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= -0.151 X(o=-0.15,f=-0.069) USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 69 HIS : no HD1:sc= -1.25 K(o=-1.3,f=-0.36) USER MOD Single : A 75 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 77 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 83 GLN : amide:sc= -0.498 X(o=-0.5,f=-0.01) USER MOD Single : A 85 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 91 GLN : amide:sc= -1.83 K(o=-1.8,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 57 13.553 5.326 -8.079 1.00 0.00 N ATOM 2 CA TRP A 57 14.505 4.775 -9.080 1.00 0.00 C ATOM 3 C TRP A 57 13.945 3.520 -9.741 1.00 0.00 C ATOM 4 O TRP A 57 13.056 2.864 -9.197 1.00 0.00 O ATOM 5 CB TRP A 57 15.823 4.456 -8.372 1.00 0.00 C ATOM 6 CG TRP A 57 16.980 4.306 -9.312 1.00 0.00 C ATOM 7 CD1 TRP A 57 17.185 4.990 -10.476 1.00 0.00 C ATOM 8 CD2 TRP A 57 18.092 3.413 -9.170 1.00 0.00 C ATOM 9 NE1 TRP A 57 18.356 4.578 -11.065 1.00 0.00 N ATOM 10 CE2 TRP A 57 18.931 3.611 -10.282 1.00 0.00 C ATOM 11 CE3 TRP A 57 18.460 2.467 -8.208 1.00 0.00 C ATOM 12 CZ2 TRP A 57 20.114 2.897 -10.459 1.00 0.00 C ATOM 13 CZ3 TRP A 57 19.633 1.760 -8.385 1.00 0.00 C ATOM 14 CH2 TRP A 57 20.450 1.978 -9.502 1.00 0.00 C ATOM 0 HA TRP A 57 14.668 5.514 -9.865 1.00 0.00 H new ATOM 0 HB2 TRP A 57 16.045 5.249 -7.658 1.00 0.00 H new ATOM 0 HB3 TRP A 57 15.707 3.535 -7.800 1.00 0.00 H new ATOM 0 HD1 TRP A 57 16.523 5.745 -10.875 1.00 0.00 H new ATOM 0 HE1 TRP A 57 18.736 4.934 -11.942 1.00 0.00 H new ATOM 0 HE3 TRP A 57 17.838 2.293 -7.342 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 20.744 3.063 -11.321 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 19.926 1.026 -7.649 1.00 0.00 H new ATOM 0 HH2 TRP A 57 21.362 1.410 -9.610 1.00 0.00 H new ATOM 25 N GLY A 58 14.471 3.192 -10.917 1.00 0.00 N ATOM 26 CA GLY A 58 14.011 2.017 -11.632 1.00 0.00 C ATOM 27 C GLY A 58 14.209 0.739 -10.839 1.00 0.00 C ATOM 28 O GLY A 58 13.254 0.181 -10.299 1.00 0.00 O ATOM 0 H GLY A 58 15.207 3.719 -11.387 1.00 0.00 H new ATOM 0 HA2 GLY A 58 12.954 2.132 -11.871 1.00 0.00 H new ATOM 0 HA3 GLY A 58 14.545 1.940 -12.579 1.00 0.00 H new ATOM 32 N GLN A 59 15.453 0.276 -10.768 1.00 0.00 N ATOM 33 CA GLN A 59 15.773 -0.943 -10.035 1.00 0.00 C ATOM 34 C GLN A 59 16.052 -0.638 -8.565 1.00 0.00 C ATOM 35 O GLN A 59 16.464 0.469 -8.220 1.00 0.00 O ATOM 36 CB GLN A 59 16.984 -1.638 -10.663 1.00 0.00 C ATOM 37 CG GLN A 59 18.273 -0.838 -10.547 1.00 0.00 C ATOM 38 CD GLN A 59 19.350 -1.328 -11.494 1.00 0.00 C ATOM 39 OE1 GLN A 59 20.086 -2.264 -11.185 1.00 0.00 O ATOM 40 NE2 GLN A 59 19.447 -0.694 -12.657 1.00 0.00 N ATOM 0 H GLN A 59 16.255 0.726 -11.209 1.00 0.00 H new ATOM 0 HA GLN A 59 14.911 -1.608 -10.092 1.00 0.00 H new ATOM 0 HB2 GLN A 59 17.124 -2.608 -10.186 1.00 0.00 H new ATOM 0 HB3 GLN A 59 16.778 -1.828 -11.716 1.00 0.00 H new ATOM 0 HG2 GLN A 59 18.064 0.212 -10.752 1.00 0.00 H new ATOM 0 HG3 GLN A 59 18.641 -0.896 -9.523 1.00 0.00 H new ATOM 0 HE21 GLN A 59 18.815 0.078 -12.872 1.00 0.00 H new ATOM 0 HE22 GLN A 59 20.153 -0.979 -13.336 1.00 0.00 H new ATOM 49 N PRO A 60 15.831 -1.622 -7.676 1.00 0.00 N ATOM 50 CA PRO A 60 16.062 -1.453 -6.238 1.00 0.00 C ATOM 51 C PRO A 60 17.532 -1.218 -5.911 1.00 0.00 C ATOM 52 O PRO A 60 18.420 -1.693 -6.621 1.00 0.00 O ATOM 53 CB PRO A 60 15.588 -2.778 -5.633 1.00 0.00 C ATOM 54 CG PRO A 60 15.642 -3.756 -6.755 1.00 0.00 C ATOM 55 CD PRO A 60 15.342 -2.973 -8.002 1.00 0.00 C ATOM 0 HA PRO A 60 15.537 -0.582 -5.846 1.00 0.00 H new ATOM 0 HB2 PRO A 60 16.230 -3.087 -4.809 1.00 0.00 H new ATOM 0 HB3 PRO A 60 14.577 -2.690 -5.234 1.00 0.00 H new ATOM 0 HG2 PRO A 60 16.624 -4.226 -6.816 1.00 0.00 H new ATOM 0 HG3 PRO A 60 14.915 -4.555 -6.612 1.00 0.00 H new ATOM 0 HD2 PRO A 60 15.853 -3.388 -8.871 1.00 0.00 H new ATOM 0 HD3 PRO A 60 14.276 -2.971 -8.230 1.00 0.00 H new ATOM 63 N HIS A 61 17.783 -0.487 -4.832 1.00 0.00 N ATOM 64 CA HIS A 61 19.147 -0.190 -4.409 1.00 0.00 C ATOM 65 C HIS A 61 19.559 -1.058 -3.219 1.00 0.00 C ATOM 66 O HIS A 61 20.634 -0.871 -2.650 1.00 0.00 O ATOM 67 CB HIS A 61 19.277 1.289 -4.041 1.00 0.00 C ATOM 68 CG HIS A 61 20.689 1.788 -4.062 1.00 0.00 C ATOM 69 ND1 HIS A 61 21.105 2.896 -3.352 1.00 0.00 N ATOM 70 CD2 HIS A 61 21.784 1.325 -4.710 1.00 0.00 C ATOM 71 CE1 HIS A 61 22.395 3.092 -3.565 1.00 0.00 C ATOM 72 NE2 HIS A 61 22.830 2.153 -4.384 1.00 0.00 N ATOM 0 H HIS A 61 17.060 -0.088 -4.233 1.00 0.00 H new ATOM 0 HA HIS A 61 19.812 -0.414 -5.243 1.00 0.00 H new ATOM 0 HB2 HIS A 61 18.680 1.882 -4.734 1.00 0.00 H new ATOM 0 HB3 HIS A 61 18.859 1.446 -3.046 1.00 0.00 H new ATOM 0 HD2 HIS A 61 21.827 0.465 -5.362 1.00 0.00 H new ATOM 0 HE1 HIS A 61 22.992 3.886 -3.141 1.00 0.00 H new ATOM 0 HE2 HIS A 61 23.788 2.058 -4.720 1.00 0.00 H new ATOM 81 N GLY A 62 18.701 -2.006 -2.848 1.00 0.00 N ATOM 82 CA GLY A 62 19.004 -2.881 -1.730 1.00 0.00 C ATOM 83 C GLY A 62 17.805 -3.111 -0.831 1.00 0.00 C ATOM 84 O GLY A 62 17.925 -3.078 0.393 1.00 0.00 O ATOM 0 H GLY A 62 17.804 -2.183 -3.301 1.00 0.00 H new ATOM 0 HA2 GLY A 62 19.359 -3.839 -2.109 1.00 0.00 H new ATOM 0 HA3 GLY A 62 19.816 -2.449 -1.144 1.00 0.00 H new ATOM 88 N GLY A 63 16.646 -3.347 -1.438 1.00 0.00 N ATOM 89 CA GLY A 63 15.441 -3.582 -0.667 1.00 0.00 C ATOM 90 C GLY A 63 14.177 -3.323 -1.464 1.00 0.00 C ATOM 91 O GLY A 63 13.226 -2.729 -0.956 1.00 0.00 O ATOM 0 H GLY A 63 16.521 -3.379 -2.450 1.00 0.00 H new ATOM 0 HA2 GLY A 63 15.437 -4.612 -0.312 1.00 0.00 H new ATOM 0 HA3 GLY A 63 15.448 -2.941 0.215 1.00 0.00 H new ATOM 95 N GLY A 64 14.163 -3.773 -2.716 1.00 0.00 N ATOM 96 CA GLY A 64 12.999 -3.578 -3.562 1.00 0.00 C ATOM 97 C GLY A 64 12.602 -2.120 -3.686 1.00 0.00 C ATOM 98 O GLY A 64 13.424 -1.226 -3.485 1.00 0.00 O ATOM 0 H GLY A 64 14.937 -4.269 -3.159 1.00 0.00 H new ATOM 0 HA2 GLY A 64 13.205 -3.980 -4.554 1.00 0.00 H new ATOM 0 HA3 GLY A 64 12.161 -4.145 -3.156 1.00 0.00 H new ATOM 102 N TRP A 65 11.340 -1.883 -4.025 1.00 0.00 N ATOM 103 CA TRP A 65 10.831 -0.526 -4.186 1.00 0.00 C ATOM 104 C TRP A 65 9.363 -0.448 -3.780 1.00 0.00 C ATOM 105 O TRP A 65 9.032 0.023 -2.692 1.00 0.00 O ATOM 106 CB TRP A 65 10.999 -0.056 -5.637 1.00 0.00 C ATOM 107 CG TRP A 65 11.043 -1.180 -6.631 1.00 0.00 C ATOM 108 CD1 TRP A 65 12.011 -2.135 -6.743 1.00 0.00 C ATOM 109 CD2 TRP A 65 10.077 -1.467 -7.649 1.00 0.00 C ATOM 110 NE1 TRP A 65 11.707 -3.000 -7.763 1.00 0.00 N ATOM 111 CE2 TRP A 65 10.524 -2.611 -8.338 1.00 0.00 C ATOM 112 CE3 TRP A 65 8.876 -0.869 -8.046 1.00 0.00 C ATOM 113 CZ2 TRP A 65 9.814 -3.168 -9.398 1.00 0.00 C ATOM 114 CZ3 TRP A 65 8.173 -1.423 -9.099 1.00 0.00 C ATOM 115 CH2 TRP A 65 8.643 -2.562 -9.764 1.00 0.00 C ATOM 0 H TRP A 65 10.649 -2.614 -4.194 1.00 0.00 H new ATOM 0 HA TRP A 65 11.408 0.130 -3.535 1.00 0.00 H new ATOM 0 HB2 TRP A 65 10.176 0.611 -5.892 1.00 0.00 H new ATOM 0 HB3 TRP A 65 11.917 0.526 -5.718 1.00 0.00 H new ATOM 0 HD1 TRP A 65 12.890 -2.200 -6.119 1.00 0.00 H new ATOM 0 HE1 TRP A 65 12.269 -3.802 -8.048 1.00 0.00 H new ATOM 0 HE3 TRP A 65 8.505 0.009 -7.539 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 10.174 -4.046 -9.913 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 7.245 -0.970 -9.414 1.00 0.00 H new ATOM 0 HH2 TRP A 65 8.069 -2.971 -10.583 1.00 0.00 H new ATOM 126 N GLY A 66 8.491 -0.915 -4.664 1.00 0.00 N ATOM 127 CA GLY A 66 7.067 -0.895 -4.387 1.00 0.00 C ATOM 128 C GLY A 66 6.505 -2.282 -4.137 1.00 0.00 C ATOM 129 O GLY A 66 5.429 -2.426 -3.556 1.00 0.00 O ATOM 0 H GLY A 66 8.745 -1.308 -5.570 1.00 0.00 H new ATOM 0 HA2 GLY A 66 6.878 -0.267 -3.516 1.00 0.00 H new ATOM 0 HA3 GLY A 66 6.543 -0.440 -5.227 1.00 0.00 H new ATOM 133 N GLN A 67 7.233 -3.306 -4.577 1.00 0.00 N ATOM 134 CA GLN A 67 6.798 -4.686 -4.396 1.00 0.00 C ATOM 135 C GLN A 67 6.604 -5.008 -2.915 1.00 0.00 C ATOM 136 O GLN A 67 7.223 -4.387 -2.051 1.00 0.00 O ATOM 137 CB GLN A 67 7.817 -5.648 -5.011 1.00 0.00 C ATOM 138 CG GLN A 67 9.163 -5.644 -4.305 1.00 0.00 C ATOM 139 CD GLN A 67 10.251 -6.312 -5.121 1.00 0.00 C ATOM 140 OE1 GLN A 67 10.443 -7.526 -5.046 1.00 0.00 O ATOM 141 NE2 GLN A 67 10.972 -5.520 -5.907 1.00 0.00 N ATOM 0 H GLN A 67 8.125 -3.205 -5.061 1.00 0.00 H new ATOM 0 HA GLN A 67 5.841 -4.808 -4.903 1.00 0.00 H new ATOM 0 HB2 GLN A 67 7.408 -6.658 -4.990 1.00 0.00 H new ATOM 0 HB3 GLN A 67 7.965 -5.386 -6.059 1.00 0.00 H new ATOM 0 HG2 GLN A 67 9.454 -4.616 -4.091 1.00 0.00 H new ATOM 0 HG3 GLN A 67 9.068 -6.154 -3.346 1.00 0.00 H new ATOM 0 HE21 GLN A 67 10.778 -4.519 -5.938 1.00 0.00 H new ATOM 0 HE22 GLN A 67 11.719 -5.913 -6.479 1.00 0.00 H new ATOM 150 N PRO A 68 5.739 -5.988 -2.603 1.00 0.00 N ATOM 151 CA PRO A 68 5.468 -6.391 -1.219 1.00 0.00 C ATOM 152 C PRO A 68 6.687 -7.018 -0.550 1.00 0.00 C ATOM 153 O PRO A 68 7.591 -7.512 -1.223 1.00 0.00 O ATOM 154 CB PRO A 68 4.344 -7.421 -1.355 1.00 0.00 C ATOM 155 CG PRO A 68 4.461 -7.933 -2.748 1.00 0.00 C ATOM 156 CD PRO A 68 4.960 -6.781 -3.572 1.00 0.00 C ATOM 0 HA PRO A 68 5.205 -5.538 -0.593 1.00 0.00 H new ATOM 0 HB2 PRO A 68 4.455 -8.225 -0.628 1.00 0.00 H new ATOM 0 HB3 PRO A 68 3.368 -6.967 -1.182 1.00 0.00 H new ATOM 0 HG2 PRO A 68 5.151 -8.776 -2.797 1.00 0.00 H new ATOM 0 HG3 PRO A 68 3.498 -8.287 -3.116 1.00 0.00 H new ATOM 0 HD2 PRO A 68 5.577 -7.119 -4.405 1.00 0.00 H new ATOM 0 HD3 PRO A 68 4.139 -6.204 -3.997 1.00 0.00 H new ATOM 164 N HIS A 69 6.704 -6.995 0.779 1.00 0.00 N ATOM 165 CA HIS A 69 7.811 -7.562 1.539 1.00 0.00 C ATOM 166 C HIS A 69 7.391 -8.856 2.229 1.00 0.00 C ATOM 167 O HIS A 69 8.205 -9.759 2.425 1.00 0.00 O ATOM 168 CB HIS A 69 8.312 -6.556 2.577 1.00 0.00 C ATOM 169 CG HIS A 69 7.223 -5.986 3.432 1.00 0.00 C ATOM 170 ND1 HIS A 69 6.867 -4.653 3.408 1.00 0.00 N ATOM 171 CD2 HIS A 69 6.409 -6.575 4.340 1.00 0.00 C ATOM 172 CE1 HIS A 69 5.882 -4.448 4.264 1.00 0.00 C ATOM 173 NE2 HIS A 69 5.585 -5.597 4.841 1.00 0.00 N ATOM 0 H HIS A 69 5.963 -6.590 1.351 1.00 0.00 H new ATOM 0 HA HIS A 69 8.619 -7.788 0.843 1.00 0.00 H new ATOM 0 HB2 HIS A 69 9.048 -7.043 3.217 1.00 0.00 H new ATOM 0 HB3 HIS A 69 8.824 -5.742 2.064 1.00 0.00 H new ATOM 0 HD2 HIS A 69 6.408 -7.619 4.618 1.00 0.00 H new ATOM 0 HE1 HIS A 69 5.401 -3.501 4.459 1.00 0.00 H new ATOM 0 HE2 HIS A 69 4.860 -5.736 5.545 1.00 0.00 H new ATOM 182 N GLY A 70 6.117 -8.938 2.598 1.00 0.00 N ATOM 183 CA GLY A 70 5.613 -10.125 3.263 1.00 0.00 C ATOM 184 C GLY A 70 4.337 -10.646 2.630 1.00 0.00 C ATOM 185 O GLY A 70 3.511 -11.264 3.301 1.00 0.00 O ATOM 0 H GLY A 70 5.425 -8.204 2.448 1.00 0.00 H new ATOM 0 HA2 GLY A 70 6.374 -10.905 3.234 1.00 0.00 H new ATOM 0 HA3 GLY A 70 5.428 -9.899 4.313 1.00 0.00 H new ATOM 189 N GLY A 71 4.177 -10.398 1.334 1.00 0.00 N ATOM 190 CA GLY A 71 2.992 -10.853 0.633 1.00 0.00 C ATOM 191 C GLY A 71 1.967 -9.751 0.447 1.00 0.00 C ATOM 192 O GLY A 71 1.165 -9.483 1.341 1.00 0.00 O ATOM 0 H GLY A 71 4.847 -9.890 0.757 1.00 0.00 H new ATOM 0 HA2 GLY A 71 3.279 -11.246 -0.342 1.00 0.00 H new ATOM 0 HA3 GLY A 71 2.540 -11.676 1.187 1.00 0.00 H new ATOM 196 N GLY A 72 1.994 -9.111 -0.717 1.00 0.00 N ATOM 197 CA GLY A 72 1.056 -8.040 -0.996 1.00 0.00 C ATOM 198 C GLY A 72 1.182 -6.888 -0.020 1.00 0.00 C ATOM 199 O GLY A 72 2.131 -6.828 0.761 1.00 0.00 O ATOM 0 H GLY A 72 2.649 -9.315 -1.472 1.00 0.00 H new ATOM 0 HA2 GLY A 72 1.220 -7.673 -2.009 1.00 0.00 H new ATOM 0 HA3 GLY A 72 0.040 -8.433 -0.960 1.00 0.00 H new ATOM 203 N TRP A 73 0.226 -5.968 -0.070 1.00 0.00 N ATOM 204 CA TRP A 73 0.233 -4.804 0.809 1.00 0.00 C ATOM 205 C TRP A 73 -1.189 -4.373 1.147 1.00 0.00 C ATOM 206 O TRP A 73 -1.689 -4.642 2.239 1.00 0.00 O ATOM 207 CB TRP A 73 0.994 -3.641 0.157 1.00 0.00 C ATOM 208 CG TRP A 73 0.998 -3.689 -1.343 1.00 0.00 C ATOM 209 CD1 TRP A 73 1.597 -4.630 -2.130 1.00 0.00 C ATOM 210 CD2 TRP A 73 0.373 -2.759 -2.235 1.00 0.00 C ATOM 211 NE1 TRP A 73 1.380 -4.346 -3.455 1.00 0.00 N ATOM 212 CE2 TRP A 73 0.633 -3.201 -3.547 1.00 0.00 C ATOM 213 CE3 TRP A 73 -0.381 -1.596 -2.052 1.00 0.00 C ATOM 214 CZ2 TRP A 73 0.164 -2.521 -4.668 1.00 0.00 C ATOM 215 CZ3 TRP A 73 -0.845 -0.921 -3.167 1.00 0.00 C ATOM 216 CH2 TRP A 73 -0.572 -1.385 -4.460 1.00 0.00 C ATOM 0 H TRP A 73 -0.566 -6.006 -0.712 1.00 0.00 H new ATOM 0 HA TRP A 73 0.740 -5.082 1.733 1.00 0.00 H new ATOM 0 HB2 TRP A 73 0.549 -2.700 0.481 1.00 0.00 H new ATOM 0 HB3 TRP A 73 2.024 -3.646 0.515 1.00 0.00 H new ATOM 0 HD1 TRP A 73 2.160 -5.475 -1.763 1.00 0.00 H new ATOM 0 HE1 TRP A 73 1.720 -4.897 -4.243 1.00 0.00 H new ATOM 0 HE3 TRP A 73 -0.597 -1.231 -1.059 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 0.373 -2.877 -5.666 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -1.428 -0.021 -3.038 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -0.949 -0.836 -5.310 1.00 0.00 H new ATOM 227 N GLY A 74 -1.834 -3.704 0.200 1.00 0.00 N ATOM 228 CA GLY A 74 -3.194 -3.246 0.407 1.00 0.00 C ATOM 229 C GLY A 74 -4.207 -4.078 -0.354 1.00 0.00 C ATOM 230 O GLY A 74 -5.387 -4.103 -0.007 1.00 0.00 O ATOM 0 H GLY A 74 -1.438 -3.470 -0.710 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -3.427 -3.279 1.471 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -3.275 -2.205 0.095 1.00 0.00 H new ATOM 234 N GLN A 75 -3.745 -4.763 -1.398 1.00 0.00 N ATOM 235 CA GLN A 75 -4.620 -5.600 -2.210 1.00 0.00 C ATOM 236 C GLN A 75 -5.193 -6.751 -1.384 1.00 0.00 C ATOM 237 O GLN A 75 -4.595 -7.172 -0.394 1.00 0.00 O ATOM 238 CB GLN A 75 -3.856 -6.151 -3.416 1.00 0.00 C ATOM 239 CG GLN A 75 -2.751 -7.126 -3.043 1.00 0.00 C ATOM 240 CD GLN A 75 -1.786 -7.377 -4.185 1.00 0.00 C ATOM 241 OE1 GLN A 75 -0.680 -6.835 -4.209 1.00 0.00 O ATOM 242 NE2 GLN A 75 -2.199 -8.203 -5.139 1.00 0.00 N ATOM 0 H GLN A 75 -2.771 -4.754 -1.700 1.00 0.00 H new ATOM 0 HA GLN A 75 -5.447 -4.984 -2.563 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -4.559 -6.649 -4.084 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -3.423 -5.319 -3.972 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -2.201 -6.736 -2.186 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -3.195 -8.072 -2.733 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -3.123 -8.630 -5.079 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -1.592 -8.411 -5.932 1.00 0.00 H new ATOM 251 N PRO A 76 -6.364 -7.276 -1.783 1.00 0.00 N ATOM 252 CA PRO A 76 -7.014 -8.382 -1.074 1.00 0.00 C ATOM 253 C PRO A 76 -6.228 -9.684 -1.191 1.00 0.00 C ATOM 254 O PRO A 76 -5.658 -9.984 -2.240 1.00 0.00 O ATOM 255 CB PRO A 76 -8.369 -8.513 -1.776 1.00 0.00 C ATOM 256 CG PRO A 76 -8.154 -7.933 -3.130 1.00 0.00 C ATOM 257 CD PRO A 76 -7.144 -6.834 -2.953 1.00 0.00 C ATOM 0 HA PRO A 76 -7.092 -8.188 -0.004 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -8.683 -9.555 -1.837 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -9.148 -7.976 -1.235 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -7.790 -8.689 -3.825 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -9.086 -7.544 -3.541 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -6.515 -6.720 -3.836 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -7.624 -5.871 -2.776 1.00 0.00 H new ATOM 265 N HIS A 77 -6.202 -10.452 -0.107 1.00 0.00 N ATOM 266 CA HIS A 77 -5.486 -11.722 -0.088 1.00 0.00 C ATOM 267 C HIS A 77 -6.430 -12.884 -0.382 1.00 0.00 C ATOM 268 O HIS A 77 -6.026 -13.895 -0.957 1.00 0.00 O ATOM 269 CB HIS A 77 -4.810 -11.930 1.268 1.00 0.00 C ATOM 270 CG HIS A 77 -3.478 -12.606 1.176 1.00 0.00 C ATOM 271 ND1 HIS A 77 -3.317 -13.891 0.701 1.00 0.00 N ATOM 272 CD2 HIS A 77 -2.237 -12.170 1.501 1.00 0.00 C ATOM 273 CE1 HIS A 77 -2.037 -14.215 0.738 1.00 0.00 C ATOM 274 NE2 HIS A 77 -1.361 -13.189 1.219 1.00 0.00 N ATOM 0 H HIS A 77 -6.668 -10.217 0.769 1.00 0.00 H new ATOM 0 HA HIS A 77 -4.723 -11.692 -0.866 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -4.684 -10.963 1.754 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -5.466 -12.524 1.904 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -1.984 -11.201 1.906 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -1.615 -15.159 0.427 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -0.351 -13.158 1.359 1.00 0.00 H new ATOM 283 N GLY A 78 -7.690 -12.732 0.016 1.00 0.00 N ATOM 284 CA GLY A 78 -8.672 -13.776 -0.213 1.00 0.00 C ATOM 285 C GLY A 78 -9.887 -13.273 -0.967 1.00 0.00 C ATOM 286 O GLY A 78 -10.391 -13.948 -1.864 1.00 0.00 O ATOM 0 H GLY A 78 -8.048 -11.904 0.493 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -8.210 -14.588 -0.774 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -8.988 -14.190 0.745 1.00 0.00 H new ATOM 290 N GLY A 79 -10.356 -12.084 -0.604 1.00 0.00 N ATOM 291 CA GLY A 79 -11.515 -11.512 -1.263 1.00 0.00 C ATOM 292 C GLY A 79 -11.846 -10.123 -0.754 1.00 0.00 C ATOM 293 O GLY A 79 -12.543 -9.971 0.249 1.00 0.00 O ATOM 0 H GLY A 79 -9.954 -11.507 0.135 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -11.333 -11.468 -2.337 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -12.374 -12.165 -1.111 1.00 0.00 H new ATOM 297 N GLY A 80 -11.342 -9.106 -1.448 1.00 0.00 N ATOM 298 CA GLY A 80 -11.599 -7.737 -1.046 1.00 0.00 C ATOM 299 C GLY A 80 -11.031 -7.415 0.322 1.00 0.00 C ATOM 300 O GLY A 80 -10.280 -8.207 0.892 1.00 0.00 O ATOM 0 H GLY A 80 -10.761 -9.207 -2.280 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -11.169 -7.059 -1.783 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -12.674 -7.560 -1.040 1.00 0.00 H new ATOM 304 N TRP A 81 -11.386 -6.247 0.846 1.00 0.00 N ATOM 305 CA TRP A 81 -10.902 -5.814 2.153 1.00 0.00 C ATOM 306 C TRP A 81 -11.943 -4.950 2.855 1.00 0.00 C ATOM 307 O TRP A 81 -12.622 -5.401 3.777 1.00 0.00 O ATOM 308 CB TRP A 81 -9.587 -5.037 2.009 1.00 0.00 C ATOM 309 CG TRP A 81 -9.427 -4.365 0.675 1.00 0.00 C ATOM 310 CD1 TRP A 81 -9.290 -4.977 -0.537 1.00 0.00 C ATOM 311 CD2 TRP A 81 -9.390 -2.956 0.422 1.00 0.00 C ATOM 312 NE1 TRP A 81 -9.175 -4.036 -1.530 1.00 0.00 N ATOM 313 CE2 TRP A 81 -9.230 -2.788 -0.967 1.00 0.00 C ATOM 314 CE3 TRP A 81 -9.476 -1.821 1.233 1.00 0.00 C ATOM 315 CZ2 TRP A 81 -9.156 -1.530 -1.562 1.00 0.00 C ATOM 316 CZ3 TRP A 81 -9.401 -0.573 0.641 1.00 0.00 C ATOM 317 CH2 TRP A 81 -9.243 -0.437 -0.743 1.00 0.00 C ATOM 0 H TRP A 81 -12.008 -5.582 0.386 1.00 0.00 H new ATOM 0 HA TRP A 81 -10.722 -6.703 2.758 1.00 0.00 H new ATOM 0 HB2 TRP A 81 -9.532 -4.283 2.795 1.00 0.00 H new ATOM 0 HB3 TRP A 81 -8.752 -5.720 2.164 1.00 0.00 H new ATOM 0 HD1 TRP A 81 -9.274 -6.046 -0.692 1.00 0.00 H new ATOM 0 HE1 TRP A 81 -9.066 -4.234 -2.525 1.00 0.00 H new ATOM 0 HE3 TRP A 81 -9.599 -1.916 2.302 1.00 0.00 H new ATOM 0 HZ2 TRP A 81 -9.035 -1.422 -2.630 1.00 0.00 H new ATOM 0 HZ3 TRP A 81 -9.465 0.312 1.257 1.00 0.00 H new ATOM 0 HH2 TRP A 81 -9.189 0.552 -1.174 1.00 0.00 H new ATOM 328 N GLY A 82 -12.063 -3.707 2.407 1.00 0.00 N ATOM 329 CA GLY A 82 -13.023 -2.794 2.995 1.00 0.00 C ATOM 330 C GLY A 82 -14.208 -2.534 2.085 1.00 0.00 C ATOM 331 O GLY A 82 -15.278 -2.134 2.547 1.00 0.00 O ATOM 0 H GLY A 82 -11.511 -3.314 1.645 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -13.378 -3.204 3.941 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -12.529 -1.849 3.223 1.00 0.00 H new ATOM 335 N GLN A 83 -14.020 -2.760 0.788 1.00 0.00 N ATOM 336 CA GLN A 83 -15.083 -2.548 -0.187 1.00 0.00 C ATOM 337 C GLN A 83 -16.288 -3.435 0.120 1.00 0.00 C ATOM 338 O GLN A 83 -16.148 -4.494 0.732 1.00 0.00 O ATOM 339 CB GLN A 83 -14.571 -2.831 -1.600 1.00 0.00 C ATOM 340 CG GLN A 83 -14.199 -4.287 -1.834 1.00 0.00 C ATOM 341 CD GLN A 83 -13.326 -4.476 -3.059 1.00 0.00 C ATOM 342 OE1 GLN A 83 -13.744 -4.199 -4.183 1.00 0.00 O ATOM 343 NE2 GLN A 83 -12.105 -4.952 -2.846 1.00 0.00 N ATOM 0 H GLN A 83 -13.141 -3.090 0.389 1.00 0.00 H new ATOM 0 HA GLN A 83 -15.397 -1.506 -0.125 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -15.336 -2.540 -2.320 1.00 0.00 H new ATOM 0 HB3 GLN A 83 -13.699 -2.207 -1.793 1.00 0.00 H new ATOM 0 HG2 GLN A 83 -13.676 -4.670 -0.957 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -15.109 -4.877 -1.946 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -11.800 -5.168 -1.897 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -11.472 -5.102 -3.631 1.00 0.00 H new ATOM 352 N PRO A 84 -17.491 -3.014 -0.306 1.00 0.00 N ATOM 353 CA PRO A 84 -18.722 -3.778 -0.073 1.00 0.00 C ATOM 354 C PRO A 84 -18.721 -5.113 -0.809 1.00 0.00 C ATOM 355 O PRO A 84 -18.065 -5.266 -1.838 1.00 0.00 O ATOM 356 CB PRO A 84 -19.823 -2.868 -0.627 1.00 0.00 C ATOM 357 CG PRO A 84 -19.131 -1.967 -1.590 1.00 0.00 C ATOM 358 CD PRO A 84 -17.747 -1.765 -1.044 1.00 0.00 C ATOM 0 HA PRO A 84 -18.849 -4.029 0.980 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -20.603 -3.448 -1.120 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -20.303 -2.300 0.170 1.00 0.00 H new ATOM 0 HG2 PRO A 84 -19.097 -2.411 -2.585 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -19.657 -1.017 -1.683 1.00 0.00 H new ATOM 0 HD2 PRO A 84 -17.019 -1.611 -1.840 1.00 0.00 H new ATOM 0 HD3 PRO A 84 -17.695 -0.894 -0.391 1.00 0.00 H new ATOM 366 N HIS A 85 -19.464 -6.076 -0.273 1.00 0.00 N ATOM 367 CA HIS A 85 -19.553 -7.399 -0.880 1.00 0.00 C ATOM 368 C HIS A 85 -20.847 -7.541 -1.674 1.00 0.00 C ATOM 369 O HIS A 85 -20.895 -8.248 -2.681 1.00 0.00 O ATOM 370 CB HIS A 85 -19.478 -8.483 0.196 1.00 0.00 C ATOM 371 CG HIS A 85 -18.267 -8.377 1.070 1.00 0.00 C ATOM 372 ND1 HIS A 85 -18.264 -7.704 2.274 1.00 0.00 N ATOM 373 CD2 HIS A 85 -17.013 -8.863 0.909 1.00 0.00 C ATOM 374 CE1 HIS A 85 -17.061 -7.781 2.816 1.00 0.00 C ATOM 375 NE2 HIS A 85 -16.284 -8.479 2.008 1.00 0.00 N ATOM 0 H HIS A 85 -20.013 -5.965 0.580 1.00 0.00 H new ATOM 0 HA HIS A 85 -18.712 -7.519 -1.563 1.00 0.00 H new ATOM 0 HB2 HIS A 85 -20.371 -8.428 0.819 1.00 0.00 H new ATOM 0 HB3 HIS A 85 -19.484 -9.461 -0.285 1.00 0.00 H new ATOM 0 HD2 HIS A 85 -16.653 -9.444 0.073 1.00 0.00 H new ATOM 0 HE1 HIS A 85 -16.764 -7.347 3.759 1.00 0.00 H new ATOM 0 HE2 HIS A 85 -15.302 -8.698 2.173 1.00 0.00 H new ATOM 384 N GLY A 86 -21.893 -6.863 -1.214 1.00 0.00 N ATOM 385 CA GLY A 86 -23.175 -6.924 -1.891 1.00 0.00 C ATOM 386 C GLY A 86 -23.606 -5.576 -2.438 1.00 0.00 C ATOM 387 O GLY A 86 -24.282 -5.502 -3.464 1.00 0.00 O ATOM 0 H GLY A 86 -21.876 -6.272 -0.383 1.00 0.00 H new ATOM 0 HA2 GLY A 86 -23.117 -7.643 -2.708 1.00 0.00 H new ATOM 0 HA3 GLY A 86 -23.932 -7.290 -1.197 1.00 0.00 H new ATOM 391 N GLY A 87 -23.214 -4.508 -1.751 1.00 0.00 N ATOM 392 CA GLY A 87 -23.573 -3.172 -2.189 1.00 0.00 C ATOM 393 C GLY A 87 -22.766 -2.094 -1.492 1.00 0.00 C ATOM 394 O GLY A 87 -21.931 -1.435 -2.113 1.00 0.00 O ATOM 0 H GLY A 87 -22.654 -4.544 -0.899 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -23.423 -3.094 -3.266 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -24.634 -3.005 -2.002 1.00 0.00 H new ATOM 398 N GLY A 88 -23.014 -1.913 -0.199 1.00 0.00 N ATOM 399 CA GLY A 88 -22.296 -0.907 0.561 1.00 0.00 C ATOM 400 C GLY A 88 -21.833 -1.417 1.912 1.00 0.00 C ATOM 401 O GLY A 88 -21.512 -2.596 2.062 1.00 0.00 O ATOM 0 H GLY A 88 -23.700 -2.445 0.336 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -21.432 -0.572 -0.012 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -22.939 -0.039 0.705 1.00 0.00 H new ATOM 405 N TRP A 89 -21.787 -0.522 2.892 1.00 0.00 N ATOM 406 CA TRP A 89 -21.345 -0.880 4.238 1.00 0.00 C ATOM 407 C TRP A 89 -21.809 0.151 5.261 1.00 0.00 C ATOM 408 O TRP A 89 -21.212 0.292 6.328 1.00 0.00 O ATOM 409 CB TRP A 89 -19.819 -0.983 4.271 1.00 0.00 C ATOM 410 CG TRP A 89 -19.151 -0.048 3.312 1.00 0.00 C ATOM 411 CD1 TRP A 89 -19.049 -0.203 1.961 1.00 0.00 C ATOM 412 CD2 TRP A 89 -18.508 1.191 3.625 1.00 0.00 C ATOM 413 NE1 TRP A 89 -18.379 0.860 1.412 1.00 0.00 N ATOM 414 CE2 TRP A 89 -18.033 1.730 2.415 1.00 0.00 C ATOM 415 CE3 TRP A 89 -18.286 1.894 4.810 1.00 0.00 C ATOM 416 CZ2 TRP A 89 -17.349 2.943 2.358 1.00 0.00 C ATOM 417 CZ3 TRP A 89 -17.607 3.098 4.754 1.00 0.00 C ATOM 418 CH2 TRP A 89 -17.145 3.611 3.535 1.00 0.00 C ATOM 0 H TRP A 89 -22.050 0.457 2.781 1.00 0.00 H new ATOM 0 HA TRP A 89 -21.786 -1.843 4.496 1.00 0.00 H new ATOM 0 HB2 TRP A 89 -19.467 -0.772 5.281 1.00 0.00 H new ATOM 0 HB3 TRP A 89 -19.524 -2.006 4.038 1.00 0.00 H new ATOM 0 HD1 TRP A 89 -19.440 -1.042 1.404 1.00 0.00 H new ATOM 0 HE1 TRP A 89 -18.172 0.984 0.421 1.00 0.00 H new ATOM 0 HE3 TRP A 89 -18.638 1.505 5.754 1.00 0.00 H new ATOM 0 HZ2 TRP A 89 -16.993 3.341 1.419 1.00 0.00 H new ATOM 0 HZ3 TRP A 89 -17.430 3.651 5.665 1.00 0.00 H new ATOM 0 HH2 TRP A 89 -16.617 4.553 3.524 1.00 0.00 H new ATOM 429 N GLY A 90 -22.872 0.875 4.929 1.00 0.00 N ATOM 430 CA GLY A 90 -23.388 1.888 5.830 1.00 0.00 C ATOM 431 C GLY A 90 -23.006 3.292 5.401 1.00 0.00 C ATOM 432 O GLY A 90 -23.568 4.271 5.892 1.00 0.00 O ATOM 0 H GLY A 90 -23.385 0.779 4.053 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -24.474 1.809 5.878 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -23.010 1.703 6.835 1.00 0.00 H new ATOM 436 N GLN A 91 -22.046 3.394 4.484 1.00 0.00 N ATOM 437 CA GLN A 91 -21.594 4.691 3.994 1.00 0.00 C ATOM 438 C GLN A 91 -22.743 5.460 3.348 1.00 0.00 C ATOM 439 O GLN A 91 -22.957 5.289 2.129 1.00 0.00 O ATOM 440 CB GLN A 91 -20.457 4.512 2.987 1.00 0.00 C ATOM 441 CG GLN A 91 -20.720 3.425 1.958 1.00 0.00 C ATOM 442 CD GLN A 91 -19.945 3.638 0.673 1.00 0.00 C ATOM 443 OE1 GLN A 91 -19.297 4.669 0.489 1.00 0.00 O ATOM 444 NE2 GLN A 91 -20.008 2.662 -0.226 1.00 0.00 N ATOM 0 H GLN A 91 -21.568 2.595 4.067 1.00 0.00 H new ATOM 0 HA GLN A 91 -21.229 5.265 4.846 1.00 0.00 H new ATOM 0 HB2 GLN A 91 -20.289 5.457 2.470 1.00 0.00 H new ATOM 0 HB3 GLN A 91 -19.539 4.276 3.526 1.00 0.00 H new ATOM 0 HG2 GLN A 91 -20.454 2.457 2.382 1.00 0.00 H new ATOM 0 HG3 GLN A 91 -21.786 3.393 1.734 1.00 0.00 H new ATOM 0 HE21 GLN A 91 -20.557 1.825 -0.032 1.00 0.00 H new ATOM 0 HE22 GLN A 91 -19.507 2.750 -1.110 1.00 0.00 H new TER 453 GLN A 91