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 HE2:sc= -3.08! C(o=-3.1!,f=-5.4!) USER MOD Single : A 67 GLN : amide:sc= -0.0226 K(o=-0.023,f=-1.1) USER MOD Single : A 69 HIS : no HD1:sc= -0.364 X(o=-0.36,f=-0.015) USER MOD Single : A 75 GLN : amide:sc= -0.958 X(o=-0.96,f=-0.63) USER MOD Single : A 77 HIS :FLIP no HD1:sc= -0.242 F(o=-0.81,f=-0.24) USER MOD Single : A 83 GLN : amide:sc= -2.2 X(o=-2.2,f=-2) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 61 0.723 -1.283 37.340 1.00 0.00 N ATOM 2 CA HIS A 61 2.166 -1.463 37.273 1.00 0.00 C ATOM 3 C HIS A 61 2.720 -1.991 38.611 1.00 0.00 C ATOM 4 O HIS A 61 1.962 -2.465 39.449 1.00 0.00 O ATOM 5 CB HIS A 61 2.847 -0.210 36.681 1.00 0.00 C ATOM 6 CG HIS A 61 4.306 -0.407 36.361 1.00 0.00 C ATOM 7 ND1 HIS A 61 5.334 0.443 36.706 1.00 0.00 N ATOM 8 CD2 HIS A 61 4.862 -1.562 35.883 1.00 0.00 C ATOM 9 CE1 HIS A 61 6.489 -0.193 36.443 1.00 0.00 C ATOM 10 NE2 HIS A 61 6.243 -1.431 35.986 1.00 0.00 N ATOM 0 HA HIS A 61 2.420 -2.253 36.566 1.00 0.00 H new ATOM 0 HB2 HIS A 61 2.321 0.083 35.772 1.00 0.00 H new ATOM 0 HB3 HIS A 61 2.747 0.615 37.387 1.00 0.00 H new ATOM 0 HD1 HIS A 61 5.237 1.383 37.091 1.00 0.00 H new ATOM 0 HD2 HIS A 61 4.327 -2.417 35.497 1.00 0.00 H new ATOM 0 HE1 HIS A 61 7.473 0.231 36.580 1.00 0.00 H new ATOM 18 N GLY A 62 4.046 -2.064 38.766 1.00 0.00 N ATOM 19 CA GLY A 62 4.662 -2.739 39.898 1.00 0.00 C ATOM 20 C GLY A 62 6.080 -3.242 39.653 1.00 0.00 C ATOM 21 O GLY A 62 6.689 -3.714 40.602 1.00 0.00 O ATOM 0 H GLY A 62 4.714 -1.657 38.111 1.00 0.00 H new ATOM 0 HA2 GLY A 62 4.677 -2.054 40.746 1.00 0.00 H new ATOM 0 HA3 GLY A 62 4.036 -3.585 40.182 1.00 0.00 H new ATOM 25 N GLY A 63 6.601 -3.208 38.423 1.00 0.00 N ATOM 26 CA GLY A 63 7.964 -3.649 38.124 1.00 0.00 C ATOM 27 C GLY A 63 8.169 -4.048 36.663 1.00 0.00 C ATOM 28 O GLY A 63 9.294 -3.975 36.180 1.00 0.00 O ATOM 0 H GLY A 63 6.088 -2.874 37.607 1.00 0.00 H new ATOM 0 HA2 GLY A 63 8.660 -2.848 38.375 1.00 0.00 H new ATOM 0 HA3 GLY A 63 8.211 -4.497 38.762 1.00 0.00 H new ATOM 32 N GLY A 64 7.099 -4.423 35.949 1.00 0.00 N ATOM 33 CA GLY A 64 7.137 -4.618 34.491 1.00 0.00 C ATOM 34 C GLY A 64 6.686 -6.012 34.056 1.00 0.00 C ATOM 35 O GLY A 64 7.067 -6.492 32.995 1.00 0.00 O ATOM 0 H GLY A 64 6.184 -4.600 36.364 1.00 0.00 H new ATOM 0 HA2 GLY A 64 6.500 -3.873 34.015 1.00 0.00 H new ATOM 0 HA3 GLY A 64 8.152 -4.444 34.134 1.00 0.00 H new ATOM 39 N TRP A 65 5.914 -6.678 34.912 1.00 0.00 N ATOM 40 CA TRP A 65 5.652 -8.113 34.890 1.00 0.00 C ATOM 41 C TRP A 65 4.152 -8.366 34.678 1.00 0.00 C ATOM 42 O TRP A 65 3.576 -7.765 33.781 1.00 0.00 O ATOM 43 CB TRP A 65 6.285 -8.711 36.163 1.00 0.00 C ATOM 44 CG TRP A 65 6.303 -7.880 37.398 1.00 0.00 C ATOM 45 CD1 TRP A 65 5.354 -7.009 37.789 1.00 0.00 C ATOM 46 CD2 TRP A 65 7.354 -7.825 38.407 1.00 0.00 C ATOM 47 NE1 TRP A 65 5.739 -6.438 38.974 1.00 0.00 N ATOM 48 CE2 TRP A 65 6.946 -6.926 39.428 1.00 0.00 C ATOM 49 CE3 TRP A 65 8.607 -8.448 38.559 1.00 0.00 C ATOM 50 CZ2 TRP A 65 7.727 -6.686 40.568 1.00 0.00 C ATOM 51 CZ3 TRP A 65 9.410 -8.205 39.689 1.00 0.00 C ATOM 52 CH2 TRP A 65 8.968 -7.331 40.697 1.00 0.00 C ATOM 0 H TRP A 65 5.431 -6.207 35.677 1.00 0.00 H new ATOM 0 HA TRP A 65 6.115 -8.629 34.049 1.00 0.00 H new ATOM 0 HB2 TRP A 65 5.758 -9.637 36.393 1.00 0.00 H new ATOM 0 HB3 TRP A 65 7.315 -8.980 35.928 1.00 0.00 H new ATOM 0 HD1 TRP A 65 4.439 -6.795 37.256 1.00 0.00 H new ATOM 0 HE1 TRP A 65 5.193 -5.730 39.466 1.00 0.00 H new ATOM 0 HE3 TRP A 65 8.959 -9.125 37.794 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 7.378 -6.013 41.338 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 10.369 -8.692 39.782 1.00 0.00 H new ATOM 0 HH2 TRP A 65 9.581 -7.156 41.569 1.00 0.00 H new ATOM 63 N GLY A 66 3.499 -9.218 35.478 1.00 0.00 N ATOM 64 CA GLY A 66 2.082 -9.554 35.302 1.00 0.00 C ATOM 65 C GLY A 66 1.115 -8.601 36.011 1.00 0.00 C ATOM 66 O GLY A 66 -0.089 -8.697 35.797 1.00 0.00 O ATOM 0 H GLY A 66 3.939 -9.694 36.266 1.00 0.00 H new ATOM 0 HA2 GLY A 66 1.852 -9.560 34.237 1.00 0.00 H new ATOM 0 HA3 GLY A 66 1.912 -10.566 35.671 1.00 0.00 H new ATOM 70 N GLN A 67 1.633 -7.695 36.848 1.00 0.00 N ATOM 71 CA GLN A 67 0.868 -6.637 37.497 1.00 0.00 C ATOM 72 C GLN A 67 0.344 -5.676 36.419 1.00 0.00 C ATOM 73 O GLN A 67 -0.870 -5.538 36.299 1.00 0.00 O ATOM 74 CB GLN A 67 1.719 -5.918 38.567 1.00 0.00 C ATOM 75 CG GLN A 67 1.929 -6.667 39.889 1.00 0.00 C ATOM 76 CD GLN A 67 2.242 -8.149 39.712 1.00 0.00 C ATOM 77 OE1 GLN A 67 1.366 -8.998 39.687 1.00 0.00 O ATOM 78 NE2 GLN A 67 3.496 -8.503 39.489 1.00 0.00 N ATOM 0 H GLN A 67 2.622 -7.681 37.096 1.00 0.00 H new ATOM 0 HA GLN A 67 0.014 -7.062 38.025 1.00 0.00 H new ATOM 0 HB2 GLN A 67 2.697 -5.703 38.137 1.00 0.00 H new ATOM 0 HB3 GLN A 67 1.250 -4.959 38.788 1.00 0.00 H new ATOM 0 HG2 GLN A 67 2.744 -6.196 40.438 1.00 0.00 H new ATOM 0 HG3 GLN A 67 1.032 -6.565 40.500 1.00 0.00 H new ATOM 0 HE21 GLN A 67 4.235 -7.800 39.508 1.00 0.00 H new ATOM 0 HE22 GLN A 67 3.724 -9.479 39.298 1.00 0.00 H new ATOM 87 N PRO A 68 1.209 -5.021 35.612 1.00 0.00 N ATOM 88 CA PRO A 68 0.743 -4.173 34.524 1.00 0.00 C ATOM 89 C PRO A 68 0.062 -5.007 33.435 1.00 0.00 C ATOM 90 O PRO A 68 0.307 -6.208 33.324 1.00 0.00 O ATOM 91 CB PRO A 68 1.992 -3.487 33.982 1.00 0.00 C ATOM 92 CG PRO A 68 3.095 -4.500 34.252 1.00 0.00 C ATOM 93 CD PRO A 68 2.658 -5.161 35.550 1.00 0.00 C ATOM 0 HA PRO A 68 0.002 -3.450 34.865 1.00 0.00 H new ATOM 0 HB2 PRO A 68 1.900 -3.267 32.918 1.00 0.00 H new ATOM 0 HB3 PRO A 68 2.183 -2.541 34.488 1.00 0.00 H new ATOM 0 HG2 PRO A 68 3.182 -5.224 33.442 1.00 0.00 H new ATOM 0 HG3 PRO A 68 4.067 -4.018 34.354 1.00 0.00 H new ATOM 0 HD2 PRO A 68 2.948 -6.211 35.568 1.00 0.00 H new ATOM 0 HD3 PRO A 68 3.132 -4.684 36.408 1.00 0.00 H new ATOM 101 N HIS A 69 -0.745 -4.367 32.580 1.00 0.00 N ATOM 102 CA HIS A 69 -1.675 -5.027 31.675 1.00 0.00 C ATOM 103 C HIS A 69 -2.710 -5.866 32.432 1.00 0.00 C ATOM 104 O HIS A 69 -3.875 -5.469 32.469 1.00 0.00 O ATOM 105 CB HIS A 69 -0.974 -5.730 30.496 1.00 0.00 C ATOM 106 CG HIS A 69 -1.849 -5.859 29.267 1.00 0.00 C ATOM 107 ND1 HIS A 69 -1.414 -5.991 27.961 1.00 0.00 N ATOM 108 CD2 HIS A 69 -3.219 -5.806 29.235 1.00 0.00 C ATOM 109 CE1 HIS A 69 -2.502 -6.032 27.172 1.00 0.00 C ATOM 110 NE2 HIS A 69 -3.620 -5.909 27.906 1.00 0.00 N ATOM 0 H HIS A 69 -0.765 -3.350 32.502 1.00 0.00 H new ATOM 0 HA HIS A 69 -2.263 -4.253 31.182 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -0.073 -5.175 30.235 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -0.656 -6.723 30.812 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -3.871 -5.703 30.090 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -2.480 -6.148 26.098 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -4.578 -5.894 27.557 1.00 0.00 H new ATOM 118 N GLY A 70 -2.321 -6.978 33.048 1.00 0.00 N ATOM 119 CA GLY A 70 -3.066 -7.611 34.128 1.00 0.00 C ATOM 120 C GLY A 70 -4.495 -8.042 33.797 1.00 0.00 C ATOM 121 O GLY A 70 -5.253 -8.261 34.734 1.00 0.00 O ATOM 0 H GLY A 70 -1.463 -7.473 32.805 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -2.511 -8.489 34.459 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -3.102 -6.920 34.970 1.00 0.00 H new ATOM 125 N GLY A 71 -4.890 -8.118 32.519 1.00 0.00 N ATOM 126 CA GLY A 71 -6.221 -8.526 32.073 1.00 0.00 C ATOM 127 C GLY A 71 -6.930 -7.519 31.161 1.00 0.00 C ATOM 128 O GLY A 71 -7.868 -7.918 30.479 1.00 0.00 O ATOM 0 H GLY A 71 -4.268 -7.889 31.744 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -6.137 -9.476 31.545 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -6.844 -8.703 32.950 1.00 0.00 H new ATOM 132 N GLY A 72 -6.473 -6.261 31.073 1.00 0.00 N ATOM 133 CA GLY A 72 -6.875 -5.348 29.989 1.00 0.00 C ATOM 134 C GLY A 72 -7.544 -4.049 30.440 1.00 0.00 C ATOM 135 O GLY A 72 -8.086 -3.327 29.609 1.00 0.00 O ATOM 0 H GLY A 72 -5.822 -5.850 31.742 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -5.992 -5.097 29.402 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -7.559 -5.878 29.326 1.00 0.00 H new ATOM 139 N TRP A 73 -7.522 -3.739 31.736 1.00 0.00 N ATOM 140 CA TRP A 73 -8.443 -2.793 32.374 1.00 0.00 C ATOM 141 C TRP A 73 -7.707 -1.596 32.988 1.00 0.00 C ATOM 142 O TRP A 73 -7.321 -0.686 32.260 1.00 0.00 O ATOM 143 CB TRP A 73 -9.313 -3.584 33.368 1.00 0.00 C ATOM 144 CG TRP A 73 -8.675 -4.782 33.983 1.00 0.00 C ATOM 145 CD1 TRP A 73 -7.445 -4.838 34.529 1.00 0.00 C ATOM 146 CD2 TRP A 73 -9.200 -6.138 34.035 1.00 0.00 C ATOM 147 NE1 TRP A 73 -7.160 -6.136 34.835 1.00 0.00 N ATOM 148 CE2 TRP A 73 -8.238 -6.973 34.659 1.00 0.00 C ATOM 149 CE3 TRP A 73 -10.388 -6.743 33.596 1.00 0.00 C ATOM 150 CZ2 TRP A 73 -8.472 -8.335 34.900 1.00 0.00 C ATOM 151 CZ3 TRP A 73 -10.638 -8.111 33.817 1.00 0.00 C ATOM 152 CH2 TRP A 73 -9.686 -8.905 34.481 1.00 0.00 C ATOM 0 H TRP A 73 -6.850 -4.146 32.387 1.00 0.00 H new ATOM 0 HA TRP A 73 -9.100 -2.335 31.635 1.00 0.00 H new ATOM 0 HB2 TRP A 73 -9.621 -2.910 34.167 1.00 0.00 H new ATOM 0 HB3 TRP A 73 -10.219 -3.903 32.853 1.00 0.00 H new ATOM 0 HD1 TRP A 73 -6.792 -3.994 34.697 1.00 0.00 H new ATOM 0 HE1 TRP A 73 -6.246 -6.452 35.159 1.00 0.00 H new ATOM 0 HE3 TRP A 73 -11.125 -6.147 33.078 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 -7.729 -8.938 35.401 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -11.563 -8.552 33.476 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -9.887 -9.949 34.668 1.00 0.00 H new ATOM 163 N GLY A 74 -7.475 -1.595 34.307 1.00 0.00 N ATOM 164 CA GLY A 74 -6.808 -0.506 35.032 1.00 0.00 C ATOM 165 C GLY A 74 -5.348 -0.799 35.392 1.00 0.00 C ATOM 166 O GLY A 74 -4.692 0.011 36.040 1.00 0.00 O ATOM 0 H GLY A 74 -7.752 -2.368 34.913 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -6.847 0.398 34.425 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -7.363 -0.300 35.947 1.00 0.00 H new ATOM 170 N GLN A 75 -4.850 -1.981 35.030 1.00 0.00 N ATOM 171 CA GLN A 75 -3.474 -2.428 35.144 1.00 0.00 C ATOM 172 C GLN A 75 -2.636 -2.028 33.915 1.00 0.00 C ATOM 173 O GLN A 75 -1.466 -1.690 34.082 1.00 0.00 O ATOM 174 CB GLN A 75 -3.523 -3.952 35.329 1.00 0.00 C ATOM 175 CG GLN A 75 -3.858 -4.403 36.759 1.00 0.00 C ATOM 176 CD GLN A 75 -5.013 -3.626 37.378 1.00 0.00 C ATOM 177 OE1 GLN A 75 -6.175 -3.921 37.147 1.00 0.00 O ATOM 178 NE2 GLN A 75 -4.734 -2.529 38.061 1.00 0.00 N ATOM 0 H GLN A 75 -5.447 -2.699 34.620 1.00 0.00 H new ATOM 0 HA GLN A 75 -2.984 -1.951 35.993 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -4.265 -4.366 34.646 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -2.559 -4.372 35.044 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -4.106 -5.464 36.750 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -2.974 -4.288 37.386 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -3.764 -2.282 38.255 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -5.489 -1.930 38.394 1.00 0.00 H new ATOM 187 N PRO A 76 -3.157 -2.070 32.673 1.00 0.00 N ATOM 188 CA PRO A 76 -2.578 -1.356 31.548 1.00 0.00 C ATOM 189 C PRO A 76 -2.907 0.144 31.696 1.00 0.00 C ATOM 190 O PRO A 76 -3.416 0.575 32.730 1.00 0.00 O ATOM 191 CB PRO A 76 -3.230 -1.990 30.313 1.00 0.00 C ATOM 192 CG PRO A 76 -4.539 -2.615 30.809 1.00 0.00 C ATOM 193 CD PRO A 76 -4.509 -2.428 32.310 1.00 0.00 C ATOM 0 HA PRO A 76 -1.492 -1.427 31.480 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -3.420 -1.242 29.543 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -2.579 -2.744 29.870 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -5.405 -2.124 30.366 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -4.600 -3.670 30.542 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -5.207 -1.648 32.614 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -4.813 -3.344 32.817 1.00 0.00 H new ATOM 201 N HIS A 77 -2.633 0.948 30.663 1.00 0.00 N ATOM 202 CA HIS A 77 -2.897 2.386 30.588 1.00 0.00 C ATOM 203 C HIS A 77 -2.023 3.178 31.559 1.00 0.00 C ATOM 204 O HIS A 77 -1.094 3.854 31.119 1.00 0.00 O ATOM 205 CB HIS A 77 -4.402 2.716 30.669 1.00 0.00 C ATOM 206 CG HIS A 77 -4.717 4.195 30.670 1.00 0.00 C ATOM 207 ND1 HIS A 77 -3.896 5.213 30.261 1.00 0.00 N flip ATOM 208 CD2 HIS A 77 -5.874 4.768 31.151 1.00 0.00 C flip ATOM 209 CE1 HIS A 77 -4.546 6.415 30.521 1.00 0.00 C flip ATOM 210 NE2 HIS A 77 -5.742 6.103 31.043 1.00 0.00 N flip ATOM 0 H HIS A 77 -2.198 0.592 29.812 1.00 0.00 H new ATOM 0 HA HIS A 77 -2.597 2.722 29.595 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -4.910 2.249 29.825 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -4.812 2.269 31.575 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -6.731 4.241 31.544 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -4.162 7.408 30.338 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -6.451 6.782 31.319 1.00 0.00 H new ATOM 218 N GLY A 78 -2.297 3.098 32.853 1.00 0.00 N ATOM 219 CA GLY A 78 -1.359 3.469 33.900 1.00 0.00 C ATOM 220 C GLY A 78 -0.857 4.911 33.876 1.00 0.00 C ATOM 221 O GLY A 78 0.193 5.144 34.462 1.00 0.00 O ATOM 0 H GLY A 78 -3.194 2.767 33.210 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -1.833 3.287 34.865 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -0.497 2.805 33.838 1.00 0.00 H new ATOM 225 N GLY A 79 -1.522 5.839 33.181 1.00 0.00 N ATOM 226 CA GLY A 79 -1.152 7.253 33.114 1.00 0.00 C ATOM 227 C GLY A 79 -1.035 7.806 31.691 1.00 0.00 C ATOM 228 O GLY A 79 -1.093 9.019 31.528 1.00 0.00 O ATOM 0 H GLY A 79 -2.355 5.620 32.635 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -1.894 7.837 33.659 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -0.199 7.392 33.625 1.00 0.00 H new ATOM 232 N GLY A 80 -0.933 6.952 30.663 1.00 0.00 N ATOM 233 CA GLY A 80 -1.129 7.365 29.266 1.00 0.00 C ATOM 234 C GLY A 80 0.093 7.182 28.368 1.00 0.00 C ATOM 235 O GLY A 80 0.122 7.728 27.272 1.00 0.00 O ATOM 0 H GLY A 80 -0.714 5.962 30.775 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -1.959 6.797 28.847 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -1.421 8.415 29.250 1.00 0.00 H new ATOM 239 N TRP A 81 1.103 6.439 28.823 1.00 0.00 N ATOM 240 CA TRP A 81 2.467 6.514 28.290 1.00 0.00 C ATOM 241 C TRP A 81 2.917 5.170 27.708 1.00 0.00 C ATOM 242 O TRP A 81 2.428 4.779 26.657 1.00 0.00 O ATOM 243 CB TRP A 81 3.376 7.090 29.391 1.00 0.00 C ATOM 244 CG TRP A 81 3.017 6.747 30.796 1.00 0.00 C ATOM 245 CD1 TRP A 81 2.649 5.533 31.247 1.00 0.00 C ATOM 246 CD2 TRP A 81 2.908 7.650 31.934 1.00 0.00 C ATOM 247 NE1 TRP A 81 2.258 5.649 32.550 1.00 0.00 N ATOM 248 CE2 TRP A 81 2.498 6.902 33.067 1.00 0.00 C ATOM 249 CE3 TRP A 81 3.090 9.032 32.109 1.00 0.00 C ATOM 250 CZ2 TRP A 81 2.342 7.483 34.335 1.00 0.00 C ATOM 251 CZ3 TRP A 81 2.937 9.635 33.373 1.00 0.00 C ATOM 252 CH2 TRP A 81 2.577 8.860 34.490 1.00 0.00 C ATOM 0 H TRP A 81 0.998 5.762 29.578 1.00 0.00 H new ATOM 0 HA TRP A 81 2.523 7.190 27.437 1.00 0.00 H new ATOM 0 HB2 TRP A 81 4.394 6.749 29.206 1.00 0.00 H new ATOM 0 HB3 TRP A 81 3.382 8.176 29.296 1.00 0.00 H new ATOM 0 HD1 TRP A 81 2.661 4.618 30.673 1.00 0.00 H new ATOM 0 HE1 TRP A 81 1.834 4.889 33.083 1.00 0.00 H new ATOM 0 HE3 TRP A 81 3.352 9.644 31.258 1.00 0.00 H new ATOM 0 HZ2 TRP A 81 2.045 6.880 35.180 1.00 0.00 H new ATOM 0 HZ3 TRP A 81 3.097 10.697 33.485 1.00 0.00 H new ATOM 0 HH2 TRP A 81 2.482 9.321 35.462 1.00 0.00 H new ATOM 263 N GLY A 82 3.802 4.433 28.391 1.00 0.00 N ATOM 264 CA GLY A 82 4.298 3.116 27.966 1.00 0.00 C ATOM 265 C GLY A 82 3.640 1.945 28.706 1.00 0.00 C ATOM 266 O GLY A 82 4.047 0.802 28.547 1.00 0.00 O ATOM 0 H GLY A 82 4.203 4.743 29.276 1.00 0.00 H new ATOM 0 HA2 GLY A 82 4.127 3.001 26.896 1.00 0.00 H new ATOM 0 HA3 GLY A 82 5.376 3.075 28.123 1.00 0.00 H new ATOM 270 N GLN A 83 2.653 2.236 29.555 1.00 0.00 N ATOM 271 CA GLN A 83 1.763 1.278 30.195 1.00 0.00 C ATOM 272 C GLN A 83 0.520 0.867 29.358 1.00 0.00 C ATOM 273 O GLN A 83 0.018 -0.244 29.547 1.00 0.00 O ATOM 274 CB GLN A 83 1.294 1.876 31.549 1.00 0.00 C ATOM 275 CG GLN A 83 2.083 1.378 32.768 1.00 0.00 C ATOM 276 CD GLN A 83 2.155 -0.145 32.777 1.00 0.00 C ATOM 277 OE1 GLN A 83 3.173 -0.735 33.103 1.00 0.00 O ATOM 278 NE2 GLN A 83 1.105 -0.795 32.296 1.00 0.00 N ATOM 0 H GLN A 83 2.446 3.197 29.826 1.00 0.00 H new ATOM 0 HA GLN A 83 2.340 0.362 30.320 1.00 0.00 H new ATOM 0 HB2 GLN A 83 1.372 2.962 31.499 1.00 0.00 H new ATOM 0 HB3 GLN A 83 0.240 1.639 31.692 1.00 0.00 H new ATOM 0 HG2 GLN A 83 3.090 1.795 32.751 1.00 0.00 H new ATOM 0 HG3 GLN A 83 1.608 1.730 33.684 1.00 0.00 H new ATOM 0 HE21 GLN A 83 0.265 -0.281 32.030 1.00 0.00 H new ATOM 0 HE22 GLN A 83 1.137 -1.809 32.192 1.00 0.00 H new ATOM 287 N PRO A 84 -0.094 1.742 28.544 1.00 0.00 N ATOM 288 CA PRO A 84 -1.067 1.398 27.519 1.00 0.00 C ATOM 289 C PRO A 84 -0.347 0.730 26.335 1.00 0.00 C ATOM 290 O PRO A 84 0.879 0.701 26.296 1.00 0.00 O ATOM 291 CB PRO A 84 -1.727 2.734 27.126 1.00 0.00 C ATOM 292 CG PRO A 84 -0.884 3.847 27.761 1.00 0.00 C ATOM 293 CD PRO A 84 0.270 3.120 28.411 1.00 0.00 C ATOM 0 HA PRO A 84 -1.820 0.687 27.859 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -1.761 2.845 26.042 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -2.756 2.777 27.483 1.00 0.00 H new ATOM 0 HG2 PRO A 84 -0.535 4.557 27.012 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -1.460 4.413 28.493 1.00 0.00 H new ATOM 0 HD2 PRO A 84 1.172 3.219 27.807 1.00 0.00 H new ATOM 0 HD3 PRO A 84 0.491 3.552 29.387 1.00 0.00 H new TER 301 PRO A 84