USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=1 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 Set 1.1: A 61 HIS :FLIP no HD1:sc= -0.105 F(o=-3.4,f=-2.5) USER MOD Set 1.2: A 83 GLN : amide:sc= -2.41! C(o=-2.5!,f=-4.8!) USER MOD Single : A 67 GLN : amide:sc= 0.0395 K(o=0.039,f=-0.93) USER MOD Single : A 69 HIS : no HD1:sc= -2.64! C(o=-2.6!,f=-4.7!) USER MOD Single : A 75 GLN : amide:sc= 0.88 K(o=0.88,f=-0.54) USER MOD Single : A 77 HIS : no HD1:sc= -3.08! C(o=-3.1!,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 61 1.163 -2.855 38.644 1.00 0.00 N ATOM 2 CA HIS A 61 2.295 -2.231 37.961 1.00 0.00 C ATOM 3 C HIS A 61 3.663 -2.698 38.478 1.00 0.00 C ATOM 4 O HIS A 61 4.377 -3.381 37.741 1.00 0.00 O ATOM 5 CB HIS A 61 2.155 -0.698 37.885 1.00 0.00 C ATOM 6 CG HIS A 61 3.375 -0.033 37.300 1.00 0.00 C ATOM 7 ND1 HIS A 61 4.148 -0.537 36.291 1.00 0.00 N flip ATOM 8 CD2 HIS A 61 3.985 1.114 37.759 1.00 0.00 C flip ATOM 9 CE1 HIS A 61 5.247 0.307 36.137 1.00 0.00 C flip ATOM 10 NE2 HIS A 61 5.103 1.294 37.034 1.00 0.00 N flip ATOM 0 HA HIS A 61 2.260 -2.590 36.933 1.00 0.00 H new ATOM 0 HB2 HIS A 61 1.283 -0.446 37.281 1.00 0.00 H new ATOM 0 HB3 HIS A 61 1.975 -0.303 38.885 1.00 0.00 H new ATOM 0 HD2 HIS A 61 3.630 1.752 38.555 1.00 0.00 H new ATOM 0 HE1 HIS A 61 6.057 0.189 35.432 1.00 0.00 H new ATOM 0 HE2 HIS A 61 5.751 2.073 37.150 1.00 0.00 H new ATOM 18 N GLY A 62 4.074 -2.305 39.680 1.00 0.00 N ATOM 19 CA GLY A 62 5.294 -2.728 40.360 1.00 0.00 C ATOM 20 C GLY A 62 6.629 -2.348 39.707 1.00 0.00 C ATOM 21 O GLY A 62 7.643 -2.411 40.393 1.00 0.00 O ATOM 0 H GLY A 62 3.533 -1.644 40.238 1.00 0.00 H new ATOM 0 HA2 GLY A 62 5.280 -2.312 41.368 1.00 0.00 H new ATOM 0 HA3 GLY A 62 5.265 -3.813 40.462 1.00 0.00 H new ATOM 25 N GLY A 63 6.672 -1.983 38.423 1.00 0.00 N ATOM 26 CA GLY A 63 7.913 -1.829 37.672 1.00 0.00 C ATOM 27 C GLY A 63 7.758 -2.023 36.161 1.00 0.00 C ATOM 28 O GLY A 63 8.666 -1.638 35.431 1.00 0.00 O ATOM 0 H GLY A 63 5.836 -1.785 37.873 1.00 0.00 H new ATOM 0 HA2 GLY A 63 8.318 -0.835 37.860 1.00 0.00 H new ATOM 0 HA3 GLY A 63 8.643 -2.546 38.047 1.00 0.00 H new ATOM 32 N GLY A 64 6.633 -2.569 35.672 1.00 0.00 N ATOM 33 CA GLY A 64 6.285 -2.470 34.243 1.00 0.00 C ATOM 34 C GLY A 64 6.233 -3.812 33.522 1.00 0.00 C ATOM 35 O GLY A 64 6.518 -3.888 32.331 1.00 0.00 O ATOM 0 H GLY A 64 5.954 -3.079 36.237 1.00 0.00 H new ATOM 0 HA2 GLY A 64 5.315 -1.981 34.149 1.00 0.00 H new ATOM 0 HA3 GLY A 64 7.014 -1.830 33.746 1.00 0.00 H new ATOM 39 N TRP A 65 5.904 -4.872 34.255 1.00 0.00 N ATOM 40 CA TRP A 65 6.156 -6.262 33.880 1.00 0.00 C ATOM 41 C TRP A 65 4.834 -7.034 33.762 1.00 0.00 C ATOM 42 O TRP A 65 4.057 -6.728 32.865 1.00 0.00 O ATOM 43 CB TRP A 65 7.202 -6.843 34.854 1.00 0.00 C ATOM 44 CG TRP A 65 7.213 -6.327 36.254 1.00 0.00 C ATOM 45 CD1 TRP A 65 6.136 -5.957 36.969 1.00 0.00 C ATOM 46 CD2 TRP A 65 8.367 -6.066 37.104 1.00 0.00 C ATOM 47 NE1 TRP A 65 6.540 -5.479 38.184 1.00 0.00 N ATOM 48 CE2 TRP A 65 7.905 -5.556 38.350 1.00 0.00 C ATOM 49 CE3 TRP A 65 9.760 -6.192 36.940 1.00 0.00 C ATOM 50 CZ2 TRP A 65 8.777 -5.225 39.397 1.00 0.00 C ATOM 51 CZ3 TRP A 65 10.649 -5.851 37.976 1.00 0.00 C ATOM 52 CH2 TRP A 65 10.161 -5.374 39.206 1.00 0.00 C ATOM 0 H TRP A 65 5.438 -4.785 35.158 1.00 0.00 H new ATOM 0 HA TRP A 65 6.592 -6.350 32.885 1.00 0.00 H new ATOM 0 HB2 TRP A 65 7.057 -7.922 34.896 1.00 0.00 H new ATOM 0 HB3 TRP A 65 8.190 -6.671 34.426 1.00 0.00 H new ATOM 0 HD1 TRP A 65 5.111 -6.027 36.635 1.00 0.00 H new ATOM 0 HE1 TRP A 65 5.903 -5.107 38.888 1.00 0.00 H new ATOM 0 HE3 TRP A 65 10.153 -6.557 36.002 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 8.390 -4.861 40.337 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 11.713 -5.956 37.826 1.00 0.00 H new ATOM 0 HH2 TRP A 65 10.848 -5.123 40.001 1.00 0.00 H new ATOM 63 N GLY A 66 4.541 -7.984 34.663 1.00 0.00 N ATOM 64 CA GLY A 66 3.302 -8.778 34.653 1.00 0.00 C ATOM 65 C GLY A 66 2.342 -8.438 35.798 1.00 0.00 C ATOM 66 O GLY A 66 1.281 -9.039 35.911 1.00 0.00 O ATOM 0 H GLY A 66 5.167 -8.226 35.431 1.00 0.00 H new ATOM 0 HA2 GLY A 66 2.790 -8.623 33.703 1.00 0.00 H new ATOM 0 HA3 GLY A 66 3.559 -9.836 34.708 1.00 0.00 H new ATOM 70 N GLN A 67 2.725 -7.490 36.656 1.00 0.00 N ATOM 71 CA GLN A 67 1.883 -6.871 37.666 1.00 0.00 C ATOM 72 C GLN A 67 0.938 -5.818 37.048 1.00 0.00 C ATOM 73 O GLN A 67 -0.141 -5.597 37.600 1.00 0.00 O ATOM 74 CB GLN A 67 2.805 -6.209 38.702 1.00 0.00 C ATOM 75 CG GLN A 67 3.518 -7.147 39.691 1.00 0.00 C ATOM 76 CD GLN A 67 4.125 -8.416 39.090 1.00 0.00 C ATOM 77 OE1 GLN A 67 3.510 -9.470 39.073 1.00 0.00 O ATOM 78 NE2 GLN A 67 5.339 -8.368 38.563 1.00 0.00 N ATOM 0 H GLN A 67 3.676 -7.120 36.661 1.00 0.00 H new ATOM 0 HA GLN A 67 1.255 -7.631 38.132 1.00 0.00 H new ATOM 0 HB2 GLN A 67 3.564 -5.638 38.167 1.00 0.00 H new ATOM 0 HB3 GLN A 67 2.215 -5.495 39.276 1.00 0.00 H new ATOM 0 HG2 GLN A 67 4.312 -6.587 40.185 1.00 0.00 H new ATOM 0 HG3 GLN A 67 2.806 -7.439 40.463 1.00 0.00 H new ATOM 0 HE21 GLN A 67 5.864 -7.494 38.571 1.00 0.00 H new ATOM 0 HE22 GLN A 67 5.749 -9.205 38.150 1.00 0.00 H new ATOM 87 N PRO A 68 1.300 -5.078 35.979 1.00 0.00 N ATOM 88 CA PRO A 68 0.322 -4.415 35.138 1.00 0.00 C ATOM 89 C PRO A 68 -0.178 -5.399 34.070 1.00 0.00 C ATOM 90 O PRO A 68 0.371 -6.486 33.891 1.00 0.00 O ATOM 91 CB PRO A 68 1.088 -3.253 34.520 1.00 0.00 C ATOM 92 CG PRO A 68 2.490 -3.825 34.312 1.00 0.00 C ATOM 93 CD PRO A 68 2.607 -4.924 35.361 1.00 0.00 C ATOM 0 HA PRO A 68 -0.560 -4.069 35.677 1.00 0.00 H new ATOM 0 HB2 PRO A 68 0.641 -2.932 33.579 1.00 0.00 H new ATOM 0 HB3 PRO A 68 1.102 -2.385 35.179 1.00 0.00 H new ATOM 0 HG2 PRO A 68 2.612 -4.222 33.304 1.00 0.00 H new ATOM 0 HG3 PRO A 68 3.256 -3.061 34.449 1.00 0.00 H new ATOM 0 HD2 PRO A 68 2.927 -5.860 34.902 1.00 0.00 H new ATOM 0 HD3 PRO A 68 3.356 -4.663 36.108 1.00 0.00 H new ATOM 101 N HIS A 69 -1.188 -4.980 33.308 1.00 0.00 N ATOM 102 CA HIS A 69 -2.007 -5.850 32.471 1.00 0.00 C ATOM 103 C HIS A 69 -2.685 -6.970 33.289 1.00 0.00 C ATOM 104 O HIS A 69 -2.511 -7.061 34.502 1.00 0.00 O ATOM 105 CB HIS A 69 -1.256 -6.298 31.205 1.00 0.00 C ATOM 106 CG HIS A 69 -2.164 -6.979 30.215 1.00 0.00 C ATOM 107 ND1 HIS A 69 -1.967 -8.233 29.682 1.00 0.00 N ATOM 108 CD2 HIS A 69 -3.446 -6.594 29.918 1.00 0.00 C ATOM 109 CE1 HIS A 69 -3.111 -8.604 29.083 1.00 0.00 C ATOM 110 NE2 HIS A 69 -4.047 -7.658 29.256 1.00 0.00 N ATOM 0 H HIS A 69 -1.465 -4.000 33.256 1.00 0.00 H new ATOM 0 HA HIS A 69 -2.846 -5.272 32.085 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -0.793 -5.431 30.734 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -0.451 -6.978 31.484 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -3.902 -5.644 30.154 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -3.256 -9.527 28.542 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -5.021 -7.710 28.957 1.00 0.00 H new ATOM 118 N GLY A 70 -3.626 -7.700 32.680 1.00 0.00 N ATOM 119 CA GLY A 70 -4.688 -8.358 33.428 1.00 0.00 C ATOM 120 C GLY A 70 -6.033 -8.427 32.719 1.00 0.00 C ATOM 121 O GLY A 70 -7.018 -8.666 33.407 1.00 0.00 O ATOM 0 H GLY A 70 -3.669 -7.846 31.671 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -4.368 -9.373 33.666 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -4.821 -7.835 34.375 1.00 0.00 H new ATOM 125 N GLY A 71 -6.134 -8.139 31.419 1.00 0.00 N ATOM 126 CA GLY A 71 -7.380 -8.218 30.665 1.00 0.00 C ATOM 127 C GLY A 71 -7.480 -7.040 29.710 1.00 0.00 C ATOM 128 O GLY A 71 -7.197 -7.187 28.528 1.00 0.00 O ATOM 0 H GLY A 71 -5.338 -7.840 30.855 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -7.420 -9.154 30.108 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -8.230 -8.217 31.348 1.00 0.00 H new ATOM 132 N GLY A 72 -7.856 -5.864 30.218 1.00 0.00 N ATOM 133 CA GLY A 72 -8.079 -4.703 29.352 1.00 0.00 C ATOM 134 C GLY A 72 -8.592 -3.465 30.083 1.00 0.00 C ATOM 135 O GLY A 72 -9.187 -2.595 29.458 1.00 0.00 O ATOM 0 H GLY A 72 -8.011 -5.691 31.211 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -7.144 -4.453 28.850 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -8.794 -4.975 28.576 1.00 0.00 H new ATOM 139 N TRP A 73 -8.421 -3.399 31.405 1.00 0.00 N ATOM 140 CA TRP A 73 -9.113 -2.451 32.275 1.00 0.00 C ATOM 141 C TRP A 73 -8.083 -1.711 33.132 1.00 0.00 C ATOM 142 O TRP A 73 -7.071 -1.269 32.604 1.00 0.00 O ATOM 143 CB TRP A 73 -10.190 -3.236 33.048 1.00 0.00 C ATOM 144 CG TRP A 73 -9.852 -4.643 33.376 1.00 0.00 C ATOM 145 CD1 TRP A 73 -8.713 -5.067 33.949 1.00 0.00 C ATOM 146 CD2 TRP A 73 -10.623 -5.831 33.053 1.00 0.00 C ATOM 147 NE1 TRP A 73 -8.679 -6.434 33.876 1.00 0.00 N ATOM 148 CE2 TRP A 73 -9.845 -6.971 33.378 1.00 0.00 C ATOM 149 CE3 TRP A 73 -11.893 -6.046 32.493 1.00 0.00 C ATOM 150 CZ2 TRP A 73 -10.298 -8.277 33.141 1.00 0.00 C ATOM 151 CZ3 TRP A 73 -12.367 -7.350 32.255 1.00 0.00 C ATOM 152 CH2 TRP A 73 -11.571 -8.465 32.577 1.00 0.00 C ATOM 0 H TRP A 73 -7.784 -4.016 31.909 1.00 0.00 H new ATOM 0 HA TRP A 73 -9.635 -1.664 31.731 1.00 0.00 H new ATOM 0 HB2 TRP A 73 -10.402 -2.707 33.977 1.00 0.00 H new ATOM 0 HB3 TRP A 73 -11.109 -3.230 32.461 1.00 0.00 H new ATOM 0 HD1 TRP A 73 -7.955 -4.438 34.391 1.00 0.00 H new ATOM 0 HE1 TRP A 73 -7.876 -6.995 34.160 1.00 0.00 H new ATOM 0 HE3 TRP A 73 -12.514 -5.199 32.242 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 -9.677 -9.126 33.388 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -13.346 -7.495 31.823 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -11.938 -9.464 32.391 1.00 0.00 H new ATOM 163 N GLY A 74 -8.304 -1.584 34.442 1.00 0.00 N ATOM 164 CA GLY A 74 -7.441 -0.807 35.338 1.00 0.00 C ATOM 165 C GLY A 74 -6.150 -1.517 35.755 1.00 0.00 C ATOM 166 O GLY A 74 -5.420 -1.003 36.592 1.00 0.00 O ATOM 0 H GLY A 74 -9.094 -2.021 34.916 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -7.182 0.131 34.848 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -8.006 -0.553 36.235 1.00 0.00 H new ATOM 170 N GLN A 75 -5.906 -2.723 35.243 1.00 0.00 N ATOM 171 CA GLN A 75 -4.709 -3.504 35.404 1.00 0.00 C ATOM 172 C GLN A 75 -3.634 -3.035 34.408 1.00 0.00 C ATOM 173 O GLN A 75 -2.503 -2.779 34.812 1.00 0.00 O ATOM 174 CB GLN A 75 -5.093 -4.986 35.201 1.00 0.00 C ATOM 175 CG GLN A 75 -5.410 -5.726 36.507 1.00 0.00 C ATOM 176 CD GLN A 75 -4.243 -5.557 37.466 1.00 0.00 C ATOM 177 OE1 GLN A 75 -4.387 -5.023 38.556 1.00 0.00 O ATOM 178 NE2 GLN A 75 -3.050 -5.858 36.993 1.00 0.00 N ATOM 0 H GLN A 75 -6.597 -3.202 34.666 1.00 0.00 H new ATOM 0 HA GLN A 75 -4.282 -3.379 36.399 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -5.960 -5.040 34.543 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -4.275 -5.498 34.693 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -6.323 -5.331 36.952 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -5.584 -6.783 36.308 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -2.961 -6.303 36.080 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -2.216 -5.645 37.540 1.00 0.00 H new ATOM 187 N PRO A 76 -3.906 -2.970 33.090 1.00 0.00 N ATOM 188 CA PRO A 76 -3.112 -2.167 32.163 1.00 0.00 C ATOM 189 C PRO A 76 -3.403 -0.665 32.374 1.00 0.00 C ATOM 190 O PRO A 76 -4.085 -0.288 33.323 1.00 0.00 O ATOM 191 CB PRO A 76 -3.484 -2.698 30.772 1.00 0.00 C ATOM 192 CG PRO A 76 -4.932 -3.155 30.943 1.00 0.00 C ATOM 193 CD PRO A 76 -4.979 -3.649 32.387 1.00 0.00 C ATOM 0 HA PRO A 76 -2.036 -2.252 32.312 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -3.394 -1.924 30.009 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -2.836 -3.521 30.469 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -5.634 -2.338 30.775 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -5.189 -3.946 30.239 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -5.944 -3.425 32.842 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -4.849 -4.730 32.432 1.00 0.00 H new ATOM 201 N HIS A 77 -2.891 0.200 31.487 1.00 0.00 N ATOM 202 CA HIS A 77 -2.822 1.646 31.686 1.00 0.00 C ATOM 203 C HIS A 77 -1.773 1.981 32.755 1.00 0.00 C ATOM 204 O HIS A 77 -0.883 1.171 32.995 1.00 0.00 O ATOM 205 CB HIS A 77 -4.208 2.319 31.827 1.00 0.00 C ATOM 206 CG HIS A 77 -4.163 3.824 31.715 1.00 0.00 C ATOM 207 ND1 HIS A 77 -4.819 4.719 32.534 1.00 0.00 N ATOM 208 CD2 HIS A 77 -3.290 4.537 30.937 1.00 0.00 C ATOM 209 CE1 HIS A 77 -4.362 5.950 32.241 1.00 0.00 C ATOM 210 NE2 HIS A 77 -3.405 5.877 31.297 1.00 0.00 N ATOM 0 H HIS A 77 -2.505 -0.098 30.591 1.00 0.00 H new ATOM 0 HA HIS A 77 -2.458 2.117 30.773 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -4.874 1.926 31.059 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -4.638 2.047 32.791 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -2.632 4.133 30.182 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -4.712 6.864 32.697 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -2.866 6.656 30.918 1.00 0.00 H new ATOM 218 N GLY A 78 -1.728 3.224 33.240 1.00 0.00 N ATOM 219 CA GLY A 78 -0.626 3.730 34.038 1.00 0.00 C ATOM 220 C GLY A 78 -0.619 5.255 34.117 1.00 0.00 C ATOM 221 O GLY A 78 -0.440 5.792 35.202 1.00 0.00 O ATOM 0 H GLY A 78 -2.467 3.909 33.084 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -0.690 3.317 35.045 1.00 0.00 H new ATOM 0 HA3 GLY A 78 0.316 3.386 33.611 1.00 0.00 H new ATOM 225 N GLY A 79 -0.806 5.953 32.989 1.00 0.00 N ATOM 226 CA GLY A 79 -0.761 7.417 32.934 1.00 0.00 C ATOM 227 C GLY A 79 -0.326 7.992 31.581 1.00 0.00 C ATOM 228 O GLY A 79 -0.349 9.209 31.403 1.00 0.00 O ATOM 0 H GLY A 79 -0.993 5.515 32.087 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -1.749 7.807 33.179 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -0.077 7.775 33.703 1.00 0.00 H new ATOM 232 N GLY A 80 0.042 7.151 30.606 1.00 0.00 N ATOM 233 CA GLY A 80 0.228 7.578 29.219 1.00 0.00 C ATOM 234 C GLY A 80 1.696 7.558 28.820 1.00 0.00 C ATOM 235 O GLY A 80 2.312 8.611 28.618 1.00 0.00 O ATOM 0 H GLY A 80 0.218 6.158 30.759 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -0.339 6.923 28.557 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -0.171 8.584 29.091 1.00 0.00 H new ATOM 239 N TRP A 81 2.241 6.344 28.724 1.00 0.00 N ATOM 240 CA TRP A 81 3.584 5.951 28.364 1.00 0.00 C ATOM 241 C TRP A 81 3.506 4.494 27.897 1.00 0.00 C ATOM 242 O TRP A 81 2.423 3.981 27.623 1.00 0.00 O ATOM 243 CB TRP A 81 4.447 6.063 29.619 1.00 0.00 C ATOM 244 CG TRP A 81 3.786 5.740 30.898 1.00 0.00 C ATOM 245 CD1 TRP A 81 3.412 4.530 31.341 1.00 0.00 C ATOM 246 CD2 TRP A 81 3.421 6.690 31.918 1.00 0.00 C ATOM 247 NE1 TRP A 81 2.750 4.703 32.534 1.00 0.00 N ATOM 248 CE2 TRP A 81 2.814 6.003 32.994 1.00 0.00 C ATOM 249 CE3 TRP A 81 3.581 8.076 32.011 1.00 0.00 C ATOM 250 CZ2 TRP A 81 2.429 6.668 34.166 1.00 0.00 C ATOM 251 CZ3 TRP A 81 3.165 8.769 33.164 1.00 0.00 C ATOM 252 CH2 TRP A 81 2.604 8.062 34.247 1.00 0.00 C ATOM 0 H TRP A 81 1.673 5.521 28.923 1.00 0.00 H new ATOM 0 HA TRP A 81 4.011 6.573 27.577 1.00 0.00 H new ATOM 0 HB2 TRP A 81 5.307 5.404 29.503 1.00 0.00 H new ATOM 0 HB3 TRP A 81 4.831 7.081 29.680 1.00 0.00 H new ATOM 0 HD1 TRP A 81 3.598 3.587 30.848 1.00 0.00 H new ATOM 0 HE1 TRP A 81 2.265 3.952 33.025 1.00 0.00 H new ATOM 0 HE3 TRP A 81 4.027 8.620 31.192 1.00 0.00 H new ATOM 0 HZ2 TRP A 81 2.005 6.119 34.994 1.00 0.00 H new ATOM 0 HZ3 TRP A 81 3.276 9.842 33.219 1.00 0.00 H new ATOM 0 HH2 TRP A 81 2.308 8.591 35.141 1.00 0.00 H new ATOM 263 N GLY A 82 4.646 3.810 27.896 1.00 0.00 N ATOM 264 CA GLY A 82 4.802 2.398 27.549 1.00 0.00 C ATOM 265 C GLY A 82 4.291 1.448 28.637 1.00 0.00 C ATOM 266 O GLY A 82 5.030 0.591 29.099 1.00 0.00 O ATOM 0 H GLY A 82 5.532 4.246 28.150 1.00 0.00 H new ATOM 0 HA2 GLY A 82 4.267 2.198 26.621 1.00 0.00 H new ATOM 0 HA3 GLY A 82 5.856 2.191 27.361 1.00 0.00 H new ATOM 270 N GLN A 83 3.044 1.597 29.079 1.00 0.00 N ATOM 271 CA GLN A 83 2.318 0.661 29.920 1.00 0.00 C ATOM 272 C GLN A 83 1.033 0.204 29.223 1.00 0.00 C ATOM 273 O GLN A 83 0.859 -0.995 29.032 1.00 0.00 O ATOM 274 CB GLN A 83 2.012 1.299 31.287 1.00 0.00 C ATOM 275 CG GLN A 83 3.093 1.101 32.339 1.00 0.00 C ATOM 276 CD GLN A 83 2.872 -0.269 32.947 1.00 0.00 C ATOM 277 OE1 GLN A 83 2.273 -0.406 34.000 1.00 0.00 O ATOM 278 NE2 GLN A 83 3.147 -1.312 32.190 1.00 0.00 N ATOM 0 H GLN A 83 2.488 2.419 28.845 1.00 0.00 H new ATOM 0 HA GLN A 83 2.940 -0.218 30.089 1.00 0.00 H new ATOM 0 HB2 GLN A 83 1.853 2.368 31.146 1.00 0.00 H new ATOM 0 HB3 GLN A 83 1.077 0.885 31.664 1.00 0.00 H new ATOM 0 HG2 GLN A 83 4.084 1.169 31.891 1.00 0.00 H new ATOM 0 HG3 GLN A 83 3.035 1.876 33.103 1.00 0.00 H new ATOM 0 HE21 GLN A 83 3.649 -1.186 31.311 1.00 0.00 H new ATOM 0 HE22 GLN A 83 2.858 -2.245 32.483 1.00 0.00 H new ATOM 287 N PRO A 84 0.118 1.113 28.846 1.00 0.00 N ATOM 288 CA PRO A 84 -1.030 0.808 28.006 1.00 0.00 C ATOM 289 C PRO A 84 -0.537 0.336 26.634 1.00 0.00 C ATOM 290 O PRO A 84 -0.156 1.150 25.794 1.00 0.00 O ATOM 291 CB PRO A 84 -1.857 2.101 27.942 1.00 0.00 C ATOM 292 CG PRO A 84 -0.842 3.191 28.284 1.00 0.00 C ATOM 293 CD PRO A 84 0.061 2.491 29.277 1.00 0.00 C ATOM 0 HA PRO A 84 -1.651 0.002 28.396 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -2.290 2.252 26.953 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -2.683 2.085 28.653 1.00 0.00 H new ATOM 0 HG2 PRO A 84 -0.295 3.528 27.404 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -1.319 4.070 28.718 1.00 0.00 H new ATOM 0 HD2 PRO A 84 1.054 2.940 29.288 1.00 0.00 H new ATOM 0 HD3 PRO A 84 -0.335 2.569 30.290 1.00 0.00 H new TER 301 PRO A 84