USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 201 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 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 HIS : no HD1:sc= -0.0368 X(o=-0.037,f=0) USER MOD Single : A 67 GLN : amide:sc= -0.0787 K(o=-0.079,f=-1.5!) USER MOD Single : A 69 HIS : no HD1:sc= -0.212 K(o=-0.21,f=-1.4) USER MOD Single : A 75 GLN : amide:sc= -0.382 X(o=-0.38,f=-0.018) USER MOD Single : A 77 HIS : no HD1:sc= -0.0443 X(o=-0.044,f=-0.021) USER MOD Single : A 83 GLN : amide:sc=-0.00165 X(o=-0.0017,f=-0.067) USER MOD Single : A 85 HIS : no HD1:sc= -0.181 X(o=-0.18,f=-0.057) USER MOD Single : A 91 GLN : amide:sc= -0.588 X(o=-0.59,f=-0.9) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 57 18.382 1.078 -4.781 1.00 0.00 N ATOM 2 CA TRP A 57 18.581 1.365 -6.227 1.00 0.00 C ATOM 3 C TRP A 57 17.864 0.331 -7.095 1.00 0.00 C ATOM 4 O TRP A 57 16.931 -0.329 -6.638 1.00 0.00 O ATOM 5 CB TRP A 57 20.087 1.373 -6.519 1.00 0.00 C ATOM 6 CG TRP A 57 20.744 0.037 -6.346 1.00 0.00 C ATOM 7 CD1 TRP A 57 20.755 -0.731 -5.218 1.00 0.00 C ATOM 8 CD2 TRP A 57 21.491 -0.684 -7.331 1.00 0.00 C ATOM 9 NE1 TRP A 57 21.464 -1.887 -5.441 1.00 0.00 N ATOM 10 CE2 TRP A 57 21.925 -1.882 -6.732 1.00 0.00 C ATOM 11 CE3 TRP A 57 21.835 -0.435 -8.663 1.00 0.00 C ATOM 12 CZ2 TRP A 57 22.685 -2.826 -7.419 1.00 0.00 C ATOM 13 CZ3 TRP A 57 22.589 -1.373 -9.344 1.00 0.00 C ATOM 14 CH2 TRP A 57 23.005 -2.556 -8.720 1.00 0.00 C ATOM 0 HA TRP A 57 18.154 2.339 -6.468 1.00 0.00 H new ATOM 0 HB2 TRP A 57 20.248 1.717 -7.541 1.00 0.00 H new ATOM 0 HB3 TRP A 57 20.572 2.094 -5.860 1.00 0.00 H new ATOM 0 HD1 TRP A 57 20.276 -0.469 -4.286 1.00 0.00 H new ATOM 0 HE1 TRP A 57 21.621 -2.628 -4.758 1.00 0.00 H new ATOM 0 HE3 TRP A 57 21.517 0.474 -9.152 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 23.010 -3.738 -6.941 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 22.861 -1.191 -10.373 1.00 0.00 H new ATOM 0 HH2 TRP A 57 23.591 -3.270 -9.279 1.00 0.00 H new ATOM 25 N GLY A 58 18.296 0.201 -8.348 1.00 0.00 N ATOM 26 CA GLY A 58 17.677 -0.748 -9.262 1.00 0.00 C ATOM 27 C GLY A 58 17.403 -2.099 -8.626 1.00 0.00 C ATOM 28 O GLY A 58 16.259 -2.419 -8.304 1.00 0.00 O ATOM 0 H GLY A 58 19.066 0.737 -8.748 1.00 0.00 H new ATOM 0 HA2 GLY A 58 16.740 -0.330 -9.630 1.00 0.00 H new ATOM 0 HA3 GLY A 58 18.326 -0.886 -10.127 1.00 0.00 H new ATOM 32 N GLN A 59 18.452 -2.895 -8.446 1.00 0.00 N ATOM 33 CA GLN A 59 18.313 -4.217 -7.846 1.00 0.00 C ATOM 34 C GLN A 59 18.625 -4.174 -6.352 1.00 0.00 C ATOM 35 O GLN A 59 19.363 -3.305 -5.889 1.00 0.00 O ATOM 36 CB GLN A 59 19.238 -5.216 -8.547 1.00 0.00 C ATOM 37 CG GLN A 59 20.715 -4.949 -8.312 1.00 0.00 C ATOM 38 CD GLN A 59 21.602 -6.042 -8.876 1.00 0.00 C ATOM 39 OE1 GLN A 59 22.236 -6.789 -8.131 1.00 0.00 O ATOM 40 NE2 GLN A 59 21.650 -6.141 -10.200 1.00 0.00 N ATOM 0 H GLN A 59 19.407 -2.648 -8.707 1.00 0.00 H new ATOM 0 HA GLN A 59 17.279 -4.540 -7.971 1.00 0.00 H new ATOM 0 HB2 GLN A 59 19.000 -6.222 -8.202 1.00 0.00 H new ATOM 0 HB3 GLN A 59 19.039 -5.192 -9.618 1.00 0.00 H new ATOM 0 HG2 GLN A 59 20.985 -3.996 -8.767 1.00 0.00 H new ATOM 0 HG3 GLN A 59 20.898 -4.854 -7.242 1.00 0.00 H new ATOM 0 HE21 GLN A 59 21.108 -5.500 -10.779 1.00 0.00 H new ATOM 0 HE22 GLN A 59 22.229 -6.858 -10.637 1.00 0.00 H new ATOM 49 N PRO A 60 18.065 -5.117 -5.575 1.00 0.00 N ATOM 50 CA PRO A 60 18.289 -5.181 -4.128 1.00 0.00 C ATOM 51 C PRO A 60 19.737 -5.511 -3.780 1.00 0.00 C ATOM 52 O PRO A 60 20.430 -6.185 -4.542 1.00 0.00 O ATOM 53 CB PRO A 60 17.361 -6.308 -3.667 1.00 0.00 C ATOM 54 CG PRO A 60 17.136 -7.142 -4.881 1.00 0.00 C ATOM 55 CD PRO A 60 17.172 -6.192 -6.044 1.00 0.00 C ATOM 0 HA PRO A 60 18.089 -4.224 -3.646 1.00 0.00 H new ATOM 0 HB2 PRO A 60 17.816 -6.891 -2.866 1.00 0.00 H new ATOM 0 HB3 PRO A 60 16.422 -5.913 -3.280 1.00 0.00 H new ATOM 0 HG2 PRO A 60 17.906 -7.907 -4.978 1.00 0.00 H new ATOM 0 HG3 PRO A 60 16.178 -7.659 -4.828 1.00 0.00 H new ATOM 0 HD2 PRO A 60 17.558 -6.672 -6.944 1.00 0.00 H new ATOM 0 HD3 PRO A 60 16.179 -5.813 -6.285 1.00 0.00 H new ATOM 63 N HIS A 61 20.186 -5.031 -2.626 1.00 0.00 N ATOM 64 CA HIS A 61 21.552 -5.275 -2.176 1.00 0.00 C ATOM 65 C HIS A 61 21.580 -6.322 -1.067 1.00 0.00 C ATOM 66 O HIS A 61 22.545 -7.075 -0.936 1.00 0.00 O ATOM 67 CB HIS A 61 22.188 -3.975 -1.682 1.00 0.00 C ATOM 68 CG HIS A 61 23.673 -4.064 -1.507 1.00 0.00 C ATOM 69 ND1 HIS A 61 24.395 -3.176 -0.738 1.00 0.00 N ATOM 70 CD2 HIS A 61 24.573 -4.945 -2.006 1.00 0.00 C ATOM 71 CE1 HIS A 61 25.674 -3.505 -0.773 1.00 0.00 C ATOM 72 NE2 HIS A 61 25.808 -4.574 -1.534 1.00 0.00 N ATOM 0 H HIS A 61 19.624 -4.471 -1.985 1.00 0.00 H new ATOM 0 HA HIS A 61 22.125 -5.653 -3.023 1.00 0.00 H new ATOM 0 HB2 HIS A 61 21.961 -3.177 -2.389 1.00 0.00 H new ATOM 0 HB3 HIS A 61 21.734 -3.697 -0.731 1.00 0.00 H new ATOM 0 HD2 HIS A 61 24.359 -5.782 -2.654 1.00 0.00 H new ATOM 0 HE1 HIS A 61 26.474 -2.987 -0.265 1.00 0.00 H new ATOM 0 HE2 HIS A 61 26.687 -5.049 -1.739 1.00 0.00 H new ATOM 81 N GLY A 62 20.516 -6.363 -0.272 1.00 0.00 N ATOM 82 CA GLY A 62 20.438 -7.322 0.815 1.00 0.00 C ATOM 83 C GLY A 62 19.184 -8.171 0.752 1.00 0.00 C ATOM 84 O GLY A 62 19.229 -9.375 1.000 1.00 0.00 O ATOM 0 H GLY A 62 19.706 -5.749 -0.361 1.00 0.00 H new ATOM 0 HA2 GLY A 62 21.314 -7.971 0.786 1.00 0.00 H new ATOM 0 HA3 GLY A 62 20.466 -6.791 1.766 1.00 0.00 H new ATOM 88 N GLY A 63 18.062 -7.541 0.417 1.00 0.00 N ATOM 89 CA GLY A 63 16.807 -8.263 0.327 1.00 0.00 C ATOM 90 C GLY A 63 15.666 -7.384 -0.149 1.00 0.00 C ATOM 91 O GLY A 63 14.985 -6.747 0.656 1.00 0.00 O ATOM 0 H GLY A 63 18.000 -6.545 0.207 1.00 0.00 H new ATOM 0 HA2 GLY A 63 16.923 -9.104 -0.356 1.00 0.00 H new ATOM 0 HA3 GLY A 63 16.559 -8.678 1.304 1.00 0.00 H new ATOM 95 N GLY A 64 15.456 -7.349 -1.461 1.00 0.00 N ATOM 96 CA GLY A 64 14.389 -6.540 -2.021 1.00 0.00 C ATOM 97 C GLY A 64 14.542 -5.069 -1.691 1.00 0.00 C ATOM 98 O GLY A 64 15.587 -4.640 -1.202 1.00 0.00 O ATOM 0 H GLY A 64 16.006 -7.867 -2.147 1.00 0.00 H new ATOM 0 HA2 GLY A 64 14.372 -6.666 -3.104 1.00 0.00 H new ATOM 0 HA3 GLY A 64 13.431 -6.896 -1.643 1.00 0.00 H new ATOM 102 N TRP A 65 13.499 -4.294 -1.968 1.00 0.00 N ATOM 103 CA TRP A 65 13.520 -2.859 -1.706 1.00 0.00 C ATOM 104 C TRP A 65 12.125 -2.352 -1.357 1.00 0.00 C ATOM 105 O TRP A 65 11.821 -2.088 -0.194 1.00 0.00 O ATOM 106 CB TRP A 65 14.065 -2.098 -2.923 1.00 0.00 C ATOM 107 CG TRP A 65 13.859 -2.817 -4.224 1.00 0.00 C ATOM 108 CD1 TRP A 65 14.438 -3.992 -4.610 1.00 0.00 C ATOM 109 CD2 TRP A 65 13.016 -2.409 -5.308 1.00 0.00 C ATOM 110 NE1 TRP A 65 14.004 -4.342 -5.864 1.00 0.00 N ATOM 111 CE2 TRP A 65 13.132 -3.386 -6.316 1.00 0.00 C ATOM 112 CE3 TRP A 65 12.174 -1.315 -5.524 1.00 0.00 C ATOM 113 CZ2 TRP A 65 12.437 -3.301 -7.519 1.00 0.00 C ATOM 114 CZ3 TRP A 65 11.485 -1.232 -6.720 1.00 0.00 C ATOM 115 CH2 TRP A 65 11.620 -2.219 -7.703 1.00 0.00 C ATOM 0 H TRP A 65 12.628 -4.635 -2.374 1.00 0.00 H new ATOM 0 HA TRP A 65 14.177 -2.681 -0.855 1.00 0.00 H new ATOM 0 HB2 TRP A 65 13.582 -1.122 -2.977 1.00 0.00 H new ATOM 0 HB3 TRP A 65 15.131 -1.919 -2.781 1.00 0.00 H new ATOM 0 HD1 TRP A 65 15.136 -4.563 -4.015 1.00 0.00 H new ATOM 0 HE1 TRP A 65 14.285 -5.178 -6.377 1.00 0.00 H new ATOM 0 HE3 TRP A 65 12.063 -0.549 -4.771 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 12.539 -4.061 -8.279 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 10.831 -0.391 -6.899 1.00 0.00 H new ATOM 0 HH2 TRP A 65 11.068 -2.125 -8.626 1.00 0.00 H new ATOM 126 N GLY A 66 11.284 -2.221 -2.373 1.00 0.00 N ATOM 127 CA GLY A 66 9.928 -1.748 -2.162 1.00 0.00 C ATOM 128 C GLY A 66 8.894 -2.836 -2.377 1.00 0.00 C ATOM 129 O GLY A 66 7.761 -2.725 -1.908 1.00 0.00 O ATOM 0 H GLY A 66 11.516 -2.434 -3.343 1.00 0.00 H new ATOM 0 HA2 GLY A 66 9.836 -1.359 -1.148 1.00 0.00 H new ATOM 0 HA3 GLY A 66 9.726 -0.920 -2.841 1.00 0.00 H new ATOM 133 N GLN A 67 9.282 -3.892 -3.089 1.00 0.00 N ATOM 134 CA GLN A 67 8.377 -5.003 -3.363 1.00 0.00 C ATOM 135 C GLN A 67 7.866 -5.624 -2.065 1.00 0.00 C ATOM 136 O GLN A 67 8.527 -5.550 -1.029 1.00 0.00 O ATOM 137 CB GLN A 67 9.083 -6.065 -4.208 1.00 0.00 C ATOM 138 CG GLN A 67 10.245 -6.738 -3.493 1.00 0.00 C ATOM 139 CD GLN A 67 11.179 -7.454 -4.449 1.00 0.00 C ATOM 140 OE1 GLN A 67 11.283 -7.094 -5.621 1.00 0.00 O ATOM 141 NE2 GLN A 67 11.866 -8.476 -3.950 1.00 0.00 N ATOM 0 H GLN A 67 10.216 -4.000 -3.485 1.00 0.00 H new ATOM 0 HA GLN A 67 7.523 -4.615 -3.918 1.00 0.00 H new ATOM 0 HB2 GLN A 67 8.359 -6.825 -4.501 1.00 0.00 H new ATOM 0 HB3 GLN A 67 9.450 -5.603 -5.125 1.00 0.00 H new ATOM 0 HG2 GLN A 67 10.806 -5.989 -2.934 1.00 0.00 H new ATOM 0 HG3 GLN A 67 9.856 -7.452 -2.767 1.00 0.00 H new ATOM 0 HE21 GLN A 67 11.749 -8.740 -2.972 1.00 0.00 H new ATOM 0 HE22 GLN A 67 12.511 -8.996 -4.545 1.00 0.00 H new ATOM 150 N PRO A 68 6.676 -6.248 -2.104 1.00 0.00 N ATOM 151 CA PRO A 68 6.078 -6.884 -0.925 1.00 0.00 C ATOM 152 C PRO A 68 6.919 -8.042 -0.402 1.00 0.00 C ATOM 153 O PRO A 68 7.717 -8.626 -1.136 1.00 0.00 O ATOM 154 CB PRO A 68 4.729 -7.401 -1.433 1.00 0.00 C ATOM 155 CG PRO A 68 4.872 -7.482 -2.913 1.00 0.00 C ATOM 156 CD PRO A 68 5.823 -6.384 -3.297 1.00 0.00 C ATOM 0 HA PRO A 68 5.995 -6.186 -0.092 1.00 0.00 H new ATOM 0 HB2 PRO A 68 4.496 -8.376 -1.006 1.00 0.00 H new ATOM 0 HB3 PRO A 68 3.919 -6.728 -1.152 1.00 0.00 H new ATOM 0 HG2 PRO A 68 5.258 -8.456 -3.215 1.00 0.00 H new ATOM 0 HG3 PRO A 68 3.908 -7.354 -3.406 1.00 0.00 H new ATOM 0 HD2 PRO A 68 6.405 -6.646 -4.181 1.00 0.00 H new ATOM 0 HD3 PRO A 68 5.297 -5.457 -3.524 1.00 0.00 H new ATOM 164 N HIS A 69 6.728 -8.375 0.870 1.00 0.00 N ATOM 165 CA HIS A 69 7.461 -9.470 1.491 1.00 0.00 C ATOM 166 C HIS A 69 6.508 -10.578 1.919 1.00 0.00 C ATOM 167 O HIS A 69 5.786 -10.444 2.908 1.00 0.00 O ATOM 168 CB HIS A 69 8.254 -8.973 2.698 1.00 0.00 C ATOM 169 CG HIS A 69 7.473 -8.067 3.598 1.00 0.00 C ATOM 170 ND1 HIS A 69 7.171 -6.760 3.276 1.00 0.00 N ATOM 171 CD2 HIS A 69 6.926 -8.287 4.818 1.00 0.00 C ATOM 172 CE1 HIS A 69 6.476 -6.215 4.258 1.00 0.00 C ATOM 173 NE2 HIS A 69 6.314 -7.120 5.204 1.00 0.00 N ATOM 0 H HIS A 69 6.071 -7.902 1.491 1.00 0.00 H new ATOM 0 HA HIS A 69 8.158 -9.869 0.754 1.00 0.00 H new ATOM 0 HB2 HIS A 69 8.600 -9.832 3.273 1.00 0.00 H new ATOM 0 HB3 HIS A 69 9.141 -8.446 2.347 1.00 0.00 H new ATOM 0 HD2 HIS A 69 6.964 -9.208 5.381 1.00 0.00 H new ATOM 0 HE1 HIS A 69 6.104 -5.201 4.282 1.00 0.00 H new ATOM 0 HE2 HIS A 69 5.814 -6.976 6.081 1.00 0.00 H new ATOM 182 N GLY A 70 6.508 -11.669 1.165 1.00 0.00 N ATOM 183 CA GLY A 70 5.636 -12.786 1.475 1.00 0.00 C ATOM 184 C GLY A 70 4.326 -12.730 0.712 1.00 0.00 C ATOM 185 O GLY A 70 3.696 -13.761 0.471 1.00 0.00 O ATOM 0 H GLY A 70 7.097 -11.801 0.343 1.00 0.00 H new ATOM 0 HA2 GLY A 70 6.149 -13.719 1.241 1.00 0.00 H new ATOM 0 HA3 GLY A 70 5.429 -12.795 2.545 1.00 0.00 H new ATOM 189 N GLY A 71 3.914 -11.525 0.330 1.00 0.00 N ATOM 190 CA GLY A 71 2.672 -11.363 -0.406 1.00 0.00 C ATOM 191 C GLY A 71 2.474 -9.947 -0.911 1.00 0.00 C ATOM 192 O GLY A 71 2.935 -9.599 -1.999 1.00 0.00 O ATOM 0 H GLY A 71 4.418 -10.658 0.517 1.00 0.00 H new ATOM 0 HA2 GLY A 71 2.663 -12.051 -1.251 1.00 0.00 H new ATOM 0 HA3 GLY A 71 1.835 -11.636 0.237 1.00 0.00 H new ATOM 196 N GLY A 72 1.785 -9.130 -0.121 1.00 0.00 N ATOM 197 CA GLY A 72 1.535 -7.753 -0.510 1.00 0.00 C ATOM 198 C GLY A 72 1.812 -6.772 0.612 1.00 0.00 C ATOM 199 O GLY A 72 2.718 -6.979 1.420 1.00 0.00 O ATOM 0 H GLY A 72 1.395 -9.397 0.783 1.00 0.00 H new ATOM 0 HA2 GLY A 72 2.158 -7.503 -1.369 1.00 0.00 H new ATOM 0 HA3 GLY A 72 0.498 -7.652 -0.829 1.00 0.00 H new ATOM 203 N TRP A 73 1.034 -5.697 0.654 1.00 0.00 N ATOM 204 CA TRP A 73 1.196 -4.668 1.677 1.00 0.00 C ATOM 205 C TRP A 73 -0.160 -4.240 2.228 1.00 0.00 C ATOM 206 O TRP A 73 -0.564 -4.660 3.312 1.00 0.00 O ATOM 207 CB TRP A 73 1.938 -3.448 1.107 1.00 0.00 C ATOM 208 CG TRP A 73 1.923 -3.379 -0.392 1.00 0.00 C ATOM 209 CD1 TRP A 73 2.428 -4.307 -1.254 1.00 0.00 C ATOM 210 CD2 TRP A 73 1.381 -2.331 -1.203 1.00 0.00 C ATOM 211 NE1 TRP A 73 2.227 -3.909 -2.550 1.00 0.00 N ATOM 212 CE2 TRP A 73 1.589 -2.696 -2.547 1.00 0.00 C ATOM 213 CE3 TRP A 73 0.737 -1.122 -0.924 1.00 0.00 C ATOM 214 CZ2 TRP A 73 1.176 -1.894 -3.609 1.00 0.00 C ATOM 215 CZ3 TRP A 73 0.329 -0.326 -1.979 1.00 0.00 C ATOM 216 CH2 TRP A 73 0.550 -0.716 -3.306 1.00 0.00 C ATOM 0 H TRP A 73 0.282 -5.514 -0.010 1.00 0.00 H new ATOM 0 HA TRP A 73 1.788 -5.090 2.489 1.00 0.00 H new ATOM 0 HB2 TRP A 73 1.488 -2.540 1.508 1.00 0.00 H new ATOM 0 HB3 TRP A 73 2.972 -3.470 1.451 1.00 0.00 H new ATOM 0 HD1 TRP A 73 2.916 -5.224 -0.958 1.00 0.00 H new ATOM 0 HE1 TRP A 73 2.507 -4.430 -3.381 1.00 0.00 H new ATOM 0 HE3 TRP A 73 0.561 -0.815 0.096 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 1.344 -2.191 -4.634 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -0.168 0.611 -1.776 1.00 0.00 H new ATOM 0 HH2 TRP A 73 0.219 -0.073 -4.108 1.00 0.00 H new ATOM 227 N GLY A 74 -0.857 -3.405 1.467 1.00 0.00 N ATOM 228 CA GLY A 74 -2.163 -2.932 1.883 1.00 0.00 C ATOM 229 C GLY A 74 -3.280 -3.443 0.992 1.00 0.00 C ATOM 230 O GLY A 74 -4.459 -3.272 1.305 1.00 0.00 O ATOM 0 H GLY A 74 -0.540 -3.046 0.566 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -2.349 -3.247 2.910 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -2.169 -1.842 1.878 1.00 0.00 H new ATOM 234 N GLN A 75 -2.913 -4.073 -0.121 1.00 0.00 N ATOM 235 CA GLN A 75 -3.896 -4.610 -1.056 1.00 0.00 C ATOM 236 C GLN A 75 -4.810 -5.620 -0.367 1.00 0.00 C ATOM 237 O GLN A 75 -4.426 -6.244 0.622 1.00 0.00 O ATOM 238 CB GLN A 75 -3.193 -5.268 -2.245 1.00 0.00 C ATOM 239 CG GLN A 75 -2.435 -6.536 -1.880 1.00 0.00 C ATOM 240 CD GLN A 75 -1.644 -7.099 -3.045 1.00 0.00 C ATOM 241 OE1 GLN A 75 -2.196 -7.768 -3.920 1.00 0.00 O ATOM 242 NE2 GLN A 75 -0.344 -6.830 -3.064 1.00 0.00 N ATOM 0 H GLN A 75 -1.943 -4.224 -0.397 1.00 0.00 H new ATOM 0 HA GLN A 75 -4.507 -3.782 -1.416 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -3.934 -5.505 -3.009 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -2.498 -4.554 -2.686 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -1.756 -6.324 -1.054 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -3.141 -7.288 -1.528 1.00 0.00 H new ATOM 0 HE21 GLN A 75 0.072 -6.272 -2.319 1.00 0.00 H new ATOM 0 HE22 GLN A 75 0.238 -7.182 -3.824 1.00 0.00 H new ATOM 251 N PRO A 76 -6.037 -5.798 -0.886 1.00 0.00 N ATOM 252 CA PRO A 76 -7.002 -6.742 -0.316 1.00 0.00 C ATOM 253 C PRO A 76 -6.597 -8.191 -0.551 1.00 0.00 C ATOM 254 O PRO A 76 -6.151 -8.553 -1.640 1.00 0.00 O ATOM 255 CB PRO A 76 -8.295 -6.429 -1.067 1.00 0.00 C ATOM 256 CG PRO A 76 -7.853 -5.842 -2.361 1.00 0.00 C ATOM 257 CD PRO A 76 -6.577 -5.098 -2.067 1.00 0.00 C ATOM 0 HA PRO A 76 -7.084 -6.635 0.766 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -8.889 -7.330 -1.224 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -8.917 -5.730 -0.508 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -7.688 -6.620 -3.106 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -8.612 -5.171 -2.764 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -5.886 -5.138 -2.909 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -6.765 -4.045 -1.859 1.00 0.00 H new ATOM 265 N HIS A 77 -6.760 -9.021 0.473 1.00 0.00 N ATOM 266 CA HIS A 77 -6.416 -10.433 0.369 1.00 0.00 C ATOM 267 C HIS A 77 -7.673 -11.291 0.316 1.00 0.00 C ATOM 268 O HIS A 77 -8.349 -11.488 1.326 1.00 0.00 O ATOM 269 CB HIS A 77 -5.542 -10.861 1.546 1.00 0.00 C ATOM 270 CG HIS A 77 -4.462 -9.880 1.883 1.00 0.00 C ATOM 271 ND1 HIS A 77 -3.167 -9.998 1.421 1.00 0.00 N ATOM 272 CD2 HIS A 77 -4.488 -8.756 2.638 1.00 0.00 C ATOM 273 CE1 HIS A 77 -2.445 -8.992 1.880 1.00 0.00 C ATOM 274 NE2 HIS A 77 -3.223 -8.224 2.619 1.00 0.00 N ATOM 0 H HIS A 77 -7.127 -8.741 1.382 1.00 0.00 H new ATOM 0 HA HIS A 77 -5.856 -10.577 -0.555 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -6.174 -11.007 2.422 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -5.087 -11.825 1.317 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -5.345 -8.353 3.158 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -1.396 -8.826 1.684 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -2.931 -7.372 3.099 1.00 0.00 H new ATOM 283 N GLY A 78 -7.982 -11.796 -0.871 1.00 0.00 N ATOM 284 CA GLY A 78 -9.159 -12.627 -1.043 1.00 0.00 C ATOM 285 C GLY A 78 -10.290 -11.892 -1.735 1.00 0.00 C ATOM 286 O GLY A 78 -11.081 -12.498 -2.459 1.00 0.00 O ATOM 0 H GLY A 78 -7.438 -11.645 -1.720 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -8.895 -13.511 -1.624 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -9.499 -12.976 -0.068 1.00 0.00 H new ATOM 290 N GLY A 79 -10.368 -10.583 -1.514 1.00 0.00 N ATOM 291 CA GLY A 79 -11.414 -9.788 -2.129 1.00 0.00 C ATOM 292 C GLY A 79 -11.776 -8.566 -1.307 1.00 0.00 C ATOM 293 O GLY A 79 -12.617 -8.641 -0.412 1.00 0.00 O ATOM 0 H GLY A 79 -9.725 -10.059 -0.920 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -11.090 -9.472 -3.120 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -12.302 -10.405 -2.266 1.00 0.00 H new ATOM 297 N GLY A 80 -11.141 -7.438 -1.613 1.00 0.00 N ATOM 298 CA GLY A 80 -11.413 -6.209 -0.888 1.00 0.00 C ATOM 299 C GLY A 80 -11.286 -6.373 0.614 1.00 0.00 C ATOM 300 O GLY A 80 -10.668 -7.324 1.094 1.00 0.00 O ATOM 0 H GLY A 80 -10.442 -7.353 -2.351 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -10.724 -5.434 -1.224 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -12.420 -5.866 -1.128 1.00 0.00 H new ATOM 304 N TRP A 81 -11.867 -5.438 1.356 1.00 0.00 N ATOM 305 CA TRP A 81 -11.817 -5.468 2.814 1.00 0.00 C ATOM 306 C TRP A 81 -13.178 -5.121 3.407 1.00 0.00 C ATOM 307 O TRP A 81 -13.924 -6.001 3.837 1.00 0.00 O ATOM 308 CB TRP A 81 -10.752 -4.494 3.342 1.00 0.00 C ATOM 309 CG TRP A 81 -10.398 -3.405 2.372 1.00 0.00 C ATOM 310 CD1 TRP A 81 -9.871 -3.564 1.125 1.00 0.00 C ATOM 311 CD2 TRP A 81 -10.544 -1.994 2.569 1.00 0.00 C ATOM 312 NE1 TRP A 81 -9.685 -2.343 0.530 1.00 0.00 N ATOM 313 CE2 TRP A 81 -10.088 -1.361 1.397 1.00 0.00 C ATOM 314 CE3 TRP A 81 -11.016 -1.204 3.621 1.00 0.00 C ATOM 315 CZ2 TRP A 81 -10.091 0.023 1.248 1.00 0.00 C ATOM 316 CZ3 TRP A 81 -11.019 0.171 3.472 1.00 0.00 C ATOM 317 CH2 TRP A 81 -10.559 0.772 2.294 1.00 0.00 C ATOM 0 H TRP A 81 -12.381 -4.646 0.970 1.00 0.00 H new ATOM 0 HA TRP A 81 -11.549 -6.479 3.120 1.00 0.00 H new ATOM 0 HB2 TRP A 81 -11.112 -4.042 4.267 1.00 0.00 H new ATOM 0 HB3 TRP A 81 -9.851 -5.054 3.590 1.00 0.00 H new ATOM 0 HD1 TRP A 81 -9.634 -4.515 0.671 1.00 0.00 H new ATOM 0 HE1 TRP A 81 -9.308 -2.190 -0.405 1.00 0.00 H new ATOM 0 HE3 TRP A 81 -11.372 -1.659 4.534 1.00 0.00 H new ATOM 0 HZ2 TRP A 81 -9.737 0.489 0.340 1.00 0.00 H new ATOM 0 HZ3 TRP A 81 -11.382 0.792 4.278 1.00 0.00 H new ATOM 0 HH2 TRP A 81 -10.574 1.849 2.209 1.00 0.00 H new ATOM 328 N GLY A 82 -13.492 -3.832 3.422 1.00 0.00 N ATOM 329 CA GLY A 82 -14.762 -3.381 3.959 1.00 0.00 C ATOM 330 C GLY A 82 -15.721 -2.927 2.876 1.00 0.00 C ATOM 331 O GLY A 82 -16.931 -2.870 3.093 1.00 0.00 O ATOM 0 H GLY A 82 -12.888 -3.089 3.071 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -15.219 -4.189 4.529 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -14.588 -2.559 4.654 1.00 0.00 H new ATOM 335 N GLN A 83 -15.180 -2.603 1.704 1.00 0.00 N ATOM 336 CA GLN A 83 -15.998 -2.151 0.585 1.00 0.00 C ATOM 337 C GLN A 83 -17.017 -3.218 0.188 1.00 0.00 C ATOM 338 O GLN A 83 -16.802 -4.408 0.420 1.00 0.00 O ATOM 339 CB GLN A 83 -15.113 -1.802 -0.613 1.00 0.00 C ATOM 340 CG GLN A 83 -14.404 -3.004 -1.219 1.00 0.00 C ATOM 341 CD GLN A 83 -13.285 -2.607 -2.161 1.00 0.00 C ATOM 342 OE1 GLN A 83 -12.380 -1.860 -1.790 1.00 0.00 O ATOM 343 NE2 GLN A 83 -13.343 -3.107 -3.391 1.00 0.00 N ATOM 0 H GLN A 83 -14.180 -2.645 1.506 1.00 0.00 H new ATOM 0 HA GLN A 83 -16.539 -1.259 0.900 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -15.725 -1.327 -1.380 1.00 0.00 H new ATOM 0 HB3 GLN A 83 -14.368 -1.070 -0.302 1.00 0.00 H new ATOM 0 HG2 GLN A 83 -13.998 -3.623 -0.419 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -15.128 -3.615 -1.758 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -14.112 -3.723 -3.655 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -12.619 -2.875 -4.070 1.00 0.00 H new ATOM 352 N PRO A 84 -18.142 -2.805 -0.420 1.00 0.00 N ATOM 353 CA PRO A 84 -19.193 -3.733 -0.850 1.00 0.00 C ATOM 354 C PRO A 84 -18.740 -4.627 -2.000 1.00 0.00 C ATOM 355 O PRO A 84 -18.029 -4.184 -2.902 1.00 0.00 O ATOM 356 CB PRO A 84 -20.323 -2.808 -1.306 1.00 0.00 C ATOM 357 CG PRO A 84 -19.649 -1.532 -1.670 1.00 0.00 C ATOM 358 CD PRO A 84 -18.476 -1.404 -0.737 1.00 0.00 C ATOM 0 HA PRO A 84 -19.482 -4.418 -0.053 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -20.859 -3.229 -2.157 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -21.054 -2.656 -0.512 1.00 0.00 H new ATOM 0 HG2 PRO A 84 -19.321 -1.546 -2.710 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -20.328 -0.687 -1.561 1.00 0.00 H new ATOM 0 HD2 PRO A 84 -17.640 -0.888 -1.210 1.00 0.00 H new ATOM 0 HD3 PRO A 84 -18.734 -0.839 0.159 1.00 0.00 H new ATOM 366 N HIS A 85 -19.156 -5.889 -1.960 1.00 0.00 N ATOM 367 CA HIS A 85 -18.794 -6.846 -2.999 1.00 0.00 C ATOM 368 C HIS A 85 -19.889 -6.941 -4.056 1.00 0.00 C ATOM 369 O HIS A 85 -19.613 -7.196 -5.229 1.00 0.00 O ATOM 370 CB HIS A 85 -18.540 -8.224 -2.385 1.00 0.00 C ATOM 371 CG HIS A 85 -17.537 -9.039 -3.140 1.00 0.00 C ATOM 372 ND1 HIS A 85 -17.163 -10.312 -2.762 1.00 0.00 N ATOM 373 CD2 HIS A 85 -16.825 -8.757 -4.257 1.00 0.00 C ATOM 374 CE1 HIS A 85 -16.267 -10.777 -3.614 1.00 0.00 C ATOM 375 NE2 HIS A 85 -16.045 -9.853 -4.530 1.00 0.00 N ATOM 0 H HIS A 85 -19.744 -6.272 -1.220 1.00 0.00 H new ATOM 0 HA HIS A 85 -17.880 -6.496 -3.479 1.00 0.00 H new ATOM 0 HB2 HIS A 85 -18.195 -8.098 -1.359 1.00 0.00 H new ATOM 0 HB3 HIS A 85 -19.481 -8.772 -2.340 1.00 0.00 H new ATOM 0 HD2 HIS A 85 -16.864 -7.840 -4.827 1.00 0.00 H new ATOM 0 HE1 HIS A 85 -15.796 -11.748 -3.569 1.00 0.00 H new ATOM 0 HE2 HIS A 85 -15.398 -9.939 -5.314 1.00 0.00 H new ATOM 384 N GLY A 86 -21.132 -6.735 -3.635 1.00 0.00 N ATOM 385 CA GLY A 86 -22.250 -6.801 -4.558 1.00 0.00 C ATOM 386 C GLY A 86 -23.027 -5.502 -4.622 1.00 0.00 C ATOM 387 O GLY A 86 -23.428 -5.063 -5.701 1.00 0.00 O ATOM 0 H GLY A 86 -21.386 -6.523 -2.670 1.00 0.00 H new ATOM 0 HA2 GLY A 86 -21.881 -7.049 -5.553 1.00 0.00 H new ATOM 0 HA3 GLY A 86 -22.919 -7.606 -4.256 1.00 0.00 H new ATOM 391 N GLY A 87 -23.241 -4.884 -3.464 1.00 0.00 N ATOM 392 CA GLY A 87 -23.974 -3.633 -3.417 1.00 0.00 C ATOM 393 C GLY A 87 -24.125 -3.103 -2.003 1.00 0.00 C ATOM 394 O GLY A 87 -25.032 -3.505 -1.275 1.00 0.00 O ATOM 0 H GLY A 87 -22.920 -5.227 -2.559 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -23.460 -2.891 -4.027 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -24.962 -3.777 -3.855 1.00 0.00 H new ATOM 398 N GLY A 88 -23.233 -2.198 -1.615 1.00 0.00 N ATOM 399 CA GLY A 88 -23.287 -1.627 -0.283 1.00 0.00 C ATOM 400 C GLY A 88 -23.158 -2.675 0.804 1.00 0.00 C ATOM 401 O GLY A 88 -22.837 -3.831 0.528 1.00 0.00 O ATOM 0 H GLY A 88 -22.473 -1.850 -2.200 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -22.488 -0.894 -0.173 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -24.229 -1.093 -0.158 1.00 0.00 H new ATOM 405 N TRP A 89 -23.401 -2.267 2.045 1.00 0.00 N ATOM 406 CA TRP A 89 -23.304 -3.174 3.183 1.00 0.00 C ATOM 407 C TRP A 89 -24.300 -2.788 4.270 1.00 0.00 C ATOM 408 O TRP A 89 -25.337 -3.428 4.435 1.00 0.00 O ATOM 409 CB TRP A 89 -21.878 -3.172 3.752 1.00 0.00 C ATOM 410 CG TRP A 89 -21.130 -1.896 3.498 1.00 0.00 C ATOM 411 CD1 TRP A 89 -20.728 -1.410 2.287 1.00 0.00 C ATOM 412 CD2 TRP A 89 -20.695 -0.944 4.476 1.00 0.00 C ATOM 413 NE1 TRP A 89 -20.076 -0.215 2.451 1.00 0.00 N ATOM 414 CE2 TRP A 89 -20.040 0.093 3.786 1.00 0.00 C ATOM 415 CE3 TRP A 89 -20.798 -0.868 5.867 1.00 0.00 C ATOM 416 CZ2 TRP A 89 -19.491 1.193 4.440 1.00 0.00 C ATOM 417 CZ3 TRP A 89 -20.252 0.225 6.516 1.00 0.00 C ATOM 418 CH2 TRP A 89 -19.607 1.242 5.803 1.00 0.00 C ATOM 0 H TRP A 89 -23.667 -1.313 2.289 1.00 0.00 H new ATOM 0 HA TRP A 89 -23.543 -4.179 2.835 1.00 0.00 H new ATOM 0 HB2 TRP A 89 -21.925 -3.348 4.827 1.00 0.00 H new ATOM 0 HB3 TRP A 89 -21.321 -4.002 3.317 1.00 0.00 H new ATOM 0 HD1 TRP A 89 -20.899 -1.896 1.338 1.00 0.00 H new ATOM 0 HE1 TRP A 89 -19.682 0.353 1.701 1.00 0.00 H new ATOM 0 HE3 TRP A 89 -21.295 -1.648 6.425 1.00 0.00 H new ATOM 0 HZ2 TRP A 89 -18.992 1.979 3.892 1.00 0.00 H new ATOM 0 HZ3 TRP A 89 -20.325 0.295 7.591 1.00 0.00 H new ATOM 0 HH2 TRP A 89 -19.192 2.083 6.339 1.00 0.00 H new ATOM 429 N GLY A 90 -23.974 -1.732 5.006 1.00 0.00 N ATOM 430 CA GLY A 90 -24.846 -1.268 6.070 1.00 0.00 C ATOM 431 C GLY A 90 -25.452 0.089 5.771 1.00 0.00 C ATOM 432 O GLY A 90 -26.488 0.449 6.329 1.00 0.00 O ATOM 0 H GLY A 90 -23.120 -1.188 4.885 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -25.645 -1.994 6.224 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -24.281 -1.214 7.001 1.00 0.00 H new ATOM 436 N GLN A 91 -24.804 0.846 4.890 1.00 0.00 N ATOM 437 CA GLN A 91 -25.288 2.172 4.522 1.00 0.00 C ATOM 438 C GLN A 91 -26.658 2.086 3.856 1.00 0.00 C ATOM 439 O GLN A 91 -26.893 1.112 3.111 1.00 0.00 O ATOM 440 CB GLN A 91 -24.294 2.857 3.582 1.00 0.00 C ATOM 441 CG GLN A 91 -23.964 2.040 2.344 1.00 0.00 C ATOM 442 CD GLN A 91 -24.713 2.515 1.114 1.00 0.00 C ATOM 443 OE1 GLN A 91 -24.906 3.714 0.916 1.00 0.00 O ATOM 444 NE2 GLN A 91 -25.141 1.574 0.281 1.00 0.00 N ATOM 0 H GLN A 91 -23.944 0.564 4.419 1.00 0.00 H new ATOM 0 HA GLN A 91 -25.383 2.763 5.433 1.00 0.00 H new ATOM 0 HB2 GLN A 91 -24.703 3.819 3.274 1.00 0.00 H new ATOM 0 HB3 GLN A 91 -23.373 3.062 4.128 1.00 0.00 H new ATOM 0 HG2 GLN A 91 -22.892 2.092 2.154 1.00 0.00 H new ATOM 0 HG3 GLN A 91 -24.205 0.993 2.529 1.00 0.00 H new ATOM 0 HE21 GLN A 91 -24.959 0.591 0.485 1.00 0.00 H new ATOM 0 HE22 GLN A 91 -25.652 1.834 -0.563 1.00 0.00 H new TER 453 GLN A 91