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 Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -57:sc= -1.72! USER MOD Single : A 20 HIS : no HD1:sc= -0.569 X(o=-0.57,f=-0.84) USER MOD Single : A 21 LYS NZ :NH3+ -176:sc= -0.962 (180deg=-1.16) USER MOD Single : A 22 SER OG : rot -130:sc= -0.263 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot -147:sc= 0.473 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= -0.523 USER MOD Single : A 31 ASN : amide:sc= -4.55! C(o=-4.5!,f=-8.6!) USER MOD Single : A 32 THR OG1 : rot -22:sc= 1.01 USER MOD Single : A 34 THR OG1 : rot -34:sc= 0.323 USER MOD Single : A 35 LYS NZ :NH3+ -162:sc= -0.0819 (180deg=-0.388) USER MOD Single : A 36 GLN : amide:sc= -4.91! C(o=-4.9!,f=-5.7!) USER MOD Single : A 37 SER OG : rot -103:sc= 1.14 USER MOD Single : A 38 THR OG1 : rot 180:sc=-0.00159 USER MOD ----------------------------------------------------------------- ATOM 12 N MET A 16 -8.654 -4.900 -2.695 1.00 0.00 N ATOM 13 CA MET A 16 -8.775 -3.486 -3.024 1.00 0.00 C ATOM 14 C MET A 16 -7.568 -2.715 -2.494 1.00 0.00 C ATOM 15 O MET A 16 -7.693 -1.838 -1.635 1.00 0.00 O ATOM 16 CB MET A 16 -10.079 -2.914 -2.462 1.00 0.00 C ATOM 17 CG MET A 16 -11.319 -3.627 -2.973 1.00 0.00 C ATOM 18 SD MET A 16 -12.845 -2.941 -2.303 1.00 0.00 S ATOM 19 CE MET A 16 -14.059 -3.991 -3.099 1.00 0.00 C ATOM 0 HA MET A 16 -8.800 -3.380 -4.109 1.00 0.00 H new ATOM 0 HB2 MET A 16 -10.055 -2.976 -1.374 1.00 0.00 H new ATOM 0 HB3 MET A 16 -10.144 -1.857 -2.720 1.00 0.00 H new ATOM 0 HG2 MET A 16 -11.345 -3.566 -4.061 1.00 0.00 H new ATOM 0 HG3 MET A 16 -11.257 -4.684 -2.715 1.00 0.00 H new ATOM 0 HE1 MET A 16 -15.059 -3.693 -2.786 1.00 0.00 H new ATOM 0 HE2 MET A 16 -13.973 -3.891 -4.181 1.00 0.00 H new ATOM 0 HE3 MET A 16 -13.884 -5.029 -2.815 1.00 0.00 H new ATOM 29 N TRP A 17 -6.394 -3.067 -3.014 1.00 0.00 N ATOM 30 CA TRP A 17 -5.144 -2.426 -2.617 1.00 0.00 C ATOM 31 C TRP A 17 -4.379 -1.945 -3.847 1.00 0.00 C ATOM 32 O TRP A 17 -4.560 -2.467 -4.946 1.00 0.00 O ATOM 33 CB TRP A 17 -4.264 -3.403 -1.831 1.00 0.00 C ATOM 34 CG TRP A 17 -4.872 -3.888 -0.548 1.00 0.00 C ATOM 35 CD1 TRP A 17 -5.759 -4.918 -0.395 1.00 0.00 C ATOM 36 CD2 TRP A 17 -4.622 -3.377 0.766 1.00 0.00 C ATOM 37 NE1 TRP A 17 -6.076 -5.072 0.932 1.00 0.00 N ATOM 38 CE2 TRP A 17 -5.392 -4.140 1.664 1.00 0.00 C ATOM 39 CE3 TRP A 17 -3.823 -2.348 1.272 1.00 0.00 C ATOM 40 CZ2 TRP A 17 -5.387 -3.906 3.036 1.00 0.00 C ATOM 41 CZ3 TRP A 17 -3.819 -2.119 2.635 1.00 0.00 C ATOM 42 CH2 TRP A 17 -4.596 -2.894 3.503 1.00 0.00 C ATOM 0 H TRP A 17 -6.283 -3.798 -3.716 1.00 0.00 H new ATOM 0 HA TRP A 17 -5.390 -1.573 -1.985 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -4.043 -4.263 -2.463 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -3.313 -2.919 -1.608 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -6.152 -5.521 -1.200 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -6.718 -5.769 1.311 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.220 -1.743 0.611 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -5.987 -4.503 3.707 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -3.205 -1.327 3.038 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -4.570 -2.688 4.563 1.00 0.00 H new ATOM 53 N THR A 18 -3.522 -0.947 -3.654 1.00 0.00 N ATOM 54 CA THR A 18 -2.716 -0.411 -4.743 1.00 0.00 C ATOM 55 C THR A 18 -1.232 -0.552 -4.419 1.00 0.00 C ATOM 56 O THR A 18 -0.821 -0.367 -3.273 1.00 0.00 O ATOM 57 CB THR A 18 -3.038 1.069 -5.021 1.00 0.00 C ATOM 58 OG1 THR A 18 -2.758 1.857 -3.862 1.00 0.00 O ATOM 59 CG2 THR A 18 -4.500 1.238 -5.412 1.00 0.00 C ATOM 0 H THR A 18 -3.369 -0.494 -2.753 1.00 0.00 H new ATOM 0 HA THR A 18 -2.958 -0.986 -5.637 1.00 0.00 H new ATOM 0 HB THR A 18 -2.413 1.405 -5.848 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.278 1.519 -3.103 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.706 2.291 -5.604 1.00 0.00 H new ATOM 0 HG22 THR A 18 -4.705 0.658 -6.312 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.137 0.886 -4.600 1.00 0.00 H new ATOM 67 N GLU A 19 -0.432 -0.877 -5.429 1.00 0.00 N ATOM 68 CA GLU A 19 1.003 -1.062 -5.236 1.00 0.00 C ATOM 69 C GLU A 19 1.801 0.119 -5.777 1.00 0.00 C ATOM 70 O GLU A 19 1.667 0.496 -6.942 1.00 0.00 O ATOM 71 CB GLU A 19 1.456 -2.361 -5.911 1.00 0.00 C ATOM 72 CG GLU A 19 2.866 -2.794 -5.536 1.00 0.00 C ATOM 73 CD GLU A 19 3.939 -1.976 -6.231 1.00 0.00 C ATOM 74 OE1 GLU A 19 4.146 -2.178 -7.446 1.00 0.00 O ATOM 75 OE2 GLU A 19 4.575 -1.137 -5.559 1.00 0.00 O ATOM 0 H GLU A 19 -0.751 -1.018 -6.388 1.00 0.00 H new ATOM 0 HA GLU A 19 1.193 -1.124 -4.164 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.760 -3.157 -5.647 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.401 -2.235 -6.992 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.992 -2.708 -4.457 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.997 -3.846 -5.789 1.00 0.00 H new ATOM 82 N HIS A 20 2.636 0.694 -4.916 1.00 0.00 N ATOM 83 CA HIS A 20 3.478 1.824 -5.290 1.00 0.00 C ATOM 84 C HIS A 20 4.834 1.728 -4.596 1.00 0.00 C ATOM 85 O HIS A 20 5.014 0.921 -3.680 1.00 0.00 O ATOM 86 CB HIS A 20 2.793 3.145 -4.937 1.00 0.00 C ATOM 87 CG HIS A 20 1.720 3.544 -5.900 1.00 0.00 C ATOM 88 ND1 HIS A 20 1.963 4.316 -7.018 1.00 0.00 N ATOM 89 CD2 HIS A 20 0.390 3.283 -5.908 1.00 0.00 C ATOM 90 CE1 HIS A 20 0.830 4.513 -7.670 1.00 0.00 C ATOM 91 NE2 HIS A 20 -0.138 3.896 -7.017 1.00 0.00 N ATOM 0 H HIS A 20 2.747 0.392 -3.948 1.00 0.00 H new ATOM 0 HA HIS A 20 3.635 1.794 -6.368 1.00 0.00 H new ATOM 0 HB2 HIS A 20 2.361 3.065 -3.939 1.00 0.00 H new ATOM 0 HB3 HIS A 20 3.544 3.934 -4.897 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.153 2.701 -5.178 1.00 0.00 H new ATOM 0 HE1 HIS A 20 0.716 5.081 -8.581 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -1.120 3.878 -7.292 1.00 0.00 H new ATOM 100 N LYS A 21 5.781 2.555 -5.024 1.00 0.00 N ATOM 101 CA LYS A 21 7.124 2.533 -4.450 1.00 0.00 C ATOM 102 C LYS A 21 7.477 3.846 -3.753 1.00 0.00 C ATOM 103 O LYS A 21 7.648 4.878 -4.402 1.00 0.00 O ATOM 104 CB LYS A 21 8.151 2.234 -5.546 1.00 0.00 C ATOM 105 CG LYS A 21 9.596 2.341 -5.086 1.00 0.00 C ATOM 106 CD LYS A 21 10.562 2.038 -6.219 1.00 0.00 C ATOM 107 CE LYS A 21 11.989 2.410 -5.852 1.00 0.00 C ATOM 108 NZ LYS A 21 12.128 3.867 -5.580 1.00 0.00 N ATOM 0 H LYS A 21 5.647 3.246 -5.762 1.00 0.00 H new ATOM 0 HA LYS A 21 7.145 1.747 -3.695 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.976 1.229 -5.929 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.993 2.923 -6.376 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.784 3.344 -4.704 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.770 1.648 -4.263 1.00 0.00 H new ATOM 0 HD2 LYS A 21 10.514 0.977 -6.465 1.00 0.00 H new ATOM 0 HD3 LYS A 21 10.260 2.586 -7.111 1.00 0.00 H new ATOM 0 HE2 LYS A 21 12.297 1.845 -4.972 1.00 0.00 H new ATOM 0 HE3 LYS A 21 12.659 2.126 -6.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 13.127 4.093 -5.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 11.794 4.407 -6.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 11.560 4.120 -4.746 1.00 0.00 H new ATOM 122 N SER A 22 7.575 3.795 -2.422 1.00 0.00 N ATOM 123 CA SER A 22 7.938 4.962 -1.628 1.00 0.00 C ATOM 124 C SER A 22 9.196 5.622 -2.183 1.00 0.00 C ATOM 125 O SER A 22 10.162 4.926 -2.510 1.00 0.00 O ATOM 126 CB SER A 22 8.171 4.565 -0.169 1.00 0.00 C ATOM 127 OG SER A 22 8.564 5.683 0.606 1.00 0.00 O ATOM 0 H SER A 22 7.406 2.952 -1.873 1.00 0.00 H new ATOM 0 HA SER A 22 7.113 5.673 -1.679 1.00 0.00 H new ATOM 0 HB2 SER A 22 7.259 4.134 0.244 1.00 0.00 H new ATOM 0 HB3 SER A 22 8.940 3.794 -0.117 1.00 0.00 H new ATOM 0 HG SER A 22 9.366 5.458 1.122 1.00 0.00 H new ATOM 133 N PRO A 23 9.206 6.969 -2.281 1.00 0.00 N ATOM 134 CA PRO A 23 10.349 7.725 -2.808 1.00 0.00 C ATOM 135 C PRO A 23 11.683 7.261 -2.232 1.00 0.00 C ATOM 136 O PRO A 23 12.645 7.049 -2.974 1.00 0.00 O ATOM 137 CB PRO A 23 10.050 9.158 -2.374 1.00 0.00 C ATOM 138 CG PRO A 23 8.563 9.227 -2.314 1.00 0.00 C ATOM 139 CD PRO A 23 8.101 7.864 -1.875 1.00 0.00 C ATOM 0 HA PRO A 23 10.454 7.599 -3.886 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.497 9.381 -1.405 1.00 0.00 H new ATOM 0 HB3 PRO A 23 10.453 9.880 -3.084 1.00 0.00 H new ATOM 0 HG2 PRO A 23 8.236 9.994 -1.612 1.00 0.00 H new ATOM 0 HG3 PRO A 23 8.145 9.486 -3.287 1.00 0.00 H new ATOM 0 HD2 PRO A 23 7.931 7.827 -0.799 1.00 0.00 H new ATOM 0 HD3 PRO A 23 7.163 7.585 -2.356 1.00 0.00 H new ATOM 147 N ASP A 24 11.737 7.106 -0.912 1.00 0.00 N ATOM 148 CA ASP A 24 12.958 6.665 -0.242 1.00 0.00 C ATOM 149 C ASP A 24 13.522 5.424 -0.921 1.00 0.00 C ATOM 150 O ASP A 24 14.733 5.201 -0.932 1.00 0.00 O ATOM 151 CB ASP A 24 12.680 6.374 1.234 1.00 0.00 C ATOM 152 CG ASP A 24 12.172 7.595 1.978 1.00 0.00 C ATOM 153 OD1 ASP A 24 13.007 8.374 2.481 1.00 0.00 O ATOM 154 OD2 ASP A 24 10.937 7.771 2.055 1.00 0.00 O ATOM 0 H ASP A 24 10.951 7.279 -0.285 1.00 0.00 H new ATOM 0 HA ASP A 24 13.695 7.465 -0.311 1.00 0.00 H new ATOM 0 HB2 ASP A 24 11.945 5.573 1.311 1.00 0.00 H new ATOM 0 HB3 ASP A 24 13.593 6.016 1.709 1.00 0.00 H new ATOM 159 N GLY A 25 12.628 4.618 -1.488 1.00 0.00 N ATOM 160 CA GLY A 25 13.040 3.410 -2.175 1.00 0.00 C ATOM 161 C GLY A 25 12.441 2.170 -1.550 1.00 0.00 C ATOM 162 O GLY A 25 13.119 1.152 -1.403 1.00 0.00 O ATOM 0 H GLY A 25 11.621 4.783 -1.483 1.00 0.00 H new ATOM 0 HA2 GLY A 25 12.742 3.469 -3.222 1.00 0.00 H new ATOM 0 HA3 GLY A 25 14.127 3.336 -2.157 1.00 0.00 H new ATOM 166 N ARG A 26 11.166 2.252 -1.189 1.00 0.00 N ATOM 167 CA ARG A 26 10.479 1.127 -0.561 1.00 0.00 C ATOM 168 C ARG A 26 9.205 0.772 -1.317 1.00 0.00 C ATOM 169 O ARG A 26 8.739 1.537 -2.155 1.00 0.00 O ATOM 170 CB ARG A 26 10.128 1.463 0.889 1.00 0.00 C ATOM 171 CG ARG A 26 11.161 2.327 1.593 1.00 0.00 C ATOM 172 CD ARG A 26 12.489 1.601 1.752 1.00 0.00 C ATOM 173 NE ARG A 26 13.513 2.459 2.343 1.00 0.00 N ATOM 174 CZ ARG A 26 14.756 2.059 2.591 1.00 0.00 C ATOM 175 NH1 ARG A 26 15.125 0.816 2.310 1.00 0.00 N ATOM 176 NH2 ARG A 26 15.633 2.901 3.123 1.00 0.00 N ATOM 0 H ARG A 26 10.588 3.082 -1.319 1.00 0.00 H new ATOM 0 HA ARG A 26 11.153 0.270 -0.586 1.00 0.00 H new ATOM 0 HB2 ARG A 26 9.166 1.976 0.909 1.00 0.00 H new ATOM 0 HB3 ARG A 26 10.006 0.534 1.447 1.00 0.00 H new ATOM 0 HG2 ARG A 26 11.314 3.245 1.026 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.785 2.617 2.574 1.00 0.00 H new ATOM 0 HD2 ARG A 26 12.348 0.720 2.378 1.00 0.00 H new ATOM 0 HD3 ARG A 26 12.829 1.249 0.778 1.00 0.00 H new ATOM 0 HE ARG A 26 13.260 3.419 2.578 1.00 0.00 H new ATOM 0 HH11 ARG A 26 14.454 0.165 1.903 1.00 0.00 H new ATOM 0 HH12 ARG A 26 16.080 0.512 2.501 1.00 0.00 H new ATOM 0 HH21 ARG A 26 15.354 3.857 3.342 1.00 0.00 H new ATOM 0 HH22 ARG A 26 16.586 2.592 3.313 1.00 0.00 H new ATOM 190 N THR A 27 8.657 -0.400 -1.022 1.00 0.00 N ATOM 191 CA THR A 27 7.425 -0.851 -1.654 1.00 0.00 C ATOM 192 C THR A 27 6.266 -0.740 -0.672 1.00 0.00 C ATOM 193 O THR A 27 6.135 -1.558 0.240 1.00 0.00 O ATOM 194 CB THR A 27 7.542 -2.309 -2.145 1.00 0.00 C ATOM 195 OG1 THR A 27 8.634 -2.428 -3.065 1.00 0.00 O ATOM 196 CG2 THR A 27 6.256 -2.764 -2.818 1.00 0.00 C ATOM 0 H THR A 27 9.048 -1.057 -0.347 1.00 0.00 H new ATOM 0 HA THR A 27 7.242 -0.212 -2.518 1.00 0.00 H new ATOM 0 HB THR A 27 7.722 -2.945 -1.279 1.00 0.00 H new ATOM 0 HG1 THR A 27 8.704 -3.356 -3.372 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.366 -3.795 -3.154 1.00 0.00 H new ATOM 0 HG22 THR A 27 5.431 -2.700 -2.108 1.00 0.00 H new ATOM 0 HG23 THR A 27 6.047 -2.123 -3.675 1.00 0.00 H new ATOM 204 N TYR A 28 5.424 0.271 -0.861 1.00 0.00 N ATOM 205 CA TYR A 28 4.290 0.490 0.029 1.00 0.00 C ATOM 206 C TYR A 28 2.969 0.233 -0.687 1.00 0.00 C ATOM 207 O TYR A 28 2.921 0.157 -1.916 1.00 0.00 O ATOM 208 CB TYR A 28 4.326 1.914 0.593 1.00 0.00 C ATOM 209 CG TYR A 28 3.749 2.966 -0.331 1.00 0.00 C ATOM 210 CD1 TYR A 28 4.514 3.520 -1.349 1.00 0.00 C ATOM 211 CD2 TYR A 28 2.443 3.414 -0.174 1.00 0.00 C ATOM 212 CE1 TYR A 28 3.993 4.493 -2.184 1.00 0.00 C ATOM 213 CE2 TYR A 28 1.914 4.381 -1.006 1.00 0.00 C ATOM 214 CZ TYR A 28 2.693 4.919 -2.008 1.00 0.00 C ATOM 215 OH TYR A 28 2.170 5.886 -2.838 1.00 0.00 O ATOM 0 H TYR A 28 5.505 0.949 -1.619 1.00 0.00 H new ATOM 0 HA TYR A 28 4.366 -0.218 0.854 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.777 1.933 1.534 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.359 2.175 0.822 1.00 0.00 H new ATOM 0 HD1 TYR A 28 5.531 3.186 -1.491 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.831 2.999 0.613 1.00 0.00 H new ATOM 0 HE1 TYR A 28 4.601 4.917 -2.969 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.895 4.714 -0.872 1.00 0.00 H new ATOM 0 HH TYR A 28 1.536 6.440 -2.336 1.00 0.00 H new ATOM 225 N TYR A 29 1.897 0.102 0.091 1.00 0.00 N ATOM 226 CA TYR A 29 0.575 -0.155 -0.470 1.00 0.00 C ATOM 227 C TYR A 29 -0.459 0.807 0.105 1.00 0.00 C ATOM 228 O TYR A 29 -0.343 1.251 1.244 1.00 0.00 O ATOM 229 CB TYR A 29 0.154 -1.599 -0.194 1.00 0.00 C ATOM 230 CG TYR A 29 1.047 -2.629 -0.855 1.00 0.00 C ATOM 231 CD1 TYR A 29 2.295 -2.936 -0.326 1.00 0.00 C ATOM 232 CD2 TYR A 29 0.641 -3.291 -2.007 1.00 0.00 C ATOM 233 CE1 TYR A 29 3.112 -3.873 -0.926 1.00 0.00 C ATOM 234 CE2 TYR A 29 1.454 -4.231 -2.613 1.00 0.00 C ATOM 235 CZ TYR A 29 2.688 -4.518 -2.068 1.00 0.00 C ATOM 236 OH TYR A 29 3.500 -5.454 -2.668 1.00 0.00 O ATOM 0 H TYR A 29 1.919 0.169 1.109 1.00 0.00 H new ATOM 0 HA TYR A 29 0.629 0.002 -1.547 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.153 -1.769 0.883 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.870 -1.742 -0.540 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.631 -2.433 0.569 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.325 -3.068 -2.436 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.079 -4.100 -0.502 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.125 -4.738 -3.508 1.00 0.00 H new ATOM 0 HH TYR A 29 3.052 -5.815 -3.461 1.00 0.00 H new ATOM 246 N TYR A 30 -1.469 1.122 -0.699 1.00 0.00 N ATOM 247 CA TYR A 30 -2.530 2.030 -0.280 1.00 0.00 C ATOM 248 C TYR A 30 -3.890 1.346 -0.387 1.00 0.00 C ATOM 249 O TYR A 30 -4.271 0.864 -1.455 1.00 0.00 O ATOM 250 CB TYR A 30 -2.499 3.302 -1.138 1.00 0.00 C ATOM 251 CG TYR A 30 -3.703 4.206 -0.963 1.00 0.00 C ATOM 252 CD1 TYR A 30 -4.882 3.962 -1.652 1.00 0.00 C ATOM 253 CD2 TYR A 30 -3.652 5.309 -0.120 1.00 0.00 C ATOM 254 CE1 TYR A 30 -5.981 4.787 -1.502 1.00 0.00 C ATOM 255 CE2 TYR A 30 -4.745 6.140 0.034 1.00 0.00 C ATOM 256 CZ TYR A 30 -5.907 5.874 -0.657 1.00 0.00 C ATOM 257 OH TYR A 30 -6.998 6.698 -0.506 1.00 0.00 O ATOM 0 H TYR A 30 -1.575 0.761 -1.647 1.00 0.00 H new ATOM 0 HA TYR A 30 -2.367 2.305 0.762 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -1.598 3.866 -0.897 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -2.424 3.016 -2.187 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -4.942 3.113 -2.317 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -2.743 5.520 0.424 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -6.892 4.581 -2.044 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -4.689 6.994 0.693 1.00 0.00 H new ATOM 0 HH TYR A 30 -6.781 7.416 0.125 1.00 0.00 H new ATOM 267 N ASN A 31 -4.616 1.305 0.725 1.00 0.00 N ATOM 268 CA ASN A 31 -5.933 0.681 0.754 1.00 0.00 C ATOM 269 C ASN A 31 -6.994 1.624 0.202 1.00 0.00 C ATOM 270 O ASN A 31 -7.134 2.754 0.673 1.00 0.00 O ATOM 271 CB ASN A 31 -6.306 0.278 2.179 1.00 0.00 C ATOM 272 CG ASN A 31 -7.604 -0.505 2.237 1.00 0.00 C ATOM 273 OD1 ASN A 31 -8.362 -0.398 3.199 1.00 0.00 O ATOM 274 ND2 ASN A 31 -7.867 -1.299 1.204 1.00 0.00 N ATOM 0 H ASN A 31 -4.315 1.696 1.617 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.891 -0.210 0.128 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -5.503 -0.323 2.606 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -6.397 1.173 2.795 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -8.726 -1.849 1.189 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -7.210 -1.358 0.426 1.00 0.00 H new ATOM 281 N THR A 32 -7.739 1.154 -0.794 1.00 0.00 N ATOM 282 CA THR A 32 -8.791 1.960 -1.397 1.00 0.00 C ATOM 283 C THR A 32 -10.142 1.644 -0.762 1.00 0.00 C ATOM 284 O THR A 32 -11.161 2.242 -1.112 1.00 0.00 O ATOM 285 CB THR A 32 -8.875 1.739 -2.921 1.00 0.00 C ATOM 286 OG1 THR A 32 -9.976 2.477 -3.466 1.00 0.00 O ATOM 287 CG2 THR A 32 -9.034 0.265 -3.249 1.00 0.00 C ATOM 0 H THR A 32 -7.633 0.223 -1.198 1.00 0.00 H new ATOM 0 HA THR A 32 -8.540 3.005 -1.215 1.00 0.00 H new ATOM 0 HB THR A 32 -7.945 2.094 -3.366 1.00 0.00 H new ATOM 0 HG1 THR A 32 -10.627 2.664 -2.758 1.00 0.00 H new ATOM 0 HG21 THR A 32 -9.091 0.137 -4.330 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.178 -0.288 -2.862 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.948 -0.113 -2.790 1.00 0.00 H new ATOM 295 N GLU A 33 -10.140 0.701 0.176 1.00 0.00 N ATOM 296 CA GLU A 33 -11.360 0.307 0.871 1.00 0.00 C ATOM 297 C GLU A 33 -11.754 1.376 1.884 1.00 0.00 C ATOM 298 O GLU A 33 -12.794 2.023 1.749 1.00 0.00 O ATOM 299 CB GLU A 33 -11.165 -1.040 1.573 1.00 0.00 C ATOM 300 CG GLU A 33 -12.466 -1.736 1.947 1.00 0.00 C ATOM 301 CD GLU A 33 -13.231 -1.010 3.038 1.00 0.00 C ATOM 302 OE1 GLU A 33 -12.905 -1.215 4.228 1.00 0.00 O ATOM 303 OE2 GLU A 33 -14.155 -0.239 2.705 1.00 0.00 O ATOM 0 H GLU A 33 -9.305 0.195 0.472 1.00 0.00 H new ATOM 0 HA GLU A 33 -12.160 0.203 0.138 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -10.587 -1.697 0.923 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -10.575 -0.886 2.476 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -13.096 -1.818 1.061 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -12.247 -2.751 2.278 1.00 0.00 H new ATOM 310 N THR A 34 -10.917 1.556 2.903 1.00 0.00 N ATOM 311 CA THR A 34 -11.170 2.557 3.932 1.00 0.00 C ATOM 312 C THR A 34 -10.433 3.848 3.610 1.00 0.00 C ATOM 313 O THR A 34 -10.617 4.864 4.280 1.00 0.00 O ATOM 314 CB THR A 34 -10.746 2.064 5.324 1.00 0.00 C ATOM 315 OG1 THR A 34 -11.098 3.035 6.317 1.00 0.00 O ATOM 316 CG2 THR A 34 -9.248 1.799 5.378 1.00 0.00 C ATOM 0 H THR A 34 -10.059 1.021 3.037 1.00 0.00 H new ATOM 0 HA THR A 34 -12.244 2.740 3.945 1.00 0.00 H new ATOM 0 HB THR A 34 -11.270 1.130 5.525 1.00 0.00 H new ATOM 0 HG1 THR A 34 -11.009 3.935 5.940 1.00 0.00 H new ATOM 0 HG21 THR A 34 -8.976 1.451 6.375 1.00 0.00 H new ATOM 0 HG22 THR A 34 -8.987 1.037 4.644 1.00 0.00 H new ATOM 0 HG23 THR A 34 -8.708 2.719 5.154 1.00 0.00 H new ATOM 324 N LYS A 35 -9.584 3.781 2.584 1.00 0.00 N ATOM 325 CA LYS A 35 -8.814 4.935 2.127 1.00 0.00 C ATOM 326 C LYS A 35 -7.724 5.302 3.126 1.00 0.00 C ATOM 327 O LYS A 35 -7.871 6.245 3.903 1.00 0.00 O ATOM 328 CB LYS A 35 -9.737 6.135 1.889 1.00 0.00 C ATOM 329 CG LYS A 35 -11.041 5.771 1.193 1.00 0.00 C ATOM 330 CD LYS A 35 -10.807 5.315 -0.240 1.00 0.00 C ATOM 331 CE LYS A 35 -10.294 6.450 -1.113 1.00 0.00 C ATOM 332 NZ LYS A 35 -11.214 7.620 -1.102 1.00 0.00 N ATOM 0 H LYS A 35 -9.412 2.929 2.050 1.00 0.00 H new ATOM 0 HA LYS A 35 -8.335 4.664 1.186 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -9.964 6.604 2.846 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -9.209 6.876 1.289 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -11.542 4.979 1.750 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -11.708 6.633 1.196 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -10.088 4.495 -0.249 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.737 4.928 -0.656 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -9.309 6.760 -0.764 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -10.172 6.094 -2.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -11.006 8.232 -1.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -12.198 7.288 -1.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -11.081 8.158 -0.222 1.00 0.00 H new ATOM 346 N GLN A 36 -6.627 4.551 3.099 1.00 0.00 N ATOM 347 CA GLN A 36 -5.510 4.805 4.003 1.00 0.00 C ATOM 348 C GLN A 36 -4.206 4.274 3.412 1.00 0.00 C ATOM 349 O GLN A 36 -4.220 3.449 2.499 1.00 0.00 O ATOM 350 CB GLN A 36 -5.783 4.175 5.375 1.00 0.00 C ATOM 351 CG GLN A 36 -5.193 2.783 5.562 1.00 0.00 C ATOM 352 CD GLN A 36 -3.861 2.799 6.284 1.00 0.00 C ATOM 353 OE1 GLN A 36 -3.021 1.925 6.083 1.00 0.00 O ATOM 354 NE2 GLN A 36 -3.666 3.797 7.130 1.00 0.00 N ATOM 0 H GLN A 36 -6.488 3.765 2.464 1.00 0.00 H new ATOM 0 HA GLN A 36 -5.407 5.882 4.133 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -5.383 4.832 6.148 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -6.861 4.122 5.528 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -5.897 2.168 6.123 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -5.066 2.314 4.586 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -4.392 4.500 7.265 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -2.789 3.863 7.647 1.00 0.00 H new ATOM 363 N SER A 37 -3.084 4.753 3.937 1.00 0.00 N ATOM 364 CA SER A 37 -1.773 4.331 3.458 1.00 0.00 C ATOM 365 C SER A 37 -1.120 3.369 4.446 1.00 0.00 C ATOM 366 O SER A 37 -1.105 3.619 5.651 1.00 0.00 O ATOM 367 CB SER A 37 -0.878 5.551 3.245 1.00 0.00 C ATOM 368 OG SER A 37 -1.556 6.555 2.510 1.00 0.00 O ATOM 0 H SER A 37 -3.056 5.435 4.695 1.00 0.00 H new ATOM 0 HA SER A 37 -1.903 3.812 2.508 1.00 0.00 H new ATOM 0 HB2 SER A 37 -0.565 5.950 4.210 1.00 0.00 H new ATOM 0 HB3 SER A 37 0.027 5.255 2.714 1.00 0.00 H new ATOM 0 HG SER A 37 -1.241 6.550 1.582 1.00 0.00 H new ATOM 374 N THR A 38 -0.574 2.271 3.926 1.00 0.00 N ATOM 375 CA THR A 38 0.068 1.268 4.769 1.00 0.00 C ATOM 376 C THR A 38 1.429 0.847 4.217 1.00 0.00 C ATOM 377 O THR A 38 1.716 1.014 3.029 1.00 0.00 O ATOM 378 CB THR A 38 -0.816 0.016 4.913 1.00 0.00 C ATOM 379 OG1 THR A 38 -0.327 -0.811 5.974 1.00 0.00 O ATOM 380 CG2 THR A 38 -0.840 -0.782 3.616 1.00 0.00 C ATOM 0 H THR A 38 -0.564 2.055 2.929 1.00 0.00 H new ATOM 0 HA THR A 38 0.211 1.731 5.745 1.00 0.00 H new ATOM 0 HB THR A 38 -1.831 0.341 5.143 1.00 0.00 H new ATOM 0 HG1 THR A 38 -0.896 -1.604 6.060 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.471 -1.662 3.742 1.00 0.00 H new ATOM 0 HG22 THR A 38 -1.239 -0.161 2.814 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.173 -1.095 3.363 1.00 0.00 H new ATOM 388 N TRP A 39 2.258 0.285 5.094 1.00 0.00 N ATOM 389 CA TRP A 39 3.591 -0.178 4.722 1.00 0.00 C ATOM 390 C TRP A 39 3.622 -1.698 4.616 1.00 0.00 C ATOM 391 O TRP A 39 2.965 -2.395 5.390 1.00 0.00 O ATOM 392 CB TRP A 39 4.618 0.275 5.763 1.00 0.00 C ATOM 393 CG TRP A 39 5.032 1.708 5.635 1.00 0.00 C ATOM 394 CD1 TRP A 39 4.667 2.748 6.442 1.00 0.00 C ATOM 395 CD2 TRP A 39 5.909 2.253 4.648 1.00 0.00 C ATOM 396 NE1 TRP A 39 5.265 3.910 6.012 1.00 0.00 N ATOM 397 CE2 TRP A 39 6.032 3.630 4.909 1.00 0.00 C ATOM 398 CE3 TRP A 39 6.600 1.706 3.566 1.00 0.00 C ATOM 399 CZ2 TRP A 39 6.823 4.467 4.125 1.00 0.00 C ATOM 400 CZ3 TRP A 39 7.382 2.536 2.790 1.00 0.00 C ATOM 401 CH2 TRP A 39 7.491 3.901 3.072 1.00 0.00 C ATOM 0 H TRP A 39 2.026 0.139 6.076 1.00 0.00 H new ATOM 0 HA TRP A 39 3.840 0.253 3.752 1.00 0.00 H new ATOM 0 HB2 TRP A 39 4.204 0.116 6.759 1.00 0.00 H new ATOM 0 HB3 TRP A 39 5.503 -0.356 5.682 1.00 0.00 H new ATOM 0 HD1 TRP A 39 4.006 2.670 7.293 1.00 0.00 H new ATOM 0 HE1 TRP A 39 5.156 4.828 6.442 1.00 0.00 H new ATOM 0 HE3 TRP A 39 6.524 0.653 3.340 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 6.906 5.522 4.340 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 7.920 2.124 1.949 1.00 0.00 H new ATOM 0 HH2 TRP A 39 8.115 4.522 2.446 1.00 0.00 H new ATOM 478 N PRO B 6 -1.594 7.662 -4.815 1.00 0.00 N ATOM 479 CA PRO B 6 -1.895 7.548 -3.387 1.00 0.00 C ATOM 480 C PRO B 6 -0.764 8.089 -2.514 1.00 0.00 C ATOM 481 O PRO B 6 0.406 8.024 -2.893 1.00 0.00 O ATOM 482 CB PRO B 6 -2.063 6.038 -3.165 1.00 0.00 C ATOM 483 CG PRO B 6 -2.003 5.414 -4.522 1.00 0.00 C ATOM 484 CD PRO B 6 -1.218 6.362 -5.378 1.00 0.00 C ATOM 0 HA PRO B 6 -2.776 8.129 -3.114 1.00 0.00 H new ATOM 0 HB2 PRO B 6 -1.275 5.648 -2.521 1.00 0.00 H new ATOM 0 HB3 PRO B 6 -3.012 5.819 -2.676 1.00 0.00 H new ATOM 0 HG2 PRO B 6 -1.523 4.436 -4.481 1.00 0.00 H new ATOM 0 HG3 PRO B 6 -3.004 5.261 -4.926 1.00 0.00 H new ATOM 0 HD2 PRO B 6 -0.145 6.182 -5.308 1.00 0.00 H new ATOM 0 HD3 PRO B 6 -1.487 6.280 -6.431 1.00 0.00 H new ATOM 492 N PRO B 7 -1.097 8.622 -1.321 1.00 0.00 N ATOM 493 CA PRO B 7 -0.105 9.186 -0.408 1.00 0.00 C ATOM 494 C PRO B 7 0.652 8.108 0.354 1.00 0.00 C ATOM 495 O PRO B 7 0.112 7.035 0.627 1.00 0.00 O ATOM 496 CB PRO B 7 -0.947 10.032 0.541 1.00 0.00 C ATOM 497 CG PRO B 7 -2.271 9.350 0.587 1.00 0.00 C ATOM 498 CD PRO B 7 -2.459 8.676 -0.750 1.00 0.00 C ATOM 0 HA PRO B 7 0.665 9.753 -0.931 1.00 0.00 H new ATOM 0 HB2 PRO B 7 -0.495 10.084 1.531 1.00 0.00 H new ATOM 0 HB3 PRO B 7 -1.042 11.056 0.179 1.00 0.00 H new ATOM 0 HG2 PRO B 7 -2.302 8.620 1.396 1.00 0.00 H new ATOM 0 HG3 PRO B 7 -3.070 10.068 0.774 1.00 0.00 H new ATOM 0 HD2 PRO B 7 -2.884 7.679 -0.637 1.00 0.00 H new ATOM 0 HD3 PRO B 7 -3.137 9.241 -1.389 1.00 0.00 H new ATOM 506 N LEU B 8 1.904 8.390 0.687 1.00 0.00 N ATOM 507 CA LEU B 8 2.730 7.434 1.411 1.00 0.00 C ATOM 508 C LEU B 8 2.361 7.422 2.898 1.00 0.00 C ATOM 509 O LEU B 8 1.996 8.456 3.456 1.00 0.00 O ATOM 510 CB LEU B 8 4.204 7.817 1.229 1.00 0.00 C ATOM 511 CG LEU B 8 5.218 6.887 1.883 1.00 0.00 C ATOM 512 CD1 LEU B 8 5.347 5.620 1.061 1.00 0.00 C ATOM 513 CD2 LEU B 8 6.566 7.579 2.021 1.00 0.00 C ATOM 0 H LEU B 8 2.369 9.271 0.468 1.00 0.00 H new ATOM 0 HA LEU B 8 2.560 6.433 1.016 1.00 0.00 H new ATOM 0 HB2 LEU B 8 4.418 7.864 0.161 1.00 0.00 H new ATOM 0 HB3 LEU B 8 4.351 8.821 1.628 1.00 0.00 H new ATOM 0 HG LEU B 8 4.871 6.627 2.883 1.00 0.00 H new ATOM 0 HD11 LEU B 8 6.073 4.955 1.529 1.00 0.00 H new ATOM 0 HD12 LEU B 8 4.379 5.121 1.007 1.00 0.00 H new ATOM 0 HD13 LEU B 8 5.682 5.872 0.055 1.00 0.00 H new ATOM 0 HD21 LEU B 8 7.277 6.899 2.490 1.00 0.00 H new ATOM 0 HD22 LEU B 8 6.932 7.863 1.034 1.00 0.00 H new ATOM 0 HD23 LEU B 8 6.456 8.471 2.638 1.00 0.00 H new ATOM 525 N PRO B 9 2.455 6.249 3.565 1.00 0.00 N ATOM 526 CA PRO B 9 2.150 6.121 4.990 1.00 0.00 C ATOM 527 C PRO B 9 3.301 6.611 5.863 1.00 0.00 C ATOM 528 O PRO B 9 4.462 6.515 5.468 1.00 0.00 O ATOM 529 CB PRO B 9 1.930 4.613 5.196 1.00 0.00 C ATOM 530 CG PRO B 9 2.101 3.974 3.853 1.00 0.00 C ATOM 531 CD PRO B 9 2.837 4.956 2.992 1.00 0.00 C ATOM 0 HA PRO B 9 1.286 6.723 5.272 1.00 0.00 H new ATOM 0 HB2 PRO B 9 2.646 4.210 5.912 1.00 0.00 H new ATOM 0 HB3 PRO B 9 0.935 4.417 5.596 1.00 0.00 H new ATOM 0 HG2 PRO B 9 2.659 3.041 3.938 1.00 0.00 H new ATOM 0 HG3 PRO B 9 1.133 3.728 3.417 1.00 0.00 H new ATOM 0 HD2 PRO B 9 3.915 4.799 3.032 1.00 0.00 H new ATOM 0 HD3 PRO B 9 2.542 4.875 1.946 1.00 0.00 H new ATOM 539 N PRO B 10 3.004 7.144 7.060 1.00 0.00 N ATOM 540 CA PRO B 10 4.034 7.633 7.970 1.00 0.00 C ATOM 541 C PRO B 10 4.670 6.505 8.778 1.00 0.00 C ATOM 542 O PRO B 10 5.488 5.757 8.201 1.00 0.00 O ATOM 543 CB PRO B 10 3.259 8.584 8.877 1.00 0.00 C ATOM 544 CG PRO B 10 1.888 8.002 8.944 1.00 0.00 C ATOM 545 CD PRO B 10 1.647 7.317 7.620 1.00 0.00 C ATOM 546 OXT PRO B 10 4.348 6.379 9.978 1.00 0.00 O ATOM 0 HA PRO B 10 4.867 8.104 7.448 1.00 0.00 H new ATOM 0 HB2 PRO B 10 3.712 8.647 9.866 1.00 0.00 H new ATOM 0 HB3 PRO B 10 3.242 9.595 8.470 1.00 0.00 H new ATOM 0 HG2 PRO B 10 1.808 7.293 9.768 1.00 0.00 H new ATOM 0 HG3 PRO B 10 1.145 8.780 9.119 1.00 0.00 H new ATOM 0 HD2 PRO B 10 1.143 6.359 7.751 1.00 0.00 H new ATOM 0 HD3 PRO B 10 1.018 7.921 6.966 1.00 0.00 H new