USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=3 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= -0.373 X(o=-0.37,f=-0.075) USER MOD Single : A 67 GLN :FLIP amide:sc= -0.509 F(o=-1.3,f=-0.51) USER MOD Single : A 69 HIS : no HE2:sc= -3.66! C(o=-3.7!,f=-3.9!) USER MOD Single : A 75 GLN : amide:sc= 0.061 K(o=0.061,f=-1.4) USER MOD Single : A 77 HIS :FLIP no HD1:sc= -0.169 F(o=-0.89,f=-0.17) USER MOD Single : A 83 GLN : amide:sc= -0.148 K(o=-0.15,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 61 2.441 -7.312 39.781 1.00 0.00 N ATOM 2 CA HIS A 61 2.576 -5.867 39.941 1.00 0.00 C ATOM 3 C HIS A 61 4.009 -5.344 39.790 1.00 0.00 C ATOM 4 O HIS A 61 4.315 -4.699 38.786 1.00 0.00 O ATOM 5 CB HIS A 61 1.886 -5.333 41.203 1.00 0.00 C ATOM 6 CG HIS A 61 1.924 -3.825 41.271 1.00 0.00 C ATOM 7 ND1 HIS A 61 2.006 -3.056 42.413 1.00 0.00 N ATOM 8 CD2 HIS A 61 1.962 -2.977 40.196 1.00 0.00 C ATOM 9 CE1 HIS A 61 2.084 -1.770 42.027 1.00 0.00 C ATOM 10 NE2 HIS A 61 2.059 -1.679 40.690 1.00 0.00 N ATOM 0 HA HIS A 61 2.033 -5.452 39.092 1.00 0.00 H new ATOM 0 HB2 HIS A 61 0.850 -5.671 41.221 1.00 0.00 H new ATOM 0 HB3 HIS A 61 2.372 -5.748 42.086 1.00 0.00 H new ATOM 0 HD2 HIS A 61 1.924 -3.263 39.155 1.00 0.00 H new ATOM 0 HE1 HIS A 61 2.157 -0.929 42.700 1.00 0.00 H new ATOM 0 HE2 HIS A 61 2.103 -0.822 40.139 1.00 0.00 H new ATOM 18 N GLY A 62 4.876 -5.556 40.771 1.00 0.00 N ATOM 19 CA GLY A 62 6.217 -4.987 40.799 1.00 0.00 C ATOM 20 C GLY A 62 6.187 -3.482 41.048 1.00 0.00 C ATOM 21 O GLY A 62 6.515 -3.022 42.135 1.00 0.00 O ATOM 0 H GLY A 62 4.664 -6.137 41.582 1.00 0.00 H new ATOM 0 HA2 GLY A 62 6.802 -5.473 41.579 1.00 0.00 H new ATOM 0 HA3 GLY A 62 6.718 -5.189 39.852 1.00 0.00 H new ATOM 25 N GLY A 63 5.810 -2.735 40.014 1.00 0.00 N ATOM 26 CA GLY A 63 5.877 -1.286 39.942 1.00 0.00 C ATOM 27 C GLY A 63 4.895 -0.682 38.938 1.00 0.00 C ATOM 28 O GLY A 63 4.859 0.540 38.836 1.00 0.00 O ATOM 0 H GLY A 63 5.431 -3.149 39.162 1.00 0.00 H new ATOM 0 HA2 GLY A 63 5.677 -0.871 40.930 1.00 0.00 H new ATOM 0 HA3 GLY A 63 6.890 -0.990 39.671 1.00 0.00 H new ATOM 32 N GLY A 64 4.090 -1.483 38.218 1.00 0.00 N ATOM 33 CA GLY A 64 2.921 -0.924 37.524 1.00 0.00 C ATOM 34 C GLY A 64 3.115 -0.886 36.020 1.00 0.00 C ATOM 35 O GLY A 64 2.971 0.159 35.390 1.00 0.00 O ATOM 0 H GLY A 64 4.222 -2.488 38.104 1.00 0.00 H new ATOM 0 HA2 GLY A 64 2.040 -1.521 37.761 1.00 0.00 H new ATOM 0 HA3 GLY A 64 2.731 0.085 37.890 1.00 0.00 H new ATOM 39 N TRP A 65 3.496 -2.033 35.462 1.00 0.00 N ATOM 40 CA TRP A 65 3.925 -2.198 34.083 1.00 0.00 C ATOM 41 C TRP A 65 3.338 -3.500 33.509 1.00 0.00 C ATOM 42 O TRP A 65 2.129 -3.709 33.563 1.00 0.00 O ATOM 43 CB TRP A 65 5.463 -2.099 34.095 1.00 0.00 C ATOM 44 CG TRP A 65 6.163 -2.690 35.271 1.00 0.00 C ATOM 45 CD1 TRP A 65 5.801 -3.819 35.907 1.00 0.00 C ATOM 46 CD2 TRP A 65 7.289 -2.145 36.022 1.00 0.00 C ATOM 47 NE1 TRP A 65 6.586 -3.978 37.012 1.00 0.00 N ATOM 48 CE2 TRP A 65 7.557 -3.010 37.119 1.00 0.00 C ATOM 49 CE3 TRP A 65 8.098 -0.997 35.899 1.00 0.00 C ATOM 50 CZ2 TRP A 65 8.594 -2.775 38.032 1.00 0.00 C ATOM 51 CZ3 TRP A 65 9.138 -0.742 36.812 1.00 0.00 C ATOM 52 CH2 TRP A 65 9.392 -1.631 37.872 1.00 0.00 C ATOM 0 H TRP A 65 3.513 -2.908 35.985 1.00 0.00 H new ATOM 0 HA TRP A 65 3.554 -1.426 33.409 1.00 0.00 H new ATOM 0 HB2 TRP A 65 5.842 -2.583 33.195 1.00 0.00 H new ATOM 0 HB3 TRP A 65 5.737 -1.046 34.030 1.00 0.00 H new ATOM 0 HD1 TRP A 65 5.016 -4.491 35.594 1.00 0.00 H new ATOM 0 HE1 TRP A 65 6.465 -4.734 37.686 1.00 0.00 H new ATOM 0 HE3 TRP A 65 7.917 -0.303 35.092 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 8.776 -3.462 38.845 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 9.746 0.143 36.698 1.00 0.00 H new ATOM 0 HH2 TRP A 65 10.199 -1.434 38.562 1.00 0.00 H new ATOM 63 N GLY A 66 4.158 -4.412 32.975 1.00 0.00 N ATOM 64 CA GLY A 66 3.670 -5.646 32.354 1.00 0.00 C ATOM 65 C GLY A 66 3.368 -6.772 33.350 1.00 0.00 C ATOM 66 O GLY A 66 2.642 -7.700 33.014 1.00 0.00 O ATOM 0 H GLY A 66 5.173 -4.315 32.961 1.00 0.00 H new ATOM 0 HA2 GLY A 66 2.765 -5.422 31.790 1.00 0.00 H new ATOM 0 HA3 GLY A 66 4.413 -5.998 31.638 1.00 0.00 H new ATOM 70 N GLN A 67 3.916 -6.705 34.567 1.00 0.00 N ATOM 71 CA GLN A 67 3.752 -7.694 35.621 1.00 0.00 C ATOM 72 C GLN A 67 2.340 -7.756 36.231 1.00 0.00 C ATOM 73 O GLN A 67 1.960 -8.830 36.686 1.00 0.00 O ATOM 74 CB GLN A 67 4.749 -7.354 36.721 1.00 0.00 C ATOM 75 CG GLN A 67 6.210 -7.468 36.266 1.00 0.00 C ATOM 76 CD GLN A 67 7.170 -7.121 37.390 1.00 0.00 C ATOM 77 OE1 GLN A 67 6.823 -7.449 38.614 1.00 0.00 O flip ATOM 78 NE2 GLN A 67 8.190 -6.485 37.192 1.00 0.00 N flip ATOM 0 H GLN A 67 4.510 -5.925 34.850 1.00 0.00 H new ATOM 0 HA GLN A 67 3.922 -8.673 35.174 1.00 0.00 H new ATOM 0 HB2 GLN A 67 4.562 -6.339 37.071 1.00 0.00 H new ATOM 0 HB3 GLN A 67 4.586 -8.019 37.569 1.00 0.00 H new ATOM 0 HG2 GLN A 67 6.406 -8.482 35.918 1.00 0.00 H new ATOM 0 HG3 GLN A 67 6.382 -6.802 35.420 1.00 0.00 H new ATOM 0 HE21 GLN A 67 8.457 -6.232 36.241 1.00 0.00 H new ATOM 0 HE22 GLN A 67 8.777 -6.206 37.978 1.00 0.00 H new ATOM 87 N PRO A 68 1.591 -6.646 36.379 1.00 0.00 N ATOM 88 CA PRO A 68 0.184 -6.699 36.750 1.00 0.00 C ATOM 89 C PRO A 68 -0.629 -7.133 35.525 1.00 0.00 C ATOM 90 O PRO A 68 -1.021 -8.293 35.435 1.00 0.00 O ATOM 91 CB PRO A 68 -0.154 -5.306 37.300 1.00 0.00 C ATOM 92 CG PRO A 68 0.852 -4.383 36.610 1.00 0.00 C ATOM 93 CD PRO A 68 2.068 -5.276 36.429 1.00 0.00 C ATOM 0 HA PRO A 68 -0.055 -7.431 37.521 1.00 0.00 H new ATOM 0 HB2 PRO A 68 -1.181 -5.023 37.067 1.00 0.00 H new ATOM 0 HB3 PRO A 68 -0.051 -5.269 38.385 1.00 0.00 H new ATOM 0 HG2 PRO A 68 0.475 -4.017 35.655 1.00 0.00 H new ATOM 0 HG3 PRO A 68 1.081 -3.508 37.219 1.00 0.00 H new ATOM 0 HD2 PRO A 68 2.600 -5.020 35.513 1.00 0.00 H new ATOM 0 HD3 PRO A 68 2.769 -5.143 37.253 1.00 0.00 H new ATOM 101 N HIS A 69 -0.829 -6.228 34.557 1.00 0.00 N ATOM 102 CA HIS A 69 -1.646 -6.445 33.372 1.00 0.00 C ATOM 103 C HIS A 69 -3.027 -7.048 33.711 1.00 0.00 C ATOM 104 O HIS A 69 -3.532 -6.837 34.808 1.00 0.00 O ATOM 105 CB HIS A 69 -0.825 -7.174 32.293 1.00 0.00 C ATOM 106 CG HIS A 69 -1.471 -7.163 30.931 1.00 0.00 C ATOM 107 ND1 HIS A 69 -1.421 -8.175 29.999 1.00 0.00 N ATOM 108 CD2 HIS A 69 -2.363 -6.230 30.476 1.00 0.00 C ATOM 109 CE1 HIS A 69 -2.274 -7.858 29.008 1.00 0.00 C ATOM 110 NE2 HIS A 69 -2.891 -6.698 29.280 1.00 0.00 N ATOM 0 H HIS A 69 -0.410 -5.298 34.585 1.00 0.00 H new ATOM 0 HA HIS A 69 -1.915 -5.487 32.926 1.00 0.00 H new ATOM 0 HB2 HIS A 69 0.159 -6.711 32.223 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -0.669 -8.207 32.603 1.00 0.00 H new ATOM 0 HD1 HIS A 69 -0.842 -9.013 30.050 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -2.612 -5.297 30.960 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -2.438 -8.452 28.121 1.00 0.00 H new ATOM 118 N GLY A 70 -3.741 -7.635 32.745 1.00 0.00 N ATOM 119 CA GLY A 70 -5.114 -8.079 32.943 1.00 0.00 C ATOM 120 C GLY A 70 -6.013 -7.941 31.724 1.00 0.00 C ATOM 121 O GLY A 70 -7.095 -8.507 31.741 1.00 0.00 O ATOM 0 H GLY A 70 -3.380 -7.813 31.808 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -5.102 -9.125 33.251 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -5.550 -7.510 33.764 1.00 0.00 H new ATOM 125 N GLY A 71 -5.623 -7.169 30.706 1.00 0.00 N ATOM 126 CA GLY A 71 -6.462 -6.946 29.533 1.00 0.00 C ATOM 127 C GLY A 71 -6.097 -5.694 28.737 1.00 0.00 C ATOM 128 O GLY A 71 -6.434 -5.635 27.561 1.00 0.00 O ATOM 0 H GLY A 71 -4.725 -6.687 30.674 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -6.391 -7.814 28.878 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -7.502 -6.871 29.852 1.00 0.00 H new ATOM 132 N GLY A 72 -5.388 -4.722 29.333 1.00 0.00 N ATOM 133 CA GLY A 72 -4.839 -3.590 28.566 1.00 0.00 C ATOM 134 C GLY A 72 -5.389 -2.240 29.015 1.00 0.00 C ATOM 135 O GLY A 72 -5.568 -1.344 28.200 1.00 0.00 O ATOM 0 H GLY A 72 -5.183 -4.695 30.332 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -3.754 -3.584 28.665 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -5.062 -3.733 27.509 1.00 0.00 H new ATOM 139 N TRP A 73 -5.725 -2.130 30.300 1.00 0.00 N ATOM 140 CA TRP A 73 -6.559 -1.087 30.877 1.00 0.00 C ATOM 141 C TRP A 73 -5.830 -0.444 32.072 1.00 0.00 C ATOM 142 O TRP A 73 -4.612 -0.279 32.052 1.00 0.00 O ATOM 143 CB TRP A 73 -7.926 -1.745 31.174 1.00 0.00 C ATOM 144 CG TRP A 73 -7.962 -3.166 31.631 1.00 0.00 C ATOM 145 CD1 TRP A 73 -7.028 -3.797 32.367 1.00 0.00 C ATOM 146 CD2 TRP A 73 -9.010 -4.144 31.371 1.00 0.00 C ATOM 147 NE1 TRP A 73 -7.451 -5.076 32.617 1.00 0.00 N ATOM 148 CE2 TRP A 73 -8.672 -5.350 32.043 1.00 0.00 C ATOM 149 CE3 TRP A 73 -10.212 -4.132 30.636 1.00 0.00 C ATOM 150 CZ2 TRP A 73 -9.504 -6.478 32.027 1.00 0.00 C ATOM 151 CZ3 TRP A 73 -11.051 -5.261 30.596 1.00 0.00 C ATOM 152 CH2 TRP A 73 -10.701 -6.431 31.294 1.00 0.00 C ATOM 0 H TRP A 73 -5.405 -2.801 30.998 1.00 0.00 H new ATOM 0 HA TRP A 73 -6.748 -0.244 30.213 1.00 0.00 H new ATOM 0 HB2 TRP A 73 -8.423 -1.142 31.934 1.00 0.00 H new ATOM 0 HB3 TRP A 73 -8.528 -1.675 30.268 1.00 0.00 H new ATOM 0 HD1 TRP A 73 -6.097 -3.366 32.705 1.00 0.00 H new ATOM 0 HE1 TRP A 73 -6.920 -5.751 33.168 1.00 0.00 H new ATOM 0 HE3 TRP A 73 -10.494 -3.241 30.094 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 -9.229 -7.370 32.570 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -11.968 -5.229 30.027 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -11.352 -7.292 31.266 1.00 0.00 H new ATOM 163 N GLY A 74 -6.533 -0.100 33.150 1.00 0.00 N ATOM 164 CA GLY A 74 -5.918 0.539 34.316 1.00 0.00 C ATOM 165 C GLY A 74 -4.874 -0.339 35.017 1.00 0.00 C ATOM 166 O GLY A 74 -3.971 0.179 35.660 1.00 0.00 O ATOM 0 H GLY A 74 -7.537 -0.254 33.241 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -5.446 1.470 34.003 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -6.699 0.801 35.030 1.00 0.00 H new ATOM 170 N GLN A 75 -4.985 -1.663 34.882 1.00 0.00 N ATOM 171 CA GLN A 75 -4.165 -2.642 35.584 1.00 0.00 C ATOM 172 C GLN A 75 -2.700 -2.614 35.114 1.00 0.00 C ATOM 173 O GLN A 75 -1.818 -2.585 35.968 1.00 0.00 O ATOM 174 CB GLN A 75 -4.756 -4.051 35.410 1.00 0.00 C ATOM 175 CG GLN A 75 -6.047 -4.404 36.159 1.00 0.00 C ATOM 176 CD GLN A 75 -7.080 -3.284 36.133 1.00 0.00 C ATOM 177 OE1 GLN A 75 -7.128 -2.434 37.006 1.00 0.00 O ATOM 178 NE2 GLN A 75 -7.853 -3.174 35.067 1.00 0.00 N ATOM 0 H GLN A 75 -5.671 -2.092 34.261 1.00 0.00 H new ATOM 0 HA GLN A 75 -4.171 -2.376 36.641 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -4.938 -4.204 34.346 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -3.993 -4.769 35.710 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -6.482 -5.301 35.718 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -5.805 -4.643 37.195 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -7.816 -3.883 34.335 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -8.487 -2.380 34.976 1.00 0.00 H new ATOM 187 N PRO A 76 -2.393 -2.691 33.800 1.00 0.00 N ATOM 188 CA PRO A 76 -1.022 -2.561 33.325 1.00 0.00 C ATOM 189 C PRO A 76 -0.479 -1.152 33.559 1.00 0.00 C ATOM 190 O PRO A 76 0.602 -1.037 34.119 1.00 0.00 O ATOM 191 CB PRO A 76 -1.019 -2.948 31.847 1.00 0.00 C ATOM 192 CG PRO A 76 -2.459 -2.684 31.430 1.00 0.00 C ATOM 193 CD PRO A 76 -3.272 -2.991 32.684 1.00 0.00 C ATOM 0 HA PRO A 76 -0.357 -3.221 33.881 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -0.314 -2.347 31.272 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -0.740 -3.992 31.702 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -2.598 -1.652 31.108 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -2.756 -3.321 30.597 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -4.177 -2.384 32.723 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -3.587 -4.034 32.702 1.00 0.00 H new ATOM 201 N HIS A 77 -1.198 -0.099 33.144 1.00 0.00 N ATOM 202 CA HIS A 77 -0.816 1.307 33.269 1.00 0.00 C ATOM 203 C HIS A 77 0.491 1.682 32.557 1.00 0.00 C ATOM 204 O HIS A 77 0.449 2.436 31.588 1.00 0.00 O ATOM 205 CB HIS A 77 -0.858 1.800 34.723 1.00 0.00 C ATOM 206 CG HIS A 77 -0.577 3.279 34.844 1.00 0.00 C ATOM 207 ND1 HIS A 77 -0.683 4.214 33.846 1.00 0.00 N flip ATOM 208 CD2 HIS A 77 -0.091 3.919 35.961 1.00 0.00 C flip ATOM 209 CE1 HIS A 77 -0.244 5.431 34.364 1.00 0.00 C flip ATOM 210 NE2 HIS A 77 0.092 5.213 35.644 1.00 0.00 N flip ATOM 0 H HIS A 77 -2.104 -0.215 32.691 1.00 0.00 H new ATOM 0 HA HIS A 77 -1.588 1.850 32.724 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -1.839 1.584 35.147 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -0.127 1.246 35.312 1.00 0.00 H new ATOM 0 HD2 HIS A 77 0.108 3.464 36.920 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -0.185 6.371 33.835 1.00 0.00 H new ATOM 0 HE2 HIS A 77 0.437 5.927 36.286 1.00 0.00 H new ATOM 218 N GLY A 78 1.649 1.259 33.045 1.00 0.00 N ATOM 219 CA GLY A 78 2.955 1.424 32.421 1.00 0.00 C ATOM 220 C GLY A 78 3.451 2.862 32.259 1.00 0.00 C ATOM 221 O GLY A 78 4.563 3.015 31.765 1.00 0.00 O ATOM 0 H GLY A 78 1.706 0.765 33.935 1.00 0.00 H new ATOM 0 HA2 GLY A 78 3.688 0.873 33.011 1.00 0.00 H new ATOM 0 HA3 GLY A 78 2.925 0.959 31.435 1.00 0.00 H new ATOM 225 N GLY A 79 2.680 3.892 32.629 1.00 0.00 N ATOM 226 CA GLY A 79 3.044 5.296 32.462 1.00 0.00 C ATOM 227 C GLY A 79 1.976 6.147 31.768 1.00 0.00 C ATOM 228 O GLY A 79 2.151 7.360 31.717 1.00 0.00 O ATOM 0 H GLY A 79 1.765 3.765 33.062 1.00 0.00 H new ATOM 0 HA2 GLY A 79 3.252 5.724 33.443 1.00 0.00 H new ATOM 0 HA3 GLY A 79 3.968 5.354 31.887 1.00 0.00 H new ATOM 232 N GLY A 80 0.871 5.564 31.273 1.00 0.00 N ATOM 233 CA GLY A 80 -0.367 6.346 31.090 1.00 0.00 C ATOM 234 C GLY A 80 -0.832 6.490 29.643 1.00 0.00 C ATOM 235 O GLY A 80 -1.595 7.395 29.328 1.00 0.00 O ATOM 0 H GLY A 80 0.806 4.584 30.999 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -1.164 5.876 31.667 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -0.215 7.341 31.508 1.00 0.00 H new ATOM 239 N TRP A 81 -0.351 5.626 28.754 1.00 0.00 N ATOM 240 CA TRP A 81 -0.287 5.871 27.316 1.00 0.00 C ATOM 241 C TRP A 81 -0.850 4.690 26.516 1.00 0.00 C ATOM 242 O TRP A 81 -2.064 4.527 26.447 1.00 0.00 O ATOM 243 CB TRP A 81 1.180 6.221 27.002 1.00 0.00 C ATOM 244 CG TRP A 81 2.218 5.507 27.803 1.00 0.00 C ATOM 245 CD1 TRP A 81 2.159 4.218 28.202 1.00 0.00 C ATOM 246 CD2 TRP A 81 3.452 6.042 28.380 1.00 0.00 C ATOM 247 NE1 TRP A 81 3.222 3.948 28.996 1.00 0.00 N ATOM 248 CE2 TRP A 81 4.117 4.992 29.075 1.00 0.00 C ATOM 249 CE3 TRP A 81 4.041 7.320 28.435 1.00 0.00 C ATOM 250 CZ2 TRP A 81 5.382 5.165 29.653 1.00 0.00 C ATOM 251 CZ3 TRP A 81 5.304 7.516 29.034 1.00 0.00 C ATOM 252 CH2 TRP A 81 5.968 6.441 29.649 1.00 0.00 C ATOM 0 H TRP A 81 0.015 4.712 29.020 1.00 0.00 H new ATOM 0 HA TRP A 81 -0.921 6.704 27.012 1.00 0.00 H new ATOM 0 HB2 TRP A 81 1.362 6.016 25.947 1.00 0.00 H new ATOM 0 HB3 TRP A 81 1.314 7.293 27.147 1.00 0.00 H new ATOM 0 HD1 TRP A 81 1.386 3.514 27.931 1.00 0.00 H new ATOM 0 HE1 TRP A 81 3.347 3.062 29.486 1.00 0.00 H new ATOM 0 HE3 TRP A 81 3.517 8.164 28.012 1.00 0.00 H new ATOM 0 HZ2 TRP A 81 5.900 4.327 30.096 1.00 0.00 H new ATOM 0 HZ3 TRP A 81 5.761 8.494 29.020 1.00 0.00 H new ATOM 0 HH2 TRP A 81 6.928 6.596 30.118 1.00 0.00 H new ATOM 263 N GLY A 82 0.004 3.814 25.972 1.00 0.00 N ATOM 264 CA GLY A 82 -0.423 2.684 25.157 1.00 0.00 C ATOM 265 C GLY A 82 -0.631 1.396 25.955 1.00 0.00 C ATOM 266 O GLY A 82 -1.192 0.446 25.420 1.00 0.00 O ATOM 0 H GLY A 82 1.015 3.875 26.089 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -1.354 2.943 24.652 1.00 0.00 H new ATOM 0 HA3 GLY A 82 0.322 2.505 24.381 1.00 0.00 H new ATOM 270 N GLN A 83 -0.181 1.305 27.212 1.00 0.00 N ATOM 271 CA GLN A 83 -0.485 0.166 28.063 1.00 0.00 C ATOM 272 C GLN A 83 -1.934 0.201 28.577 1.00 0.00 C ATOM 273 O GLN A 83 -2.537 -0.870 28.642 1.00 0.00 O ATOM 274 CB GLN A 83 0.505 0.108 29.230 1.00 0.00 C ATOM 275 CG GLN A 83 1.853 -0.496 28.861 1.00 0.00 C ATOM 276 CD GLN A 83 2.708 0.421 28.005 1.00 0.00 C ATOM 277 OE1 GLN A 83 3.410 1.258 28.543 1.00 0.00 O ATOM 278 NE2 GLN A 83 2.635 0.341 26.686 1.00 0.00 N ATOM 0 H GLN A 83 0.399 2.016 27.658 1.00 0.00 H new ATOM 0 HA GLN A 83 -0.383 -0.738 27.462 1.00 0.00 H new ATOM 0 HB2 GLN A 83 0.661 1.117 29.612 1.00 0.00 H new ATOM 0 HB3 GLN A 83 0.065 -0.475 30.039 1.00 0.00 H new ATOM 0 HG2 GLN A 83 2.396 -0.740 29.774 1.00 0.00 H new ATOM 0 HG3 GLN A 83 1.690 -1.432 28.327 1.00 0.00 H new ATOM 0 HE21 GLN A 83 2.043 -0.366 26.250 1.00 0.00 H new ATOM 0 HE22 GLN A 83 3.171 0.986 26.106 1.00 0.00 H new ATOM 287 N PRO A 84 -2.467 1.374 28.988 1.00 0.00 N ATOM 288 CA PRO A 84 -3.796 1.493 29.560 1.00 0.00 C ATOM 289 C PRO A 84 -4.891 1.887 28.556 1.00 0.00 C ATOM 290 O PRO A 84 -6.068 1.684 28.855 1.00 0.00 O ATOM 291 CB PRO A 84 -3.646 2.545 30.662 1.00 0.00 C ATOM 292 CG PRO A 84 -2.596 3.504 30.096 1.00 0.00 C ATOM 293 CD PRO A 84 -1.751 2.615 29.211 1.00 0.00 C ATOM 0 HA PRO A 84 -4.134 0.524 29.928 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -4.589 3.054 30.863 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -3.318 2.099 31.601 1.00 0.00 H new ATOM 0 HG2 PRO A 84 -3.055 4.314 29.530 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -2.003 3.964 30.887 1.00 0.00 H new ATOM 0 HD2 PRO A 84 -1.546 3.110 28.262 1.00 0.00 H new ATOM 0 HD3 PRO A 84 -0.788 2.417 29.682 1.00 0.00 H new TER 301 PRO A 84