USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 132 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 61 HIS : no HD1:sc= -0.287 X(o=-0.29,f=-0.0024) USER MOD Single : A 67 GLN : amide:sc= -0.592 X(o=-0.59,f=-0.29) USER MOD Single : A 69 HIS : no HE2:sc= -2.19! C(o=-2.2!,f=-5.3!) USER MOD Single : A 75 GLN : amide:sc= -0.536 X(o=-0.54,f=-0.84) USER MOD Single : A 77 HIS : no HE2:sc= -2.73! C(o=-2.7!,f=-5.3!) USER MOD Single : A 83 GLN : amide:sc= -1.36 K(o=-1.4,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 61 1.594 -0.984 37.200 1.00 0.00 N ATOM 2 CA HIS A 61 3.029 -1.064 36.924 1.00 0.00 C ATOM 3 C HIS A 61 3.790 -1.913 37.951 1.00 0.00 C ATOM 4 O HIS A 61 4.365 -2.938 37.575 1.00 0.00 O ATOM 5 CB HIS A 61 3.666 0.316 36.696 1.00 0.00 C ATOM 6 CG HIS A 61 5.067 0.259 36.135 1.00 0.00 C ATOM 7 ND1 HIS A 61 5.980 1.292 36.137 1.00 0.00 N ATOM 8 CD2 HIS A 61 5.670 -0.821 35.544 1.00 0.00 C ATOM 9 CE1 HIS A 61 7.104 0.840 35.551 1.00 0.00 C ATOM 10 NE2 HIS A 61 6.955 -0.437 35.173 1.00 0.00 N ATOM 0 HA HIS A 61 3.123 -1.597 35.978 1.00 0.00 H new ATOM 0 HB2 HIS A 61 3.036 0.888 36.015 1.00 0.00 H new ATOM 0 HB3 HIS A 61 3.686 0.857 37.642 1.00 0.00 H new ATOM 0 HD2 HIS A 61 5.227 -1.795 35.393 1.00 0.00 H new ATOM 0 HE1 HIS A 61 8.000 1.425 35.406 1.00 0.00 H new ATOM 0 HE2 HIS A 61 7.650 -1.017 34.703 1.00 0.00 H new ATOM 18 N GLY A 62 3.817 -1.513 39.217 1.00 0.00 N ATOM 19 CA GLY A 62 4.499 -2.210 40.302 1.00 0.00 C ATOM 20 C GLY A 62 6.027 -2.150 40.155 1.00 0.00 C ATOM 21 O GLY A 62 6.696 -1.530 40.974 1.00 0.00 O ATOM 0 H GLY A 62 3.347 -0.663 39.528 1.00 0.00 H new ATOM 0 HA2 GLY A 62 4.209 -1.768 41.255 1.00 0.00 H new ATOM 0 HA3 GLY A 62 4.178 -3.251 40.322 1.00 0.00 H new ATOM 25 N GLY A 63 6.568 -2.782 39.112 1.00 0.00 N ATOM 26 CA GLY A 63 7.987 -2.915 38.814 1.00 0.00 C ATOM 27 C GLY A 63 8.281 -3.442 37.403 1.00 0.00 C ATOM 28 O GLY A 63 9.443 -3.704 37.112 1.00 0.00 O ATOM 0 H GLY A 63 5.986 -3.242 38.412 1.00 0.00 H new ATOM 0 HA2 GLY A 63 8.466 -1.943 38.935 1.00 0.00 H new ATOM 0 HA3 GLY A 63 8.440 -3.587 39.543 1.00 0.00 H new ATOM 32 N GLY A 64 7.278 -3.592 36.521 1.00 0.00 N ATOM 33 CA GLY A 64 7.525 -3.850 35.095 1.00 0.00 C ATOM 34 C GLY A 64 7.314 -5.308 34.691 1.00 0.00 C ATOM 35 O GLY A 64 8.055 -5.841 33.872 1.00 0.00 O ATOM 0 H GLY A 64 6.291 -3.539 36.772 1.00 0.00 H new ATOM 0 HA2 GLY A 64 6.865 -3.218 34.501 1.00 0.00 H new ATOM 0 HA3 GLY A 64 8.547 -3.559 34.854 1.00 0.00 H new ATOM 39 N TRP A 65 6.318 -5.964 35.284 1.00 0.00 N ATOM 40 CA TRP A 65 6.123 -7.404 35.267 1.00 0.00 C ATOM 41 C TRP A 65 4.642 -7.710 34.986 1.00 0.00 C ATOM 42 O TRP A 65 4.038 -7.051 34.152 1.00 0.00 O ATOM 43 CB TRP A 65 6.664 -7.923 36.609 1.00 0.00 C ATOM 44 CG TRP A 65 6.318 -7.140 37.828 1.00 0.00 C ATOM 45 CD1 TRP A 65 5.131 -6.562 38.075 1.00 0.00 C ATOM 46 CD2 TRP A 65 7.177 -6.794 38.952 1.00 0.00 C ATOM 47 NE1 TRP A 65 5.217 -5.821 39.222 1.00 0.00 N ATOM 48 CE2 TRP A 65 6.437 -5.970 39.847 1.00 0.00 C ATOM 49 CE3 TRP A 65 8.508 -7.092 39.298 1.00 0.00 C ATOM 50 CZ2 TRP A 65 6.989 -5.473 41.037 1.00 0.00 C ATOM 51 CZ3 TRP A 65 9.080 -6.594 40.484 1.00 0.00 C ATOM 52 CH2 TRP A 65 8.322 -5.789 41.354 1.00 0.00 C ATOM 0 H TRP A 65 5.593 -5.479 35.813 1.00 0.00 H new ATOM 0 HA TRP A 65 6.663 -7.918 34.472 1.00 0.00 H new ATOM 0 HB2 TRP A 65 6.303 -8.942 36.748 1.00 0.00 H new ATOM 0 HB3 TRP A 65 7.750 -7.976 36.538 1.00 0.00 H new ATOM 0 HD1 TRP A 65 4.247 -6.666 37.464 1.00 0.00 H new ATOM 0 HE1 TRP A 65 4.466 -5.227 39.574 1.00 0.00 H new ATOM 0 HE3 TRP A 65 9.101 -7.713 38.643 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 6.399 -4.857 41.700 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 10.105 -6.831 40.727 1.00 0.00 H new ATOM 0 HH2 TRP A 65 8.764 -5.414 42.265 1.00 0.00 H new ATOM 63 N GLY A 66 4.024 -8.665 35.686 1.00 0.00 N ATOM 64 CA GLY A 66 2.650 -9.120 35.437 1.00 0.00 C ATOM 65 C GLY A 66 1.538 -8.259 36.045 1.00 0.00 C ATOM 66 O GLY A 66 0.404 -8.713 36.141 1.00 0.00 O ATOM 0 H GLY A 66 4.473 -9.155 36.459 1.00 0.00 H new ATOM 0 HA2 GLY A 66 2.495 -9.171 34.359 1.00 0.00 H new ATOM 0 HA3 GLY A 66 2.549 -10.135 35.822 1.00 0.00 H new ATOM 70 N GLN A 67 1.873 -7.066 36.528 1.00 0.00 N ATOM 71 CA GLN A 67 0.972 -6.054 37.052 1.00 0.00 C ATOM 72 C GLN A 67 0.466 -5.132 35.924 1.00 0.00 C ATOM 73 O GLN A 67 -0.737 -4.891 35.858 1.00 0.00 O ATOM 74 CB GLN A 67 1.707 -5.261 38.163 1.00 0.00 C ATOM 75 CG GLN A 67 1.609 -5.920 39.552 1.00 0.00 C ATOM 76 CD GLN A 67 0.146 -6.006 39.966 1.00 0.00 C ATOM 77 OE1 GLN A 67 -0.402 -7.060 40.254 1.00 0.00 O ATOM 78 NE2 GLN A 67 -0.549 -4.894 39.842 1.00 0.00 N ATOM 0 H GLN A 67 2.847 -6.764 36.564 1.00 0.00 H new ATOM 0 HA GLN A 67 0.091 -6.529 37.484 1.00 0.00 H new ATOM 0 HB2 GLN A 67 2.758 -5.158 37.891 1.00 0.00 H new ATOM 0 HB3 GLN A 67 1.291 -4.255 38.216 1.00 0.00 H new ATOM 0 HG2 GLN A 67 2.051 -6.916 39.527 1.00 0.00 H new ATOM 0 HG3 GLN A 67 2.172 -5.340 40.283 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -0.078 -4.022 39.601 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -1.559 -4.905 39.987 1.00 0.00 H new ATOM 87 N PRO A 68 1.351 -4.537 35.098 1.00 0.00 N ATOM 88 CA PRO A 68 0.986 -3.690 33.974 1.00 0.00 C ATOM 89 C PRO A 68 0.451 -4.555 32.838 1.00 0.00 C ATOM 90 O PRO A 68 1.134 -5.455 32.353 1.00 0.00 O ATOM 91 CB PRO A 68 2.255 -2.923 33.578 1.00 0.00 C ATOM 92 CG PRO A 68 3.379 -3.821 34.080 1.00 0.00 C ATOM 93 CD PRO A 68 2.766 -4.403 35.336 1.00 0.00 C ATOM 0 HA PRO A 68 0.195 -2.983 34.224 1.00 0.00 H new ATOM 0 HB2 PRO A 68 2.313 -2.771 32.500 1.00 0.00 H new ATOM 0 HB3 PRO A 68 2.290 -1.937 34.042 1.00 0.00 H new ATOM 0 HG2 PRO A 68 3.641 -4.593 33.356 1.00 0.00 H new ATOM 0 HG3 PRO A 68 4.289 -3.259 34.291 1.00 0.00 H new ATOM 0 HD2 PRO A 68 3.210 -5.371 35.568 1.00 0.00 H new ATOM 0 HD3 PRO A 68 2.952 -3.754 36.191 1.00 0.00 H new ATOM 101 N HIS A 69 -0.760 -4.232 32.391 1.00 0.00 N ATOM 102 CA HIS A 69 -1.621 -5.095 31.594 1.00 0.00 C ATOM 103 C HIS A 69 -1.977 -6.392 32.343 1.00 0.00 C ATOM 104 O HIS A 69 -1.463 -6.681 33.416 1.00 0.00 O ATOM 105 CB HIS A 69 -1.089 -5.275 30.159 1.00 0.00 C ATOM 106 CG HIS A 69 -2.083 -5.982 29.275 1.00 0.00 C ATOM 107 ND1 HIS A 69 -1.879 -7.186 28.638 1.00 0.00 N ATOM 108 CD2 HIS A 69 -3.421 -5.696 29.212 1.00 0.00 C ATOM 109 CE1 HIS A 69 -3.075 -7.625 28.208 1.00 0.00 C ATOM 110 NE2 HIS A 69 -4.042 -6.772 28.586 1.00 0.00 N ATOM 0 H HIS A 69 -1.183 -3.324 32.583 1.00 0.00 H new ATOM 0 HA HIS A 69 -2.580 -4.596 31.455 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -0.855 -4.299 29.734 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -0.159 -5.843 30.185 1.00 0.00 H new ATOM 0 HD1 HIS A 69 -0.984 -7.659 28.515 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -3.904 -4.802 29.580 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -3.235 -8.531 27.642 1.00 0.00 H new ATOM 118 N GLY A 70 -2.991 -7.112 31.854 1.00 0.00 N ATOM 119 CA GLY A 70 -3.751 -8.024 32.690 1.00 0.00 C ATOM 120 C GLY A 70 -5.165 -8.301 32.207 1.00 0.00 C ATOM 121 O GLY A 70 -5.982 -8.692 33.034 1.00 0.00 O ATOM 0 H GLY A 70 -3.299 -7.076 30.882 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -3.212 -8.969 32.755 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -3.800 -7.615 33.699 1.00 0.00 H new ATOM 125 N GLY A 71 -5.514 -8.013 30.950 1.00 0.00 N ATOM 126 CA GLY A 71 -6.841 -8.256 30.395 1.00 0.00 C ATOM 127 C GLY A 71 -7.242 -7.111 29.477 1.00 0.00 C ATOM 128 O GLY A 71 -7.315 -7.299 28.269 1.00 0.00 O ATOM 0 H GLY A 71 -4.867 -7.597 30.280 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -6.846 -9.195 29.841 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -7.568 -8.358 31.201 1.00 0.00 H new ATOM 132 N GLY A 72 -7.481 -5.923 30.044 1.00 0.00 N ATOM 133 CA GLY A 72 -7.886 -4.763 29.244 1.00 0.00 C ATOM 134 C GLY A 72 -8.510 -3.624 30.051 1.00 0.00 C ATOM 135 O GLY A 72 -9.301 -2.862 29.508 1.00 0.00 O ATOM 0 H GLY A 72 -7.402 -5.741 31.044 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -7.014 -4.381 28.714 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -8.600 -5.090 28.488 1.00 0.00 H new ATOM 139 N TRP A 73 -8.217 -3.538 31.351 1.00 0.00 N ATOM 140 CA TRP A 73 -8.996 -2.756 32.314 1.00 0.00 C ATOM 141 C TRP A 73 -8.085 -1.823 33.123 1.00 0.00 C ATOM 142 O TRP A 73 -7.483 -0.937 32.531 1.00 0.00 O ATOM 143 CB TRP A 73 -9.849 -3.741 33.137 1.00 0.00 C ATOM 144 CG TRP A 73 -9.288 -5.101 33.348 1.00 0.00 C ATOM 145 CD1 TRP A 73 -8.006 -5.386 33.638 1.00 0.00 C ATOM 146 CD2 TRP A 73 -9.975 -6.377 33.199 1.00 0.00 C ATOM 147 NE1 TRP A 73 -7.852 -6.743 33.637 1.00 0.00 N ATOM 148 CE2 TRP A 73 -9.029 -7.416 33.397 1.00 0.00 C ATOM 149 CE3 TRP A 73 -11.295 -6.756 32.893 1.00 0.00 C ATOM 150 CZ2 TRP A 73 -9.366 -8.772 33.297 1.00 0.00 C ATOM 151 CZ3 TRP A 73 -11.655 -8.114 32.791 1.00 0.00 C ATOM 152 CH2 TRP A 73 -10.694 -9.121 32.993 1.00 0.00 C ATOM 0 H TRP A 73 -7.420 -4.017 31.770 1.00 0.00 H new ATOM 0 HA TRP A 73 -9.689 -2.071 31.825 1.00 0.00 H new ATOM 0 HB2 TRP A 73 -10.035 -3.295 34.114 1.00 0.00 H new ATOM 0 HB3 TRP A 73 -10.816 -3.845 32.645 1.00 0.00 H new ATOM 0 HD1 TRP A 73 -7.229 -4.663 33.838 1.00 0.00 H new ATOM 0 HE1 TRP A 73 -6.959 -7.209 33.797 1.00 0.00 H new ATOM 0 HE3 TRP A 73 -12.044 -5.994 32.734 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 -8.619 -9.536 33.451 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -12.674 -8.383 32.556 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -10.976 -10.161 32.915 1.00 0.00 H new ATOM 163 N GLY A 74 -7.926 -2.034 34.437 1.00 0.00 N ATOM 164 CA GLY A 74 -7.112 -1.179 35.312 1.00 0.00 C ATOM 165 C GLY A 74 -5.744 -1.765 35.676 1.00 0.00 C ATOM 166 O GLY A 74 -4.974 -1.126 36.385 1.00 0.00 O ATOM 0 H GLY A 74 -8.365 -2.813 34.928 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -6.963 -0.217 34.822 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -7.667 -0.987 36.230 1.00 0.00 H new ATOM 170 N GLN A 75 -5.452 -2.985 35.215 1.00 0.00 N ATOM 171 CA GLN A 75 -4.124 -3.569 35.197 1.00 0.00 C ATOM 172 C GLN A 75 -3.268 -2.854 34.136 1.00 0.00 C ATOM 173 O GLN A 75 -2.142 -2.464 34.437 1.00 0.00 O ATOM 174 CB GLN A 75 -4.237 -5.078 34.928 1.00 0.00 C ATOM 175 CG GLN A 75 -4.641 -5.925 36.142 1.00 0.00 C ATOM 176 CD GLN A 75 -5.843 -5.381 36.907 1.00 0.00 C ATOM 177 OE1 GLN A 75 -5.713 -4.652 37.878 1.00 0.00 O ATOM 178 NE2 GLN A 75 -7.055 -5.657 36.454 1.00 0.00 N ATOM 0 H GLN A 75 -6.164 -3.608 34.833 1.00 0.00 H new ATOM 0 HA GLN A 75 -3.634 -3.439 36.162 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -4.967 -5.237 34.134 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -3.278 -5.438 34.556 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -4.865 -6.938 35.807 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -3.792 -5.995 36.822 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -7.170 -6.265 35.643 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -7.874 -5.262 36.915 1.00 0.00 H new ATOM 187 N PRO A 76 -3.734 -2.678 32.879 1.00 0.00 N ATOM 188 CA PRO A 76 -3.111 -1.714 31.986 1.00 0.00 C ATOM 189 C PRO A 76 -3.443 -0.290 32.455 1.00 0.00 C ATOM 190 O PRO A 76 -4.222 -0.073 33.381 1.00 0.00 O ATOM 191 CB PRO A 76 -3.647 -2.037 30.589 1.00 0.00 C ATOM 192 CG PRO A 76 -5.042 -2.592 30.866 1.00 0.00 C ATOM 193 CD PRO A 76 -4.952 -3.195 32.268 1.00 0.00 C ATOM 0 HA PRO A 76 -2.023 -1.772 31.978 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -3.686 -1.149 29.958 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -3.019 -2.765 30.076 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -5.796 -1.806 30.821 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -5.322 -3.345 30.129 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -5.826 -2.924 32.861 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -4.926 -4.284 32.218 1.00 0.00 H new ATOM 201 N HIS A 77 -2.862 0.686 31.763 1.00 0.00 N ATOM 202 CA HIS A 77 -2.669 2.056 32.211 1.00 0.00 C ATOM 203 C HIS A 77 -1.709 2.132 33.411 1.00 0.00 C ATOM 204 O HIS A 77 -1.188 1.122 33.879 1.00 0.00 O ATOM 205 CB HIS A 77 -3.993 2.833 32.340 1.00 0.00 C ATOM 206 CG HIS A 77 -3.793 4.326 32.444 1.00 0.00 C ATOM 207 ND1 HIS A 77 -4.459 5.171 33.303 1.00 0.00 N ATOM 208 CD2 HIS A 77 -2.800 5.049 31.837 1.00 0.00 C ATOM 209 CE1 HIS A 77 -3.861 6.374 33.234 1.00 0.00 C ATOM 210 NE2 HIS A 77 -2.818 6.324 32.388 1.00 0.00 N ATOM 0 H HIS A 77 -2.494 0.531 30.824 1.00 0.00 H new ATOM 0 HA HIS A 77 -2.149 2.605 31.426 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -4.621 2.615 31.476 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -4.530 2.482 33.221 1.00 0.00 H new ATOM 0 HD1 HIS A 77 -5.260 4.929 33.886 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -2.127 4.693 31.071 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -4.174 7.252 33.779 1.00 0.00 H new ATOM 218 N GLY A 78 -1.296 3.351 33.772 1.00 0.00 N ATOM 219 CA GLY A 78 0.028 3.557 34.338 1.00 0.00 C ATOM 220 C GLY A 78 0.716 4.856 33.950 1.00 0.00 C ATOM 221 O GLY A 78 1.942 4.891 34.022 1.00 0.00 O ATOM 0 H GLY A 78 -1.857 4.198 33.681 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -0.052 3.520 35.424 1.00 0.00 H new ATOM 0 HA3 GLY A 78 0.665 2.726 34.037 1.00 0.00 H new ATOM 225 N GLY A 79 -0.002 5.869 33.464 1.00 0.00 N ATOM 226 CA GLY A 79 0.533 7.205 33.230 1.00 0.00 C ATOM 227 C GLY A 79 0.079 7.771 31.892 1.00 0.00 C ATOM 228 O GLY A 79 -0.449 8.876 31.863 1.00 0.00 O ATOM 0 H GLY A 79 -0.988 5.780 33.219 1.00 0.00 H new ATOM 0 HA2 GLY A 79 0.214 7.870 34.033 1.00 0.00 H new ATOM 0 HA3 GLY A 79 1.622 7.170 33.259 1.00 0.00 H new ATOM 232 N GLY A 80 0.256 7.017 30.799 1.00 0.00 N ATOM 233 CA GLY A 80 -0.194 7.498 29.485 1.00 0.00 C ATOM 234 C GLY A 80 0.518 6.901 28.272 1.00 0.00 C ATOM 235 O GLY A 80 0.318 7.380 27.164 1.00 0.00 O ATOM 0 H GLY A 80 0.695 6.096 30.795 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -1.261 7.294 29.392 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -0.073 8.581 29.456 1.00 0.00 H new ATOM 239 N TRP A 81 1.362 5.886 28.460 1.00 0.00 N ATOM 240 CA TRP A 81 2.416 5.520 27.507 1.00 0.00 C ATOM 241 C TRP A 81 2.387 4.009 27.238 1.00 0.00 C ATOM 242 O TRP A 81 1.371 3.497 26.771 1.00 0.00 O ATOM 243 CB TRP A 81 3.746 6.064 28.071 1.00 0.00 C ATOM 244 CG TRP A 81 3.828 6.086 29.559 1.00 0.00 C ATOM 245 CD1 TRP A 81 3.424 5.088 30.363 1.00 0.00 C ATOM 246 CD2 TRP A 81 4.205 7.189 30.434 1.00 0.00 C ATOM 247 NE1 TRP A 81 3.389 5.546 31.646 1.00 0.00 N ATOM 248 CE2 TRP A 81 3.926 6.807 31.775 1.00 0.00 C ATOM 249 CE3 TRP A 81 4.742 8.472 30.229 1.00 0.00 C ATOM 250 CZ2 TRP A 81 4.183 7.646 32.869 1.00 0.00 C ATOM 251 CZ3 TRP A 81 4.997 9.333 31.314 1.00 0.00 C ATOM 252 CH2 TRP A 81 4.722 8.922 32.632 1.00 0.00 C ATOM 0 H TRP A 81 1.335 5.288 29.286 1.00 0.00 H new ATOM 0 HA TRP A 81 2.270 5.968 26.524 1.00 0.00 H new ATOM 0 HB2 TRP A 81 4.564 5.457 27.684 1.00 0.00 H new ATOM 0 HB3 TRP A 81 3.896 7.077 27.697 1.00 0.00 H new ATOM 0 HD1 TRP A 81 3.169 4.088 30.045 1.00 0.00 H new ATOM 0 HE1 TRP A 81 3.006 5.012 32.426 1.00 0.00 H new ATOM 0 HE3 TRP A 81 4.962 8.802 29.225 1.00 0.00 H new ATOM 0 HZ2 TRP A 81 3.970 7.317 33.876 1.00 0.00 H new ATOM 0 HZ3 TRP A 81 5.407 10.316 31.133 1.00 0.00 H new ATOM 0 HH2 TRP A 81 4.925 9.586 33.459 1.00 0.00 H new ATOM 263 N GLY A 82 3.446 3.268 27.582 1.00 0.00 N ATOM 264 CA GLY A 82 3.512 1.832 27.334 1.00 0.00 C ATOM 265 C GLY A 82 2.509 1.057 28.185 1.00 0.00 C ATOM 266 O GLY A 82 1.922 0.092 27.716 1.00 0.00 O ATOM 0 H GLY A 82 4.275 3.649 28.038 1.00 0.00 H new ATOM 0 HA2 GLY A 82 3.319 1.637 26.279 1.00 0.00 H new ATOM 0 HA3 GLY A 82 4.520 1.474 27.545 1.00 0.00 H new ATOM 270 N GLN A 83 2.277 1.499 29.425 1.00 0.00 N ATOM 271 CA GLN A 83 1.405 0.833 30.373 1.00 0.00 C ATOM 272 C GLN A 83 -0.039 0.749 29.857 1.00 0.00 C ATOM 273 O GLN A 83 -0.659 -0.303 29.999 1.00 0.00 O ATOM 274 CB GLN A 83 1.449 1.498 31.751 1.00 0.00 C ATOM 275 CG GLN A 83 2.725 1.297 32.571 1.00 0.00 C ATOM 276 CD GLN A 83 3.838 2.259 32.192 1.00 0.00 C ATOM 277 OE1 GLN A 83 4.360 2.249 31.087 1.00 0.00 O ATOM 278 NE2 GLN A 83 4.151 3.201 33.058 1.00 0.00 N ATOM 0 H GLN A 83 2.703 2.348 29.797 1.00 0.00 H new ATOM 0 HA GLN A 83 1.781 -0.184 30.482 1.00 0.00 H new ATOM 0 HB2 GLN A 83 1.296 2.569 31.617 1.00 0.00 H new ATOM 0 HB3 GLN A 83 0.607 1.126 32.335 1.00 0.00 H new ATOM 0 HG2 GLN A 83 2.492 1.419 33.629 1.00 0.00 H new ATOM 0 HG3 GLN A 83 3.077 0.274 32.438 1.00 0.00 H new ATOM 0 HE21 GLN A 83 3.716 3.211 33.981 1.00 0.00 H new ATOM 0 HE22 GLN A 83 4.828 3.921 32.806 1.00 0.00 H new ATOM 287 N PRO A 84 -0.644 1.839 29.341 1.00 0.00 N ATOM 288 CA PRO A 84 -1.942 1.745 28.690 1.00 0.00 C ATOM 289 C PRO A 84 -1.861 1.093 27.312 1.00 0.00 C ATOM 290 O PRO A 84 -2.730 0.280 27.012 1.00 0.00 O ATOM 291 CB PRO A 84 -2.495 3.167 28.617 1.00 0.00 C ATOM 292 CG PRO A 84 -1.246 4.042 28.663 1.00 0.00 C ATOM 293 CD PRO A 84 -0.252 3.232 29.499 1.00 0.00 C ATOM 0 HA PRO A 84 -2.606 1.098 29.263 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -3.064 3.329 27.702 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -3.164 3.380 29.451 1.00 0.00 H new ATOM 0 HG2 PRO A 84 -0.859 4.237 27.663 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -1.454 5.010 29.119 1.00 0.00 H new ATOM 0 HD2 PRO A 84 0.770 3.392 29.155 1.00 0.00 H new ATOM 0 HD3 PRO A 84 -0.287 3.532 30.546 1.00 0.00 H new TER 301 PRO A 84