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= -1.51 K(o=-1.5,f=-2.2!) USER MOD Single : A 67 GLN : amide:sc= -1.4 X(o=-1.4,f=-1.5) USER MOD Single : A 69 HIS : no HD1:sc= -2.51 K(o=-2.5,f=-0.7) USER MOD Single : A 75 GLN : amide:sc= -1.42 K(o=-1.4,f=-2.1) USER MOD Single : A 77 HIS : no HE2:sc= -1.67 K(o=-1.7,f=-3.3!) USER MOD Single : A 83 GLN : amide:sc= -1.16 X(o=-1.2,f=-1) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 61 3.331 -4.683 31.905 1.00 0.00 N ATOM 2 CA HIS A 61 3.802 -5.980 32.370 1.00 0.00 C ATOM 3 C HIS A 61 5.235 -5.982 32.878 1.00 0.00 C ATOM 4 O HIS A 61 6.060 -6.836 32.571 1.00 0.00 O ATOM 5 CB HIS A 61 3.469 -7.058 31.346 1.00 0.00 C ATOM 6 CG HIS A 61 3.329 -8.445 31.924 1.00 0.00 C ATOM 7 ND1 HIS A 61 2.738 -9.515 31.290 1.00 0.00 N ATOM 8 CD2 HIS A 61 3.676 -8.852 33.188 1.00 0.00 C ATOM 9 CE1 HIS A 61 2.733 -10.546 32.151 1.00 0.00 C ATOM 10 NE2 HIS A 61 3.284 -10.183 33.319 1.00 0.00 N ATOM 0 HA HIS A 61 3.250 -6.231 33.276 1.00 0.00 H new ATOM 0 HB2 HIS A 61 2.539 -6.791 30.845 1.00 0.00 H new ATOM 0 HB3 HIS A 61 4.249 -7.072 30.584 1.00 0.00 H new ATOM 0 HD1 HIS A 61 2.370 -9.523 30.339 1.00 0.00 H new ATOM 0 HD2 HIS A 61 4.163 -8.252 33.942 1.00 0.00 H new ATOM 0 HE1 HIS A 61 2.341 -11.528 31.934 1.00 0.00 H new ATOM 18 N GLY A 62 5.429 -5.073 33.816 1.00 0.00 N ATOM 19 CA GLY A 62 6.612 -4.849 34.631 1.00 0.00 C ATOM 20 C GLY A 62 7.089 -5.997 35.518 1.00 0.00 C ATOM 21 O GLY A 62 7.620 -5.696 36.584 1.00 0.00 O ATOM 0 H GLY A 62 4.691 -4.408 34.050 1.00 0.00 H new ATOM 0 HA2 GLY A 62 7.431 -4.576 33.966 1.00 0.00 H new ATOM 0 HA3 GLY A 62 6.421 -3.988 35.271 1.00 0.00 H new ATOM 25 N GLY A 63 6.862 -7.261 35.172 1.00 0.00 N ATOM 26 CA GLY A 63 7.508 -8.417 35.785 1.00 0.00 C ATOM 27 C GLY A 63 6.538 -9.483 36.285 1.00 0.00 C ATOM 28 O GLY A 63 6.951 -10.633 36.406 1.00 0.00 O ATOM 0 H GLY A 63 6.204 -7.516 34.436 1.00 0.00 H new ATOM 0 HA2 GLY A 63 8.184 -8.869 35.059 1.00 0.00 H new ATOM 0 HA3 GLY A 63 8.119 -8.077 36.621 1.00 0.00 H new ATOM 32 N GLY A 64 5.263 -9.141 36.513 1.00 0.00 N ATOM 33 CA GLY A 64 4.219 -10.158 36.719 1.00 0.00 C ATOM 34 C GLY A 64 3.222 -9.873 37.835 1.00 0.00 C ATOM 35 O GLY A 64 2.448 -10.752 38.194 1.00 0.00 O ATOM 0 H GLY A 64 4.930 -8.178 36.560 1.00 0.00 H new ATOM 0 HA2 GLY A 64 3.667 -10.278 35.787 1.00 0.00 H new ATOM 0 HA3 GLY A 64 4.704 -11.112 36.927 1.00 0.00 H new ATOM 39 N TRP A 65 3.259 -8.675 38.420 1.00 0.00 N ATOM 40 CA TRP A 65 2.706 -8.434 39.754 1.00 0.00 C ATOM 41 C TRP A 65 1.887 -7.140 39.760 1.00 0.00 C ATOM 42 O TRP A 65 0.914 -7.038 39.025 1.00 0.00 O ATOM 43 CB TRP A 65 3.884 -8.475 40.746 1.00 0.00 C ATOM 44 CG TRP A 65 5.161 -7.943 40.196 1.00 0.00 C ATOM 45 CD1 TRP A 65 5.282 -6.806 39.487 1.00 0.00 C ATOM 46 CD2 TRP A 65 6.468 -8.585 40.165 1.00 0.00 C ATOM 47 NE1 TRP A 65 6.511 -6.788 38.901 1.00 0.00 N ATOM 48 CE2 TRP A 65 7.333 -7.796 39.357 1.00 0.00 C ATOM 49 CE3 TRP A 65 7.001 -9.760 40.725 1.00 0.00 C ATOM 50 CZ2 TRP A 65 8.677 -8.134 39.140 1.00 0.00 C ATOM 51 CZ3 TRP A 65 8.345 -10.121 40.510 1.00 0.00 C ATOM 52 CH2 TRP A 65 9.185 -9.306 39.726 1.00 0.00 C ATOM 0 H TRP A 65 3.670 -7.849 37.986 1.00 0.00 H new ATOM 0 HA TRP A 65 1.994 -9.200 40.062 1.00 0.00 H new ATOM 0 HB2 TRP A 65 3.617 -7.902 41.634 1.00 0.00 H new ATOM 0 HB3 TRP A 65 4.040 -9.505 41.066 1.00 0.00 H new ATOM 0 HD1 TRP A 65 4.530 -6.036 39.398 1.00 0.00 H new ATOM 0 HE1 TRP A 65 6.793 -6.103 38.200 1.00 0.00 H new ATOM 0 HE3 TRP A 65 6.370 -10.395 41.329 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 9.311 -7.504 38.533 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 8.734 -11.028 40.949 1.00 0.00 H new ATOM 0 HH2 TRP A 65 10.218 -9.582 39.575 1.00 0.00 H new ATOM 63 N GLY A 66 2.283 -6.128 40.537 1.00 0.00 N ATOM 64 CA GLY A 66 1.540 -4.876 40.659 1.00 0.00 C ATOM 65 C GLY A 66 1.613 -3.987 39.416 1.00 0.00 C ATOM 66 O GLY A 66 0.865 -3.018 39.334 1.00 0.00 O ATOM 0 H GLY A 66 3.133 -6.157 41.101 1.00 0.00 H new ATOM 0 HA2 GLY A 66 0.495 -5.104 40.869 1.00 0.00 H new ATOM 0 HA3 GLY A 66 1.923 -4.320 41.514 1.00 0.00 H new ATOM 70 N GLN A 67 2.496 -4.292 38.457 1.00 0.00 N ATOM 71 CA GLN A 67 2.655 -3.522 37.245 1.00 0.00 C ATOM 72 C GLN A 67 1.574 -3.927 36.242 1.00 0.00 C ATOM 73 O GLN A 67 0.814 -3.055 35.837 1.00 0.00 O ATOM 74 CB GLN A 67 4.083 -3.628 36.696 1.00 0.00 C ATOM 75 CG GLN A 67 5.082 -2.771 37.483 1.00 0.00 C ATOM 76 CD GLN A 67 5.598 -3.438 38.751 1.00 0.00 C ATOM 77 OE1 GLN A 67 4.905 -3.593 39.745 1.00 0.00 O ATOM 78 NE2 GLN A 67 6.813 -3.942 38.724 1.00 0.00 N ATOM 0 H GLN A 67 3.123 -5.095 38.514 1.00 0.00 H new ATOM 0 HA GLN A 67 2.515 -2.462 37.459 1.00 0.00 H new ATOM 0 HB2 GLN A 67 4.403 -4.670 36.724 1.00 0.00 H new ATOM 0 HB3 GLN A 67 4.090 -3.320 35.650 1.00 0.00 H new ATOM 0 HG2 GLN A 67 5.928 -2.532 36.839 1.00 0.00 H new ATOM 0 HG3 GLN A 67 4.607 -1.827 37.748 1.00 0.00 H new ATOM 0 HE21 GLN A 67 7.399 -3.817 37.898 1.00 0.00 H new ATOM 0 HE22 GLN A 67 7.169 -4.457 39.529 1.00 0.00 H new ATOM 87 N PRO A 68 1.488 -5.199 35.807 1.00 0.00 N ATOM 88 CA PRO A 68 0.464 -5.653 34.869 1.00 0.00 C ATOM 89 C PRO A 68 -0.964 -5.566 35.459 1.00 0.00 C ATOM 90 O PRO A 68 -1.487 -6.585 35.908 1.00 0.00 O ATOM 91 CB PRO A 68 0.865 -7.078 34.476 1.00 0.00 C ATOM 92 CG PRO A 68 1.686 -7.564 35.669 1.00 0.00 C ATOM 93 CD PRO A 68 2.370 -6.303 36.164 1.00 0.00 C ATOM 0 HA PRO A 68 0.418 -5.008 33.991 1.00 0.00 H new ATOM 0 HB2 PRO A 68 -0.008 -7.708 34.308 1.00 0.00 H new ATOM 0 HB3 PRO A 68 1.449 -7.090 33.556 1.00 0.00 H new ATOM 0 HG2 PRO A 68 1.053 -8.006 36.439 1.00 0.00 H new ATOM 0 HG3 PRO A 68 2.410 -8.325 35.375 1.00 0.00 H new ATOM 0 HD2 PRO A 68 2.528 -6.343 37.242 1.00 0.00 H new ATOM 0 HD3 PRO A 68 3.350 -6.184 35.702 1.00 0.00 H new ATOM 101 N HIS A 69 -1.661 -4.412 35.428 1.00 0.00 N ATOM 102 CA HIS A 69 -3.035 -4.386 35.855 1.00 0.00 C ATOM 103 C HIS A 69 -3.836 -5.187 34.845 1.00 0.00 C ATOM 104 O HIS A 69 -3.738 -4.996 33.626 1.00 0.00 O ATOM 105 CB HIS A 69 -3.543 -2.953 35.967 1.00 0.00 C ATOM 106 CG HIS A 69 -5.021 -2.869 36.290 1.00 0.00 C ATOM 107 ND1 HIS A 69 -5.570 -2.406 37.462 1.00 0.00 N ATOM 108 CD2 HIS A 69 -6.059 -3.269 35.490 1.00 0.00 C ATOM 109 CE1 HIS A 69 -6.905 -2.536 37.371 1.00 0.00 C ATOM 110 NE2 HIS A 69 -7.248 -3.065 36.185 1.00 0.00 N ATOM 0 H HIS A 69 -1.287 -3.516 35.116 1.00 0.00 H new ATOM 0 HA HIS A 69 -3.140 -4.826 36.847 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -2.978 -2.433 36.741 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -3.352 -2.432 35.029 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -5.970 -3.673 34.492 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -7.604 -2.254 38.144 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -8.191 -3.275 35.859 1.00 0.00 H new ATOM 118 N GLY A 70 -4.674 -6.053 35.383 1.00 0.00 N ATOM 119 CA GLY A 70 -5.803 -6.682 34.713 1.00 0.00 C ATOM 120 C GLY A 70 -5.390 -7.874 33.864 1.00 0.00 C ATOM 121 O GLY A 70 -6.193 -8.775 33.649 1.00 0.00 O ATOM 0 H GLY A 70 -4.582 -6.355 36.353 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -6.529 -7.006 35.459 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -6.302 -5.947 34.082 1.00 0.00 H new ATOM 125 N GLY A 71 -4.150 -7.874 33.386 1.00 0.00 N ATOM 126 CA GLY A 71 -3.641 -8.893 32.481 1.00 0.00 C ATOM 127 C GLY A 71 -2.370 -8.460 31.761 1.00 0.00 C ATOM 128 O GLY A 71 -1.676 -9.309 31.213 1.00 0.00 O ATOM 0 H GLY A 71 -3.464 -7.157 33.620 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -3.442 -9.805 33.043 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -4.407 -9.133 31.744 1.00 0.00 H new ATOM 132 N GLY A 72 -2.025 -7.164 31.783 1.00 0.00 N ATOM 133 CA GLY A 72 -0.736 -6.717 31.247 1.00 0.00 C ATOM 134 C GLY A 72 -0.862 -6.048 29.878 1.00 0.00 C ATOM 135 O GLY A 72 0.082 -6.062 29.099 1.00 0.00 O ATOM 0 H GLY A 72 -2.611 -6.420 32.160 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -0.280 -6.017 31.947 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -0.065 -7.572 31.168 1.00 0.00 H new ATOM 139 N TRP A 73 -2.032 -5.475 29.604 1.00 0.00 N ATOM 140 CA TRP A 73 -2.464 -4.897 28.332 1.00 0.00 C ATOM 141 C TRP A 73 -2.224 -3.376 28.325 1.00 0.00 C ATOM 142 O TRP A 73 -1.074 -2.965 28.384 1.00 0.00 O ATOM 143 CB TRP A 73 -3.923 -5.341 28.092 1.00 0.00 C ATOM 144 CG TRP A 73 -4.785 -5.464 29.305 1.00 0.00 C ATOM 145 CD1 TRP A 73 -4.685 -4.698 30.408 1.00 0.00 C ATOM 146 CD2 TRP A 73 -5.827 -6.443 29.589 1.00 0.00 C ATOM 147 NE1 TRP A 73 -5.538 -5.168 31.363 1.00 0.00 N ATOM 148 CE2 TRP A 73 -6.340 -6.186 30.892 1.00 0.00 C ATOM 149 CE3 TRP A 73 -6.375 -7.532 28.884 1.00 0.00 C ATOM 150 CZ2 TRP A 73 -7.391 -6.934 31.442 1.00 0.00 C ATOM 151 CZ3 TRP A 73 -7.416 -8.304 29.431 1.00 0.00 C ATOM 152 CH2 TRP A 73 -7.929 -8.000 30.704 1.00 0.00 C ATOM 0 H TRP A 73 -2.757 -5.396 30.317 1.00 0.00 H new ATOM 0 HA TRP A 73 -1.877 -5.260 27.488 1.00 0.00 H new ATOM 0 HB2 TRP A 73 -4.390 -4.629 27.411 1.00 0.00 H new ATOM 0 HB3 TRP A 73 -3.908 -6.305 27.584 1.00 0.00 H new ATOM 0 HD1 TRP A 73 -4.032 -3.845 30.519 1.00 0.00 H new ATOM 0 HE1 TRP A 73 -5.578 -4.808 32.316 1.00 0.00 H new ATOM 0 HE3 TRP A 73 -5.989 -7.779 27.906 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 -7.781 -6.693 32.420 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -7.823 -9.133 28.871 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -8.737 -8.587 31.114 1.00 0.00 H new ATOM 163 N GLY A 74 -3.271 -2.534 28.302 1.00 0.00 N ATOM 164 CA GLY A 74 -3.143 -1.069 28.298 1.00 0.00 C ATOM 165 C GLY A 74 -3.232 -0.454 29.699 1.00 0.00 C ATOM 166 O GLY A 74 -2.581 0.541 29.977 1.00 0.00 O ATOM 0 H GLY A 74 -4.239 -2.856 28.286 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -2.189 -0.795 27.847 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -3.926 -0.644 27.670 1.00 0.00 H new ATOM 170 N GLN A 75 -3.956 -1.107 30.613 1.00 0.00 N ATOM 171 CA GLN A 75 -4.058 -0.792 32.038 1.00 0.00 C ATOM 172 C GLN A 75 -2.721 -0.610 32.776 1.00 0.00 C ATOM 173 O GLN A 75 -2.638 0.256 33.646 1.00 0.00 O ATOM 174 CB GLN A 75 -4.942 -1.858 32.690 1.00 0.00 C ATOM 175 CG GLN A 75 -6.441 -1.875 32.320 1.00 0.00 C ATOM 176 CD GLN A 75 -6.776 -1.616 30.849 1.00 0.00 C ATOM 177 OE1 GLN A 75 -6.930 -0.486 30.410 1.00 0.00 O ATOM 178 NE2 GLN A 75 -6.819 -2.645 30.018 1.00 0.00 N ATOM 0 H GLN A 75 -4.520 -1.919 30.361 1.00 0.00 H new ATOM 0 HA GLN A 75 -4.509 0.197 32.123 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -4.525 -2.835 32.444 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -4.865 -1.741 33.771 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -6.852 -2.845 32.600 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -6.952 -1.126 32.925 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -6.692 -3.593 30.373 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -6.979 -2.490 29.023 1.00 0.00 H new ATOM 187 N PRO A 76 -1.671 -1.395 32.506 1.00 0.00 N ATOM 188 CA PRO A 76 -0.449 -1.358 33.291 1.00 0.00 C ATOM 189 C PRO A 76 0.504 -0.237 32.852 1.00 0.00 C ATOM 190 O PRO A 76 1.679 -0.515 32.622 1.00 0.00 O ATOM 191 CB PRO A 76 0.110 -2.753 33.045 1.00 0.00 C ATOM 192 CG PRO A 76 -0.187 -2.988 31.589 1.00 0.00 C ATOM 193 CD PRO A 76 -1.602 -2.483 31.544 1.00 0.00 C ATOM 0 HA PRO A 76 -0.606 -1.132 34.346 1.00 0.00 H new ATOM 0 HB2 PRO A 76 1.179 -2.801 33.251 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -0.371 -3.498 33.680 1.00 0.00 H new ATOM 0 HG2 PRO A 76 0.479 -2.431 30.930 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -0.107 -4.038 31.309 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -1.861 -2.136 30.544 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -2.307 -3.274 31.799 1.00 0.00 H new ATOM 201 N HIS A 77 0.018 1.008 32.738 1.00 0.00 N ATOM 202 CA HIS A 77 0.667 2.090 32.007 1.00 0.00 C ATOM 203 C HIS A 77 0.545 1.849 30.501 1.00 0.00 C ATOM 204 O HIS A 77 0.939 0.814 29.966 1.00 0.00 O ATOM 205 CB HIS A 77 2.102 2.355 32.505 1.00 0.00 C ATOM 206 CG HIS A 77 2.517 3.805 32.571 1.00 0.00 C ATOM 207 ND1 HIS A 77 3.463 4.311 33.436 1.00 0.00 N ATOM 208 CD2 HIS A 77 2.017 4.853 31.846 1.00 0.00 C ATOM 209 CE1 HIS A 77 3.521 5.640 33.244 1.00 0.00 C ATOM 210 NE2 HIS A 77 2.651 6.011 32.294 1.00 0.00 N ATOM 0 H HIS A 77 -0.863 1.291 33.167 1.00 0.00 H new ATOM 0 HA HIS A 77 0.146 3.025 32.213 1.00 0.00 H new ATOM 0 HB2 HIS A 77 2.207 1.921 33.499 1.00 0.00 H new ATOM 0 HB3 HIS A 77 2.797 1.827 31.851 1.00 0.00 H new ATOM 0 HD1 HIS A 77 4.019 3.774 34.102 1.00 0.00 H new ATOM 0 HD2 HIS A 77 1.269 4.794 31.069 1.00 0.00 H new ATOM 0 HE1 HIS A 77 4.175 6.313 33.779 1.00 0.00 H new ATOM 218 N GLY A 78 -0.094 2.816 29.843 1.00 0.00 N ATOM 219 CA GLY A 78 -0.562 2.730 28.474 1.00 0.00 C ATOM 220 C GLY A 78 -0.266 3.993 27.690 1.00 0.00 C ATOM 221 O GLY A 78 -1.108 4.405 26.901 1.00 0.00 O ATOM 0 H GLY A 78 -0.305 3.716 30.274 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -0.089 1.880 27.983 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -1.636 2.544 28.469 1.00 0.00 H new ATOM 225 N GLY A 79 0.848 4.663 27.977 1.00 0.00 N ATOM 226 CA GLY A 79 1.252 5.932 27.397 1.00 0.00 C ATOM 227 C GLY A 79 1.659 6.873 28.517 1.00 0.00 C ATOM 228 O GLY A 79 2.853 7.039 28.755 1.00 0.00 O ATOM 0 H GLY A 79 1.525 4.313 28.656 1.00 0.00 H new ATOM 0 HA2 GLY A 79 2.083 5.784 26.707 1.00 0.00 H new ATOM 0 HA3 GLY A 79 0.432 6.362 26.821 1.00 0.00 H new ATOM 232 N GLY A 80 0.685 7.449 29.229 1.00 0.00 N ATOM 233 CA GLY A 80 0.984 8.384 30.316 1.00 0.00 C ATOM 234 C GLY A 80 -0.220 9.153 30.851 1.00 0.00 C ATOM 235 O GLY A 80 -0.048 10.265 31.336 1.00 0.00 O ATOM 0 H GLY A 80 -0.310 7.285 29.073 1.00 0.00 H new ATOM 0 HA2 GLY A 80 1.437 7.830 31.138 1.00 0.00 H new ATOM 0 HA3 GLY A 80 1.728 9.100 29.966 1.00 0.00 H new ATOM 239 N TRP A 81 -1.438 8.624 30.695 1.00 0.00 N ATOM 240 CA TRP A 81 -2.653 9.437 30.746 1.00 0.00 C ATOM 241 C TRP A 81 -3.762 8.729 31.531 1.00 0.00 C ATOM 242 O TRP A 81 -3.650 8.623 32.744 1.00 0.00 O ATOM 243 CB TRP A 81 -3.013 9.814 29.299 1.00 0.00 C ATOM 244 CG TRP A 81 -2.668 8.811 28.255 1.00 0.00 C ATOM 245 CD1 TRP A 81 -2.844 7.482 28.362 1.00 0.00 C ATOM 246 CD2 TRP A 81 -2.000 9.031 26.979 1.00 0.00 C ATOM 247 NE1 TRP A 81 -2.274 6.872 27.287 1.00 0.00 N ATOM 248 CE2 TRP A 81 -1.782 7.768 26.365 1.00 0.00 C ATOM 249 CE3 TRP A 81 -1.539 10.169 26.289 1.00 0.00 C ATOM 250 CZ2 TRP A 81 -1.149 7.633 25.121 1.00 0.00 C ATOM 251 CZ3 TRP A 81 -0.899 10.052 25.039 1.00 0.00 C ATOM 252 CH2 TRP A 81 -0.706 8.787 24.453 1.00 0.00 C ATOM 0 H TRP A 81 -1.607 7.631 30.532 1.00 0.00 H new ATOM 0 HA TRP A 81 -2.501 10.363 31.301 1.00 0.00 H new ATOM 0 HB2 TRP A 81 -4.085 10.004 29.251 1.00 0.00 H new ATOM 0 HB3 TRP A 81 -2.512 10.750 29.054 1.00 0.00 H new ATOM 0 HD1 TRP A 81 -3.355 6.980 29.170 1.00 0.00 H new ATOM 0 HE1 TRP A 81 -2.217 5.860 27.176 1.00 0.00 H new ATOM 0 HE3 TRP A 81 -1.678 11.147 26.725 1.00 0.00 H new ATOM 0 HZ2 TRP A 81 -1.004 6.657 24.683 1.00 0.00 H new ATOM 0 HZ3 TRP A 81 -0.554 10.939 24.527 1.00 0.00 H new ATOM 0 HH2 TRP A 81 -0.219 8.704 23.493 1.00 0.00 H new ATOM 263 N GLY A 82 -4.811 8.219 30.872 1.00 0.00 N ATOM 264 CA GLY A 82 -5.968 7.619 31.544 1.00 0.00 C ATOM 265 C GLY A 82 -5.913 6.092 31.642 1.00 0.00 C ATOM 266 O GLY A 82 -6.810 5.482 32.209 1.00 0.00 O ATOM 0 H GLY A 82 -4.880 8.212 29.854 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -6.046 8.034 32.549 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -6.874 7.905 31.009 1.00 0.00 H new ATOM 270 N GLN A 83 -4.900 5.462 31.045 1.00 0.00 N ATOM 271 CA GLN A 83 -4.627 4.035 31.106 1.00 0.00 C ATOM 272 C GLN A 83 -3.959 3.624 32.429 1.00 0.00 C ATOM 273 O GLN A 83 -4.426 2.671 33.047 1.00 0.00 O ATOM 274 CB GLN A 83 -3.758 3.672 29.891 1.00 0.00 C ATOM 275 CG GLN A 83 -4.568 3.424 28.616 1.00 0.00 C ATOM 276 CD GLN A 83 -5.512 4.585 28.335 1.00 0.00 C ATOM 277 OE1 GLN A 83 -5.103 5.628 27.852 1.00 0.00 O ATOM 278 NE2 GLN A 83 -6.748 4.511 28.789 1.00 0.00 N ATOM 0 H GLN A 83 -4.216 5.964 30.478 1.00 0.00 H new ATOM 0 HA GLN A 83 -5.566 3.482 31.074 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -3.046 4.477 29.709 1.00 0.00 H new ATOM 0 HB3 GLN A 83 -3.177 2.779 30.123 1.00 0.00 H new ATOM 0 HG2 GLN A 83 -3.892 3.288 27.772 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -5.140 2.502 28.718 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -7.092 3.640 29.193 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -7.360 5.325 28.736 1.00 0.00 H new ATOM 287 N PRO A 84 -2.868 4.284 32.863 1.00 0.00 N ATOM 288 CA PRO A 84 -2.255 4.033 34.153 1.00 0.00 C ATOM 289 C PRO A 84 -3.191 4.570 35.241 1.00 0.00 C ATOM 290 O PRO A 84 -3.288 5.785 35.417 1.00 0.00 O ATOM 291 CB PRO A 84 -0.920 4.789 34.127 1.00 0.00 C ATOM 292 CG PRO A 84 -1.090 5.889 33.065 1.00 0.00 C ATOM 293 CD PRO A 84 -2.359 5.526 32.319 1.00 0.00 C ATOM 0 HA PRO A 84 -2.085 2.976 34.357 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -0.693 5.218 35.103 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -0.096 4.122 33.873 1.00 0.00 H new ATOM 0 HG2 PRO A 84 -1.172 6.873 33.527 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -0.233 5.923 32.392 1.00 0.00 H new ATOM 0 HD2 PRO A 84 -3.100 6.318 32.423 1.00 0.00 H new ATOM 0 HD3 PRO A 84 -2.155 5.418 31.254 1.00 0.00 H new TER 301 PRO A 84