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 :FLIP no HD1:sc= -0.514 F(o=-2.7!,f=-0.51) USER MOD Single : A 67 GLN : amide:sc= -0.0174 K(o=-0.017,f=-2.1!) USER MOD Single : A 69 HIS : no HD1:sc= -0.321 X(o=-0.32,f=-0.084) USER MOD Single : A 75 GLN :FLIP amide:sc= -0.416 F(o=-0.99,f=-0.42) USER MOD Single : A 77 HIS : no HD1:sc= -0.31 X(o=-0.31,f=-0.046) USER MOD Single : A 83 GLN : amide:sc= -0.627 K(o=-0.63,f=-2) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 61 -0.172 -3.293 38.683 1.00 0.00 N ATOM 2 CA HIS A 61 1.046 -2.504 38.497 1.00 0.00 C ATOM 3 C HIS A 61 2.173 -2.876 39.488 1.00 0.00 C ATOM 4 O HIS A 61 2.019 -3.745 40.341 1.00 0.00 O ATOM 5 CB HIS A 61 0.731 -0.999 38.404 1.00 0.00 C ATOM 6 CG HIS A 61 1.804 -0.165 37.734 1.00 0.00 C ATOM 7 ND1 HIS A 61 2.738 -0.598 36.828 1.00 0.00 N flip ATOM 8 CD2 HIS A 61 2.036 1.176 37.949 1.00 0.00 C flip ATOM 9 CE1 HIS A 61 3.552 0.480 36.502 1.00 0.00 C flip ATOM 10 NE2 HIS A 61 3.093 1.534 37.196 1.00 0.00 N flip ATOM 0 HA HIS A 61 1.468 -2.774 37.529 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -0.203 -0.871 37.857 1.00 0.00 H new ATOM 0 HB3 HIS A 61 0.567 -0.614 39.410 1.00 0.00 H new ATOM 0 HD2 HIS A 61 1.472 1.823 38.604 1.00 0.00 H new ATOM 0 HE1 HIS A 61 4.391 0.472 35.822 1.00 0.00 H new ATOM 0 HE2 HIS A 61 3.489 2.473 37.158 1.00 0.00 H new ATOM 18 N GLY A 62 3.371 -2.317 39.296 1.00 0.00 N ATOM 19 CA GLY A 62 4.577 -2.786 39.971 1.00 0.00 C ATOM 20 C GLY A 62 5.861 -2.360 39.273 1.00 0.00 C ATOM 21 O GLY A 62 6.873 -2.178 39.937 1.00 0.00 O ATOM 0 H GLY A 62 3.529 -1.528 38.669 1.00 0.00 H new ATOM 0 HA2 GLY A 62 4.584 -2.407 40.993 1.00 0.00 H new ATOM 0 HA3 GLY A 62 4.550 -3.874 40.035 1.00 0.00 H new ATOM 25 N GLY A 63 5.832 -2.190 37.948 1.00 0.00 N ATOM 26 CA GLY A 63 6.948 -1.566 37.245 1.00 0.00 C ATOM 27 C GLY A 63 6.834 -1.604 35.727 1.00 0.00 C ATOM 28 O GLY A 63 7.341 -0.692 35.082 1.00 0.00 O ATOM 0 H GLY A 63 5.056 -2.473 37.350 1.00 0.00 H new ATOM 0 HA2 GLY A 63 7.029 -0.527 37.565 1.00 0.00 H new ATOM 0 HA3 GLY A 63 7.872 -2.063 37.541 1.00 0.00 H new ATOM 32 N GLY A 64 6.166 -2.612 35.148 1.00 0.00 N ATOM 33 CA GLY A 64 6.015 -2.665 33.686 1.00 0.00 C ATOM 34 C GLY A 64 6.035 -4.067 33.090 1.00 0.00 C ATOM 35 O GLY A 64 6.382 -4.244 31.929 1.00 0.00 O ATOM 0 H GLY A 64 5.731 -3.384 35.654 1.00 0.00 H new ATOM 0 HA2 GLY A 64 5.075 -2.184 33.415 1.00 0.00 H new ATOM 0 HA3 GLY A 64 6.815 -2.081 33.231 1.00 0.00 H new ATOM 39 N TRP A 65 5.722 -5.080 33.892 1.00 0.00 N ATOM 40 CA TRP A 65 5.821 -6.488 33.548 1.00 0.00 C ATOM 41 C TRP A 65 4.455 -7.127 33.798 1.00 0.00 C ATOM 42 O TRP A 65 3.438 -6.549 33.435 1.00 0.00 O ATOM 43 CB TRP A 65 6.986 -7.068 34.366 1.00 0.00 C ATOM 44 CG TRP A 65 7.134 -6.505 35.734 1.00 0.00 C ATOM 45 CD1 TRP A 65 6.187 -6.467 36.686 1.00 0.00 C ATOM 46 CD2 TRP A 65 8.273 -5.775 36.261 1.00 0.00 C ATOM 47 NE1 TRP A 65 6.643 -5.697 37.722 1.00 0.00 N ATOM 48 CE2 TRP A 65 7.937 -5.264 37.541 1.00 0.00 C ATOM 49 CE3 TRP A 65 9.552 -5.491 35.761 1.00 0.00 C ATOM 50 CZ2 TRP A 65 8.839 -4.507 38.303 1.00 0.00 C ATOM 51 CZ3 TRP A 65 10.467 -4.717 36.501 1.00 0.00 C ATOM 52 CH2 TRP A 65 10.110 -4.225 37.772 1.00 0.00 C ATOM 0 H TRP A 65 5.378 -4.932 34.841 1.00 0.00 H new ATOM 0 HA TRP A 65 6.050 -6.683 32.500 1.00 0.00 H new ATOM 0 HB2 TRP A 65 6.853 -8.147 34.446 1.00 0.00 H new ATOM 0 HB3 TRP A 65 7.913 -6.901 33.818 1.00 0.00 H new ATOM 0 HD1 TRP A 65 5.228 -6.961 36.642 1.00 0.00 H new ATOM 0 HE1 TRP A 65 6.082 -5.468 38.543 1.00 0.00 H new ATOM 0 HE3 TRP A 65 9.840 -5.872 34.792 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 8.562 -4.146 39.282 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 11.443 -4.500 36.094 1.00 0.00 H new ATOM 0 HH2 TRP A 65 10.812 -3.631 38.338 1.00 0.00 H new ATOM 63 N GLY A 66 4.412 -8.292 34.444 1.00 0.00 N ATOM 64 CA GLY A 66 3.180 -9.077 34.545 1.00 0.00 C ATOM 65 C GLY A 66 2.150 -8.566 35.554 1.00 0.00 C ATOM 66 O GLY A 66 1.052 -9.104 35.625 1.00 0.00 O ATOM 0 H GLY A 66 5.217 -8.714 34.906 1.00 0.00 H new ATOM 0 HA2 GLY A 66 2.712 -9.112 33.561 1.00 0.00 H new ATOM 0 HA3 GLY A 66 3.444 -10.101 34.809 1.00 0.00 H new ATOM 70 N GLN A 67 2.503 -7.569 36.361 1.00 0.00 N ATOM 71 CA GLN A 67 1.657 -6.955 37.355 1.00 0.00 C ATOM 72 C GLN A 67 0.706 -5.915 36.746 1.00 0.00 C ATOM 73 O GLN A 67 -0.495 -5.940 37.021 1.00 0.00 O ATOM 74 CB GLN A 67 2.611 -6.326 38.358 1.00 0.00 C ATOM 75 CG GLN A 67 3.413 -7.380 39.115 1.00 0.00 C ATOM 76 CD GLN A 67 4.240 -6.692 40.166 1.00 0.00 C ATOM 77 OE1 GLN A 67 5.457 -6.627 40.075 1.00 0.00 O ATOM 78 NE2 GLN A 67 3.603 -6.022 41.090 1.00 0.00 N ATOM 0 H GLN A 67 3.434 -7.154 36.330 1.00 0.00 H new ATOM 0 HA GLN A 67 1.002 -7.689 37.825 1.00 0.00 H new ATOM 0 HB2 GLN A 67 3.294 -5.654 37.838 1.00 0.00 H new ATOM 0 HB3 GLN A 67 2.046 -5.721 39.067 1.00 0.00 H new ATOM 0 HG2 GLN A 67 2.743 -8.106 39.576 1.00 0.00 H new ATOM 0 HG3 GLN A 67 4.056 -7.931 38.429 1.00 0.00 H new ATOM 0 HE21 GLN A 67 2.587 -6.084 41.156 1.00 0.00 H new ATOM 0 HE22 GLN A 67 4.122 -5.437 41.745 1.00 0.00 H new ATOM 87 N PRO A 68 1.179 -4.938 35.952 1.00 0.00 N ATOM 88 CA PRO A 68 0.273 -4.153 35.132 1.00 0.00 C ATOM 89 C PRO A 68 -0.321 -5.024 34.008 1.00 0.00 C ATOM 90 O PRO A 68 -0.067 -6.223 33.925 1.00 0.00 O ATOM 91 CB PRO A 68 1.108 -2.979 34.642 1.00 0.00 C ATOM 92 CG PRO A 68 2.526 -3.549 34.558 1.00 0.00 C ATOM 93 CD PRO A 68 2.554 -4.511 35.734 1.00 0.00 C ATOM 0 HA PRO A 68 -0.599 -3.783 35.671 1.00 0.00 H new ATOM 0 HB2 PRO A 68 0.763 -2.620 33.672 1.00 0.00 H new ATOM 0 HB3 PRO A 68 1.056 -2.136 35.331 1.00 0.00 H new ATOM 0 HG2 PRO A 68 2.705 -4.058 33.611 1.00 0.00 H new ATOM 0 HG3 PRO A 68 3.284 -2.771 34.650 1.00 0.00 H new ATOM 0 HD2 PRO A 68 3.196 -5.365 35.521 1.00 0.00 H new ATOM 0 HD3 PRO A 68 2.955 -4.025 36.623 1.00 0.00 H new ATOM 101 N HIS A 69 -1.147 -4.425 33.151 1.00 0.00 N ATOM 102 CA HIS A 69 -1.968 -5.101 32.156 1.00 0.00 C ATOM 103 C HIS A 69 -2.920 -6.159 32.734 1.00 0.00 C ATOM 104 O HIS A 69 -4.097 -5.847 32.915 1.00 0.00 O ATOM 105 CB HIS A 69 -1.165 -5.558 30.933 1.00 0.00 C ATOM 106 CG HIS A 69 -2.001 -5.671 29.679 1.00 0.00 C ATOM 107 ND1 HIS A 69 -1.513 -5.851 28.404 1.00 0.00 N ATOM 108 CD2 HIS A 69 -3.360 -5.515 29.576 1.00 0.00 C ATOM 109 CE1 HIS A 69 -2.558 -5.831 27.562 1.00 0.00 C ATOM 110 NE2 HIS A 69 -3.704 -5.617 28.230 1.00 0.00 N ATOM 0 H HIS A 69 -1.265 -3.412 33.133 1.00 0.00 H new ATOM 0 HA HIS A 69 -2.649 -4.340 31.775 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -0.351 -4.854 30.757 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -0.709 -6.525 31.146 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -4.043 -5.343 30.395 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -2.487 -5.968 26.493 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -4.640 -5.544 27.831 1.00 0.00 H new ATOM 118 N GLY A 70 -2.481 -7.387 33.000 1.00 0.00 N ATOM 119 CA GLY A 70 -3.320 -8.455 33.540 1.00 0.00 C ATOM 120 C GLY A 70 -4.328 -9.006 32.530 1.00 0.00 C ATOM 121 O GLY A 70 -4.281 -10.182 32.193 1.00 0.00 O ATOM 0 H GLY A 70 -1.515 -7.673 32.844 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -2.682 -9.268 33.886 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -3.858 -8.079 34.411 1.00 0.00 H new ATOM 125 N GLY A 71 -5.256 -8.160 32.087 1.00 0.00 N ATOM 126 CA GLY A 71 -6.415 -8.518 31.287 1.00 0.00 C ATOM 127 C GLY A 71 -7.060 -7.336 30.558 1.00 0.00 C ATOM 128 O GLY A 71 -7.991 -7.573 29.796 1.00 0.00 O ATOM 0 H GLY A 71 -5.214 -7.161 32.288 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -6.119 -9.267 30.552 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -7.160 -8.983 31.933 1.00 0.00 H new ATOM 132 N GLY A 72 -6.588 -6.088 30.734 1.00 0.00 N ATOM 133 CA GLY A 72 -6.963 -5.004 29.806 1.00 0.00 C ATOM 134 C GLY A 72 -7.754 -3.865 30.449 1.00 0.00 C ATOM 135 O GLY A 72 -8.454 -3.130 29.761 1.00 0.00 O ATOM 0 H GLY A 72 -5.962 -5.809 31.490 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -6.056 -4.594 29.361 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -7.554 -5.427 28.993 1.00 0.00 H new ATOM 139 N TRP A 73 -7.668 -3.741 31.771 1.00 0.00 N ATOM 140 CA TRP A 73 -8.595 -2.980 32.611 1.00 0.00 C ATOM 141 C TRP A 73 -7.872 -1.787 33.256 1.00 0.00 C ATOM 142 O TRP A 73 -7.323 -0.960 32.536 1.00 0.00 O ATOM 143 CB TRP A 73 -9.260 -3.980 33.580 1.00 0.00 C ATOM 144 CG TRP A 73 -8.411 -5.116 34.038 1.00 0.00 C ATOM 145 CD1 TRP A 73 -7.106 -5.035 34.355 1.00 0.00 C ATOM 146 CD2 TRP A 73 -8.768 -6.526 34.141 1.00 0.00 C ATOM 147 NE1 TRP A 73 -6.626 -6.294 34.575 1.00 0.00 N ATOM 148 CE2 TRP A 73 -7.605 -7.258 34.505 1.00 0.00 C ATOM 149 CE3 TRP A 73 -9.954 -7.260 33.944 1.00 0.00 C ATOM 150 CZ2 TRP A 73 -7.614 -8.648 34.687 1.00 0.00 C ATOM 151 CZ3 TRP A 73 -9.979 -8.657 34.114 1.00 0.00 C ATOM 152 CH2 TRP A 73 -8.815 -9.351 34.490 1.00 0.00 C ATOM 0 H TRP A 73 -6.923 -4.184 32.309 1.00 0.00 H new ATOM 0 HA TRP A 73 -9.400 -2.512 32.044 1.00 0.00 H new ATOM 0 HB2 TRP A 73 -9.601 -3.431 34.458 1.00 0.00 H new ATOM 0 HB3 TRP A 73 -10.147 -4.389 33.095 1.00 0.00 H new ATOM 0 HD1 TRP A 73 -6.532 -4.123 34.424 1.00 0.00 H new ATOM 0 HE1 TRP A 73 -5.646 -6.498 34.770 1.00 0.00 H new ATOM 0 HE3 TRP A 73 -10.858 -6.743 33.658 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 -6.713 -9.170 34.974 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -10.899 -9.200 33.955 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -8.844 -10.422 34.627 1.00 0.00 H new ATOM 163 N GLY A 74 -7.816 -1.691 34.591 1.00 0.00 N ATOM 164 CA GLY A 74 -7.192 -0.557 35.285 1.00 0.00 C ATOM 165 C GLY A 74 -5.699 -0.745 35.583 1.00 0.00 C ATOM 166 O GLY A 74 -5.033 0.186 36.019 1.00 0.00 O ATOM 0 H GLY A 74 -8.201 -2.396 35.219 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -7.320 0.340 34.679 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -7.719 -0.385 36.223 1.00 0.00 H new ATOM 170 N GLN A 75 -5.170 -1.954 35.388 1.00 0.00 N ATOM 171 CA GLN A 75 -3.767 -2.304 35.508 1.00 0.00 C ATOM 172 C GLN A 75 -2.896 -1.804 34.338 1.00 0.00 C ATOM 173 O GLN A 75 -1.734 -1.478 34.579 1.00 0.00 O ATOM 174 CB GLN A 75 -3.704 -3.824 35.582 1.00 0.00 C ATOM 175 CG GLN A 75 -4.462 -4.385 36.787 1.00 0.00 C ATOM 176 CD GLN A 75 -4.371 -5.897 36.863 1.00 0.00 C ATOM 177 OE1 GLN A 75 -3.280 -6.479 36.420 1.00 0.00 O flip ATOM 178 NE2 GLN A 75 -5.312 -6.564 37.252 1.00 0.00 N flip ATOM 0 H GLN A 75 -5.747 -2.754 35.128 1.00 0.00 H new ATOM 0 HA GLN A 75 -3.363 -1.819 36.397 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -4.119 -4.246 34.667 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -2.662 -4.139 35.634 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -4.059 -3.951 37.702 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -5.509 -4.088 36.727 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -6.156 -6.105 37.595 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -5.257 -7.582 37.235 1.00 0.00 H new ATOM 187 N PRO A 76 -3.340 -1.847 33.065 1.00 0.00 N ATOM 188 CA PRO A 76 -2.652 -1.191 31.960 1.00 0.00 C ATOM 189 C PRO A 76 -2.869 0.329 32.035 1.00 0.00 C ATOM 190 O PRO A 76 -3.396 0.851 33.014 1.00 0.00 O ATOM 191 CB PRO A 76 -3.225 -1.831 30.688 1.00 0.00 C ATOM 192 CG PRO A 76 -4.639 -2.221 31.085 1.00 0.00 C ATOM 193 CD PRO A 76 -4.487 -2.575 32.552 1.00 0.00 C ATOM 0 HA PRO A 76 -1.570 -1.325 31.984 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -3.223 -1.132 29.852 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -2.642 -2.699 30.379 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -5.342 -1.401 30.937 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -5.006 -3.065 30.501 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -5.388 -2.309 33.105 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -4.344 -3.649 32.674 1.00 0.00 H new ATOM 201 N HIS A 77 -2.446 1.050 30.996 1.00 0.00 N ATOM 202 CA HIS A 77 -2.399 2.503 30.906 1.00 0.00 C ATOM 203 C HIS A 77 -1.509 3.171 31.954 1.00 0.00 C ATOM 204 O HIS A 77 -0.470 3.715 31.577 1.00 0.00 O ATOM 205 CB HIS A 77 -3.797 3.131 30.794 1.00 0.00 C ATOM 206 CG HIS A 77 -3.737 4.630 30.639 1.00 0.00 C ATOM 207 ND1 HIS A 77 -4.611 5.540 31.193 1.00 0.00 N ATOM 208 CD2 HIS A 77 -2.749 5.337 30.006 1.00 0.00 C ATOM 209 CE1 HIS A 77 -4.153 6.770 30.901 1.00 0.00 C ATOM 210 NE2 HIS A 77 -3.018 6.690 30.191 1.00 0.00 N ATOM 0 H HIS A 77 -2.107 0.604 30.144 1.00 0.00 H new ATOM 0 HA HIS A 77 -1.896 2.715 29.963 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -4.320 2.700 29.940 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -4.378 2.882 31.682 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -1.914 4.921 29.463 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -4.631 7.692 31.196 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -2.458 7.472 29.851 1.00 0.00 H new ATOM 218 N GLY A 78 -1.885 3.173 33.229 1.00 0.00 N ATOM 219 CA GLY A 78 -1.076 3.633 34.351 1.00 0.00 C ATOM 220 C GLY A 78 -0.768 5.134 34.410 1.00 0.00 C ATOM 221 O GLY A 78 -0.441 5.606 35.492 1.00 0.00 O ATOM 0 H GLY A 78 -2.803 2.839 33.521 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -1.584 3.354 35.274 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -0.130 3.092 34.332 1.00 0.00 H new ATOM 225 N GLY A 79 -0.830 5.874 33.299 1.00 0.00 N ATOM 226 CA GLY A 79 -0.352 7.249 33.224 1.00 0.00 C ATOM 227 C GLY A 79 0.040 7.703 31.814 1.00 0.00 C ATOM 228 O GLY A 79 0.162 8.905 31.612 1.00 0.00 O ATOM 0 H GLY A 79 -1.218 5.528 32.421 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -1.129 7.913 33.604 1.00 0.00 H new ATOM 0 HA3 GLY A 79 0.511 7.358 33.881 1.00 0.00 H new ATOM 232 N GLY A 80 0.204 6.792 30.840 1.00 0.00 N ATOM 233 CA GLY A 80 0.304 7.180 29.423 1.00 0.00 C ATOM 234 C GLY A 80 1.651 6.860 28.778 1.00 0.00 C ATOM 235 O GLY A 80 2.196 7.672 28.039 1.00 0.00 O ATOM 0 H GLY A 80 0.270 5.788 31.006 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -0.483 6.674 28.863 1.00 0.00 H new ATOM 0 HA3 GLY A 80 0.118 8.251 29.337 1.00 0.00 H new ATOM 239 N TRP A 81 2.195 5.681 29.070 1.00 0.00 N ATOM 240 CA TRP A 81 3.566 5.281 28.758 1.00 0.00 C ATOM 241 C TRP A 81 3.569 3.923 28.037 1.00 0.00 C ATOM 242 O TRP A 81 2.976 3.828 26.967 1.00 0.00 O ATOM 243 CB TRP A 81 4.379 5.357 30.065 1.00 0.00 C ATOM 244 CG TRP A 81 3.661 5.024 31.330 1.00 0.00 C ATOM 245 CD1 TRP A 81 2.705 4.087 31.466 1.00 0.00 C ATOM 246 CD2 TRP A 81 3.767 5.680 32.625 1.00 0.00 C ATOM 247 NE1 TRP A 81 2.199 4.138 32.735 1.00 0.00 N ATOM 248 CE2 TRP A 81 2.845 5.069 33.520 1.00 0.00 C ATOM 249 CE3 TRP A 81 4.525 6.757 33.115 1.00 0.00 C ATOM 250 CZ2 TRP A 81 2.715 5.480 34.854 1.00 0.00 C ATOM 251 CZ3 TRP A 81 4.398 7.189 34.448 1.00 0.00 C ATOM 252 CH2 TRP A 81 3.501 6.547 35.319 1.00 0.00 C ATOM 0 H TRP A 81 1.672 4.948 29.550 1.00 0.00 H new ATOM 0 HA TRP A 81 4.054 5.951 28.050 1.00 0.00 H new ATOM 0 HB2 TRP A 81 5.232 4.685 29.973 1.00 0.00 H new ATOM 0 HB3 TRP A 81 4.778 6.367 30.158 1.00 0.00 H new ATOM 0 HD1 TRP A 81 2.387 3.402 30.694 1.00 0.00 H new ATOM 0 HE1 TRP A 81 1.431 3.553 33.064 1.00 0.00 H new ATOM 0 HE3 TRP A 81 5.217 7.262 32.457 1.00 0.00 H new ATOM 0 HZ2 TRP A 81 2.020 4.983 35.515 1.00 0.00 H new ATOM 0 HZ3 TRP A 81 4.992 8.018 34.804 1.00 0.00 H new ATOM 0 HH2 TRP A 81 3.416 6.874 36.345 1.00 0.00 H new ATOM 263 N GLY A 82 4.166 2.866 28.613 1.00 0.00 N ATOM 264 CA GLY A 82 4.230 1.525 28.015 1.00 0.00 C ATOM 265 C GLY A 82 3.208 0.538 28.592 1.00 0.00 C ATOM 266 O GLY A 82 2.990 -0.539 28.053 1.00 0.00 O ATOM 0 H GLY A 82 4.625 2.922 29.522 1.00 0.00 H new ATOM 0 HA2 GLY A 82 4.072 1.609 26.940 1.00 0.00 H new ATOM 0 HA3 GLY A 82 5.232 1.121 28.159 1.00 0.00 H new ATOM 270 N GLN A 83 2.530 0.914 29.677 1.00 0.00 N ATOM 271 CA GLN A 83 1.416 0.164 30.241 1.00 0.00 C ATOM 272 C GLN A 83 0.171 0.159 29.319 1.00 0.00 C ATOM 273 O GLN A 83 -0.583 -0.809 29.393 1.00 0.00 O ATOM 274 CB GLN A 83 1.073 0.747 31.627 1.00 0.00 C ATOM 275 CG GLN A 83 2.042 0.462 32.790 1.00 0.00 C ATOM 276 CD GLN A 83 3.517 0.483 32.401 1.00 0.00 C ATOM 277 OE1 GLN A 83 4.068 -0.538 32.026 1.00 0.00 O ATOM 278 NE2 GLN A 83 4.175 1.630 32.403 1.00 0.00 N ATOM 0 H GLN A 83 2.747 1.765 30.196 1.00 0.00 H new ATOM 0 HA GLN A 83 1.722 -0.878 30.339 1.00 0.00 H new ATOM 0 HB2 GLN A 83 0.986 1.828 31.522 1.00 0.00 H new ATOM 0 HB3 GLN A 83 0.089 0.374 31.912 1.00 0.00 H new ATOM 0 HG2 GLN A 83 1.875 1.200 33.575 1.00 0.00 H new ATOM 0 HG3 GLN A 83 1.804 -0.514 33.214 1.00 0.00 H new ATOM 0 HE21 GLN A 83 3.712 2.483 32.717 1.00 0.00 H new ATOM 0 HE22 GLN A 83 5.145 1.662 32.090 1.00 0.00 H new ATOM 287 N PRO A 84 -0.162 1.195 28.513 1.00 0.00 N ATOM 288 CA PRO A 84 -1.272 1.153 27.561 1.00 0.00 C ATOM 289 C PRO A 84 -0.857 0.393 26.289 1.00 0.00 C ATOM 290 O PRO A 84 -0.804 0.972 25.204 1.00 0.00 O ATOM 291 CB PRO A 84 -1.632 2.625 27.295 1.00 0.00 C ATOM 292 CG PRO A 84 -0.315 3.370 27.480 1.00 0.00 C ATOM 293 CD PRO A 84 0.471 2.502 28.452 1.00 0.00 C ATOM 0 HA PRO A 84 -2.140 0.616 27.942 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -2.030 2.763 26.290 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -2.392 2.981 27.990 1.00 0.00 H new ATOM 0 HG2 PRO A 84 0.213 3.487 26.534 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -0.476 4.371 27.881 1.00 0.00 H new ATOM 0 HD2 PRO A 84 1.506 2.407 28.124 1.00 0.00 H new ATOM 0 HD3 PRO A 84 0.490 2.961 29.441 1.00 0.00 H new TER 301 PRO A 84