 C ATOM 530 CD GLN A 34 -11.307 3.490 -2.745 1.00 0.00 C ATOM 531 OE1 GLN A 34 -11.662 3.331 -3.913 1.00 0.00 O ATOM 532 NE2 GLN A 34 -11.127 4.691 -2.209 1.00 0.00 N ATOM 0 H GLN A 34 -8.365 1.073 -2.560 1.00 0.00 H new ATOM 0 HA GLN A 34 -10.358 -0.105 -0.907 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -10.312 1.301 -3.603 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -11.803 0.625 -2.977 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -11.897 2.151 -1.164 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -10.177 2.480 -1.214 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -10.832 4.776 -1.236 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -11.284 5.528 -2.770 1.00 0.00 H new ATOM 541 N GLU A 35 -9.683 -2.458 -2.059 1.00 0.00 N ATOM 542 CA GLU A 35 -9.866 -3.804 -2.592 1.00 0.00 C ATOM 543 C GLU A 35 -9.094 -4.840 -1.764 1.00 0.00 C ATOM 544 O GLU A 35 -8.640 -5.854 -2.294 1.00 0.00 O ATOM 545 CB GLU A 35 -9.440 -3.827 -4.066 1.00 0.00 C ATOM 546 CG GLU A 35 -7.961 -4.174 -4.255 1.00 0.00 C ATOM 547 CD GLU A 35 -7.418 -3.515 -5.516 1.00 0.00 C ATOM 548 OE1 GLU A 35 -7.926 -3.819 -6.613 1.00 0.00 O ATOM 549 OE2 GLU A 35 -6.482 -2.693 -5.401 1.00 0.00 O ATOM 0 H GLU A 35 -9.062 -2.405 -1.252 1.00 0.00 H new ATOM 0 HA GLU A 35 -10.920 -4.074 -2.527 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -10.050 -4.553 -4.604 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -9.639 -2.852 -4.511 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -7.389 -3.842 -3.388 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -7.840 -5.255 -4.321 1.00 0.00 H new ATOM 556 N LEU A 36 -8.946 -4.577 -0.471 1.00 0.00 N ATOM 557 CA LEU A 36 -8.227 -5.487 0.414 1.00 0.00 C ATOM 558 C LEU A 36 -8.755 -5.375 1.838 1.00 0.00 C ATOM 559 O LEU A 36 -8.008 -5.065 2.766 1.00 0.00 O ATOM 560 CB LEU A 36 -6.737 -5.159 0.386 1.00 0.00 C ATOM 561 CG LEU A 36 -5.915 -6.261 1.042 1.00 0.00 C ATOM 562 CD1 LEU A 36 -6.126 -7.591 0.321 1.00 0.00 C ATOM 563 CD2 LEU A 36 -4.437 -5.889 1.053 1.00 0.00 C ATOM 0 H LEU A 36 -9.313 -3.743 -0.012 1.00 0.00 H new ATOM 0 HA LEU A 36 -8.380 -6.509 0.067 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -6.411 -5.025 -0.646 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.561 -4.215 0.901 1.00 0.00 H new ATOM 0 HG LEU A 36 -6.251 -6.372 2.073 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -5.530 -8.365 0.804 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -7.180 -7.865 0.363 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.818 -7.493 -0.720 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -3.864 -6.687 1.525 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -4.089 -5.750 0.029 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.299 -4.964 1.612 1.00 0.00 H new ATOM 575 N LYS A 37 -10.048 -5.631 2.006 1.00 0.00 N ATOM 576 CA LYS A 37 -10.679 -5.560 3.319 1.00 0.00 C ATOM 577 C LYS A 37 -11.230 -6.923 3.718 1.00 0.00 C ATOM 578 O LYS A 37 -11.755 -7.634 2.837 1.00 0.00 O ATOM 579 CB LYS A 37 -11.805 -4.531 3.297 1.00 0.00 C ATOM 580 CG LYS A 37 -11.310 -3.182 2.781 1.00 0.00 C ATOM 581 CD LYS A 37 -12.099 -2.031 3.400 1.00 0.00 C ATOM 582 CE LYS A 37 -12.774 -1.184 2.326 1.00 0.00 C ATOM 583 NZ LYS A 37 -13.874 -1.933 1.656 1.00 0.00 N ATOM 584 OXT LYS A 37 -11.135 -7.277 4.912 1.00 0.00 O ATOM 0 H LYS A 37 -10.680 -5.890 1.248 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.930 -5.258 4.051 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.617 -4.890 2.664 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -12.212 -4.412 4.301 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -10.251 -3.067 3.013 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.404 -3.148 1.696 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -12.852 -2.428 4.081 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -11.431 -1.406 3.993 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -13.172 -0.274 2.775 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -12.036 -0.878 1.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -14.313 -1.330 0.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -13.489 -2.789 1.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -14.589 -2.204 2.361 1.00 0.00 H new TER 598 LYS A 37