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 Set 1.1: A 61 HIS : no HE2:sc= -0.818 K(o=-2.7,f=-1.9) USER MOD Set 1.2: A 67 GLN : amide:sc= -1.87! K(o=-2.7!,f=-1.9) USER MOD Single : A 69 HIS : no HE2:sc= -3.25! C(o=-3.3!,f=-5.8!) USER MOD Single : A 75 GLN : amide:sc= -3.88! C(o=-3.9!,f=-2.8!) USER MOD Single : A 77 HIS : no HE2:sc= -0.156 X(o=-0.16,f=-0.59) USER MOD Single : A 83 GLN : amide:sc= -1.23 K(o=-1.2,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 61 0.654 -3.005 39.669 1.00 0.00 N ATOM 2 CA HIS A 61 1.563 -3.043 40.794 1.00 0.00 C ATOM 3 C HIS A 61 2.939 -3.483 40.329 1.00 0.00 C ATOM 4 O HIS A 61 3.227 -3.568 39.135 1.00 0.00 O ATOM 5 CB HIS A 61 0.959 -3.946 41.880 1.00 0.00 C ATOM 6 CG HIS A 61 0.554 -5.337 41.445 1.00 0.00 C ATOM 7 ND1 HIS A 61 -0.322 -6.150 42.132 1.00 0.00 N ATOM 8 CD2 HIS A 61 0.956 -6.014 40.320 1.00 0.00 C ATOM 9 CE1 HIS A 61 -0.431 -7.300 41.449 1.00 0.00 C ATOM 10 NE2 HIS A 61 0.340 -7.267 40.354 1.00 0.00 N ATOM 0 HA HIS A 61 1.696 -2.054 41.232 1.00 0.00 H new ATOM 0 HB2 HIS A 61 1.682 -4.038 42.690 1.00 0.00 H new ATOM 0 HB3 HIS A 61 0.082 -3.447 42.291 1.00 0.00 H new ATOM 0 HD1 HIS A 61 -0.801 -5.919 43.002 1.00 0.00 H new ATOM 0 HD2 HIS A 61 1.623 -5.647 39.554 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -1.052 -8.134 41.741 1.00 0.00 H new ATOM 18 N GLY A 62 3.793 -3.753 41.303 1.00 0.00 N ATOM 19 CA GLY A 62 4.976 -4.580 41.176 1.00 0.00 C ATOM 20 C GLY A 62 6.088 -4.008 40.313 1.00 0.00 C ATOM 21 O GLY A 62 7.086 -4.697 40.147 1.00 0.00 O ATOM 0 H GLY A 62 3.672 -3.383 42.246 1.00 0.00 H new ATOM 0 HA2 GLY A 62 5.375 -4.768 42.173 1.00 0.00 H new ATOM 0 HA3 GLY A 62 4.680 -5.545 40.764 1.00 0.00 H new ATOM 25 N GLY A 63 5.932 -2.800 39.767 1.00 0.00 N ATOM 26 CA GLY A 63 6.995 -2.059 39.090 1.00 0.00 C ATOM 27 C GLY A 63 6.607 -1.494 37.724 1.00 0.00 C ATOM 28 O GLY A 63 7.268 -0.572 37.263 1.00 0.00 O ATOM 0 H GLY A 63 5.043 -2.300 39.784 1.00 0.00 H new ATOM 0 HA2 GLY A 63 7.312 -1.237 39.732 1.00 0.00 H new ATOM 0 HA3 GLY A 63 7.855 -2.716 38.965 1.00 0.00 H new ATOM 32 N GLY A 64 5.520 -1.971 37.101 1.00 0.00 N ATOM 33 CA GLY A 64 4.949 -1.325 35.914 1.00 0.00 C ATOM 34 C GLY A 64 4.937 -2.192 34.655 1.00 0.00 C ATOM 35 O GLY A 64 4.669 -1.660 33.579 1.00 0.00 O ATOM 0 H GLY A 64 5.018 -2.806 37.402 1.00 0.00 H new ATOM 0 HA2 GLY A 64 3.926 -1.022 36.139 1.00 0.00 H new ATOM 0 HA3 GLY A 64 5.513 -0.415 35.706 1.00 0.00 H new ATOM 39 N TRP A 65 5.218 -3.497 34.771 1.00 0.00 N ATOM 40 CA TRP A 65 5.657 -4.340 33.657 1.00 0.00 C ATOM 41 C TRP A 65 4.703 -5.527 33.429 1.00 0.00 C ATOM 42 O TRP A 65 3.574 -5.298 33.014 1.00 0.00 O ATOM 43 CB TRP A 65 7.128 -4.711 33.917 1.00 0.00 C ATOM 44 CG TRP A 65 7.530 -4.954 35.332 1.00 0.00 C ATOM 45 CD1 TRP A 65 6.854 -5.693 36.226 1.00 0.00 C ATOM 46 CD2 TRP A 65 8.677 -4.417 36.050 1.00 0.00 C ATOM 47 NE1 TRP A 65 7.446 -5.581 37.450 1.00 0.00 N ATOM 48 CE2 TRP A 65 8.634 -4.885 37.392 1.00 0.00 C ATOM 49 CE3 TRP A 65 9.742 -3.570 35.698 1.00 0.00 C ATOM 50 CZ2 TRP A 65 9.626 -4.560 38.331 1.00 0.00 C ATOM 51 CZ3 TRP A 65 10.741 -3.226 36.629 1.00 0.00 C ATOM 52 CH2 TRP A 65 10.689 -3.728 37.943 1.00 0.00 C ATOM 0 H TRP A 65 5.145 -4.001 35.655 1.00 0.00 H new ATOM 0 HA TRP A 65 5.613 -3.809 32.706 1.00 0.00 H new ATOM 0 HB2 TRP A 65 7.357 -5.608 33.342 1.00 0.00 H new ATOM 0 HB3 TRP A 65 7.753 -3.911 33.521 1.00 0.00 H new ATOM 0 HD1 TRP A 65 5.977 -6.285 36.010 1.00 0.00 H new ATOM 0 HE1 TRP A 65 7.055 -5.968 38.309 1.00 0.00 H new ATOM 0 HE3 TRP A 65 9.795 -3.175 34.694 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 9.572 -4.945 39.339 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 11.550 -2.575 36.334 1.00 0.00 H new ATOM 0 HH2 TRP A 65 11.464 -3.474 38.651 1.00 0.00 H new ATOM 63 N GLY A 66 5.105 -6.765 33.756 1.00 0.00 N ATOM 64 CA GLY A 66 4.274 -7.980 33.668 1.00 0.00 C ATOM 65 C GLY A 66 3.747 -8.496 35.018 1.00 0.00 C ATOM 66 O GLY A 66 3.198 -9.586 35.100 1.00 0.00 O ATOM 0 H GLY A 66 6.046 -6.956 34.100 1.00 0.00 H new ATOM 0 HA2 GLY A 66 3.425 -7.777 33.015 1.00 0.00 H new ATOM 0 HA3 GLY A 66 4.858 -8.770 33.195 1.00 0.00 H new ATOM 70 N GLN A 67 3.983 -7.740 36.090 1.00 0.00 N ATOM 71 CA GLN A 67 3.250 -7.723 37.339 1.00 0.00 C ATOM 72 C GLN A 67 1.864 -7.117 37.110 1.00 0.00 C ATOM 73 O GLN A 67 0.882 -7.808 37.349 1.00 0.00 O ATOM 74 CB GLN A 67 4.098 -6.986 38.402 1.00 0.00 C ATOM 75 CG GLN A 67 4.718 -7.902 39.458 1.00 0.00 C ATOM 76 CD GLN A 67 3.666 -8.204 40.512 1.00 0.00 C ATOM 77 OE1 GLN A 67 3.640 -7.600 41.577 1.00 0.00 O ATOM 78 NE2 GLN A 67 2.708 -9.026 40.142 1.00 0.00 N ATOM 0 H GLN A 67 4.755 -7.073 36.100 1.00 0.00 H new ATOM 0 HA GLN A 67 3.076 -8.730 37.719 1.00 0.00 H new ATOM 0 HB2 GLN A 67 4.895 -6.439 37.899 1.00 0.00 H new ATOM 0 HB3 GLN A 67 3.471 -6.247 38.901 1.00 0.00 H new ATOM 0 HG2 GLN A 67 5.070 -8.826 38.999 1.00 0.00 H new ATOM 0 HG3 GLN A 67 5.584 -7.422 39.914 1.00 0.00 H new ATOM 0 HE21 GLN A 67 2.769 -9.510 39.246 1.00 0.00 H new ATOM 0 HE22 GLN A 67 1.904 -9.180 40.751 1.00 0.00 H new ATOM 87 N PRO A 68 1.767 -5.854 36.666 1.00 0.00 N ATOM 88 CA PRO A 68 0.519 -5.275 36.216 1.00 0.00 C ATOM 89 C PRO A 68 0.145 -5.869 34.842 1.00 0.00 C ATOM 90 O PRO A 68 0.796 -6.793 34.356 1.00 0.00 O ATOM 91 CB PRO A 68 0.821 -3.777 36.228 1.00 0.00 C ATOM 92 CG PRO A 68 2.269 -3.681 35.802 1.00 0.00 C ATOM 93 CD PRO A 68 2.865 -4.975 36.311 1.00 0.00 C ATOM 0 HA PRO A 68 -0.358 -5.484 36.829 1.00 0.00 H new ATOM 0 HB2 PRO A 68 0.169 -3.235 35.543 1.00 0.00 H new ATOM 0 HB3 PRO A 68 0.669 -3.349 37.219 1.00 0.00 H new ATOM 0 HG2 PRO A 68 2.365 -3.591 34.720 1.00 0.00 H new ATOM 0 HG3 PRO A 68 2.761 -2.812 36.239 1.00 0.00 H new ATOM 0 HD2 PRO A 68 3.492 -5.435 35.547 1.00 0.00 H new ATOM 0 HD3 PRO A 68 3.502 -4.789 37.176 1.00 0.00 H new ATOM 101 N HIS A 69 -0.901 -5.322 34.219 1.00 0.00 N ATOM 102 CA HIS A 69 -1.753 -5.907 33.189 1.00 0.00 C ATOM 103 C HIS A 69 -2.911 -6.675 33.842 1.00 0.00 C ATOM 104 O HIS A 69 -3.059 -6.654 35.059 1.00 0.00 O ATOM 105 CB HIS A 69 -0.990 -6.654 32.074 1.00 0.00 C ATOM 106 CG HIS A 69 -1.822 -6.910 30.840 1.00 0.00 C ATOM 107 ND1 HIS A 69 -1.782 -8.044 30.060 1.00 0.00 N ATOM 108 CD2 HIS A 69 -2.863 -6.141 30.393 1.00 0.00 C ATOM 109 CE1 HIS A 69 -2.787 -7.964 29.170 1.00 0.00 C ATOM 110 NE2 HIS A 69 -3.490 -6.840 29.372 1.00 0.00 N ATOM 0 H HIS A 69 -1.197 -4.373 34.445 1.00 0.00 H new ATOM 0 HA HIS A 69 -2.204 -5.095 32.619 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -0.111 -6.074 31.795 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -0.632 -7.606 32.465 1.00 0.00 H new ATOM 0 HD1 HIS A 69 -1.111 -8.808 30.142 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -3.145 -5.168 30.767 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -2.997 -8.697 28.405 1.00 0.00 H new ATOM 118 N GLY A 70 -3.834 -7.204 33.033 1.00 0.00 N ATOM 119 CA GLY A 70 -5.174 -7.527 33.495 1.00 0.00 C ATOM 120 C GLY A 70 -6.235 -7.628 32.406 1.00 0.00 C ATOM 121 O GLY A 70 -7.384 -7.863 32.757 1.00 0.00 O ATOM 0 H GLY A 70 -3.669 -7.416 32.049 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -5.136 -8.475 34.031 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -5.485 -6.768 34.212 1.00 0.00 H new ATOM 125 N GLY A 71 -5.928 -7.380 31.128 1.00 0.00 N ATOM 126 CA GLY A 71 -6.889 -7.499 30.034 1.00 0.00 C ATOM 127 C GLY A 71 -6.631 -6.468 28.943 1.00 0.00 C ATOM 128 O GLY A 71 -6.413 -6.854 27.799 1.00 0.00 O ATOM 0 H GLY A 71 -4.998 -7.089 30.825 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -6.834 -8.501 29.608 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -7.900 -7.373 30.422 1.00 0.00 H new ATOM 132 N GLY A 72 -6.635 -5.173 29.289 1.00 0.00 N ATOM 133 CA GLY A 72 -6.385 -4.115 28.303 1.00 0.00 C ATOM 134 C GLY A 72 -7.076 -2.801 28.652 1.00 0.00 C ATOM 135 O GLY A 72 -7.833 -2.255 27.852 1.00 0.00 O ATOM 0 H GLY A 72 -6.807 -4.836 30.236 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -5.311 -3.945 28.225 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -6.727 -4.450 27.324 1.00 0.00 H new ATOM 139 N TRP A 73 -6.881 -2.316 29.880 1.00 0.00 N ATOM 140 CA TRP A 73 -7.655 -1.217 30.437 1.00 0.00 C ATOM 141 C TRP A 73 -6.804 -0.422 31.435 1.00 0.00 C ATOM 142 O TRP A 73 -5.809 0.170 31.018 1.00 0.00 O ATOM 143 CB TRP A 73 -8.955 -1.815 30.995 1.00 0.00 C ATOM 144 CG TRP A 73 -8.924 -3.246 31.404 1.00 0.00 C ATOM 145 CD1 TRP A 73 -7.970 -3.845 32.136 1.00 0.00 C ATOM 146 CD2 TRP A 73 -9.868 -4.287 31.042 1.00 0.00 C ATOM 147 NE1 TRP A 73 -8.320 -5.151 32.333 1.00 0.00 N ATOM 148 CE2 TRP A 73 -9.482 -5.494 31.678 1.00 0.00 C ATOM 149 CE3 TRP A 73 -11.012 -4.317 30.230 1.00 0.00 C ATOM 150 CZ2 TRP A 73 -10.225 -6.678 31.552 1.00 0.00 C ATOM 151 CZ3 TRP A 73 -11.763 -5.498 30.074 1.00 0.00 C ATOM 152 CH2 TRP A 73 -11.374 -6.676 30.741 1.00 0.00 C ATOM 0 H TRP A 73 -6.174 -2.682 30.517 1.00 0.00 H new ATOM 0 HA TRP A 73 -7.939 -0.476 29.690 1.00 0.00 H new ATOM 0 HB2 TRP A 73 -9.256 -1.223 31.859 1.00 0.00 H new ATOM 0 HB3 TRP A 73 -9.733 -1.696 30.241 1.00 0.00 H new ATOM 0 HD1 TRP A 73 -7.073 -3.372 32.508 1.00 0.00 H new ATOM 0 HE1 TRP A 73 -7.779 -5.801 32.903 1.00 0.00 H new ATOM 0 HE3 TRP A 73 -11.322 -3.419 29.716 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 -9.920 -7.576 32.069 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -12.639 -5.500 29.442 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -11.958 -7.578 30.630 1.00 0.00 H new ATOM 163 N GLY A 74 -7.142 -0.412 32.732 1.00 0.00 N ATOM 164 CA GLY A 74 -6.445 0.391 33.752 1.00 0.00 C ATOM 165 C GLY A 74 -5.438 -0.416 34.578 1.00 0.00 C ATOM 166 O GLY A 74 -4.487 0.129 35.128 1.00 0.00 O ATOM 0 H GLY A 74 -7.913 -0.965 33.108 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -5.925 1.215 33.263 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -7.182 0.833 34.422 1.00 0.00 H new ATOM 170 N GLN A 75 -5.621 -1.733 34.609 1.00 0.00 N ATOM 171 CA GLN A 75 -4.784 -2.745 35.243 1.00 0.00 C ATOM 172 C GLN A 75 -3.339 -2.771 34.695 1.00 0.00 C ATOM 173 O GLN A 75 -2.433 -3.097 35.453 1.00 0.00 O ATOM 174 CB GLN A 75 -5.475 -4.115 35.067 1.00 0.00 C ATOM 175 CG GLN A 75 -6.775 -4.327 35.868 1.00 0.00 C ATOM 176 CD GLN A 75 -7.756 -3.167 35.722 1.00 0.00 C ATOM 177 OE1 GLN A 75 -8.371 -2.951 34.694 1.00 0.00 O ATOM 178 NE2 GLN A 75 -7.762 -2.233 36.638 1.00 0.00 N ATOM 0 H GLN A 75 -6.429 -2.155 34.151 1.00 0.00 H new ATOM 0 HA GLN A 75 -4.683 -2.499 36.300 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -5.698 -4.254 34.009 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -4.767 -4.895 35.349 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -7.255 -5.247 35.535 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -6.530 -4.459 36.922 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -7.259 -2.375 37.514 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -8.270 -1.363 36.476 1.00 0.00 H new ATOM 187 N PRO A 76 -3.073 -2.491 33.402 1.00 0.00 N ATOM 188 CA PRO A 76 -1.726 -2.367 32.864 1.00 0.00 C ATOM 189 C PRO A 76 -1.122 -0.993 33.169 1.00 0.00 C ATOM 190 O PRO A 76 -0.219 -0.906 33.995 1.00 0.00 O ATOM 191 CB PRO A 76 -1.851 -2.678 31.374 1.00 0.00 C ATOM 192 CG PRO A 76 -3.327 -2.432 31.018 1.00 0.00 C ATOM 193 CD PRO A 76 -4.054 -2.329 32.350 1.00 0.00 C ATOM 0 HA PRO A 76 -1.026 -3.062 33.329 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -1.194 -2.038 30.784 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -1.564 -3.708 31.164 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -3.443 -1.518 30.436 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -3.726 -3.247 30.415 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -4.554 -1.365 32.439 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -4.825 -3.096 32.425 1.00 0.00 H new ATOM 201 N HIS A 77 -1.615 0.067 32.520 1.00 0.00 N ATOM 202 CA HIS A 77 -1.259 1.472 32.701 1.00 0.00 C ATOM 203 C HIS A 77 0.233 1.837 32.688 1.00 0.00 C ATOM 204 O HIS A 77 0.687 2.485 31.745 1.00 0.00 O ATOM 205 CB HIS A 77 -1.984 2.050 33.920 1.00 0.00 C ATOM 206 CG HIS A 77 -1.722 3.518 34.113 1.00 0.00 C ATOM 207 ND1 HIS A 77 -1.458 4.157 35.305 1.00 0.00 N ATOM 208 CD2 HIS A 77 -1.639 4.446 33.113 1.00 0.00 C ATOM 209 CE1 HIS A 77 -1.230 5.452 35.025 1.00 0.00 C ATOM 210 NE2 HIS A 77 -1.338 5.670 33.706 1.00 0.00 N ATOM 0 H HIS A 77 -2.328 -0.048 31.800 1.00 0.00 H new ATOM 0 HA HIS A 77 -1.609 1.950 31.786 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -3.056 1.889 33.809 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -1.671 1.509 34.813 1.00 0.00 H new ATOM 0 HD1 HIS A 77 -1.439 3.727 36.230 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -1.781 4.264 32.058 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -0.993 6.209 35.758 1.00 0.00 H new ATOM 218 N GLY A 78 0.988 1.537 33.737 1.00 0.00 N ATOM 219 CA GLY A 78 2.346 2.027 33.912 1.00 0.00 C ATOM 220 C GLY A 78 2.342 3.519 34.227 1.00 0.00 C ATOM 221 O GLY A 78 2.486 3.903 35.383 1.00 0.00 O ATOM 0 H GLY A 78 0.669 0.939 34.499 1.00 0.00 H new ATOM 0 HA2 GLY A 78 2.834 1.481 34.719 1.00 0.00 H new ATOM 0 HA3 GLY A 78 2.924 1.843 33.007 1.00 0.00 H new ATOM 225 N GLY A 79 2.176 4.338 33.189 1.00 0.00 N ATOM 226 CA GLY A 79 2.394 5.774 33.210 1.00 0.00 C ATOM 227 C GLY A 79 1.578 6.546 32.174 1.00 0.00 C ATOM 228 O GLY A 79 1.751 7.758 32.097 1.00 0.00 O ATOM 0 H GLY A 79 1.873 4.000 32.276 1.00 0.00 H new ATOM 0 HA2 GLY A 79 2.151 6.153 34.203 1.00 0.00 H new ATOM 0 HA3 GLY A 79 3.453 5.972 33.043 1.00 0.00 H new ATOM 232 N GLY A 80 0.690 5.902 31.397 1.00 0.00 N ATOM 233 CA GLY A 80 -0.379 6.669 30.727 1.00 0.00 C ATOM 234 C GLY A 80 -0.212 6.741 29.217 1.00 0.00 C ATOM 235 O GLY A 80 -0.627 7.699 28.574 1.00 0.00 O ATOM 0 H GLY A 80 0.685 4.897 31.221 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -1.342 6.214 30.958 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -0.399 7.681 31.132 1.00 0.00 H new ATOM 239 N TRP A 81 0.434 5.723 28.664 1.00 0.00 N ATOM 240 CA TRP A 81 1.035 5.724 27.338 1.00 0.00 C ATOM 241 C TRP A 81 0.410 4.591 26.515 1.00 0.00 C ATOM 242 O TRP A 81 -0.810 4.542 26.394 1.00 0.00 O ATOM 243 CB TRP A 81 2.566 5.678 27.532 1.00 0.00 C ATOM 244 CG TRP A 81 3.073 4.861 28.671 1.00 0.00 C ATOM 245 CD1 TRP A 81 2.530 3.706 29.098 1.00 0.00 C ATOM 246 CD2 TRP A 81 4.166 5.162 29.593 1.00 0.00 C ATOM 247 NE1 TRP A 81 3.171 3.308 30.234 1.00 0.00 N ATOM 248 CE2 TRP A 81 4.223 4.129 30.568 1.00 0.00 C ATOM 249 CE3 TRP A 81 5.106 6.205 29.717 1.00 0.00 C ATOM 250 CZ2 TRP A 81 5.184 4.102 31.589 1.00 0.00 C ATOM 251 CZ3 TRP A 81 6.068 6.204 30.747 1.00 0.00 C ATOM 252 CH2 TRP A 81 6.113 5.151 31.678 1.00 0.00 C ATOM 0 H TRP A 81 0.559 4.835 29.150 1.00 0.00 H new ATOM 0 HA TRP A 81 0.835 6.623 26.754 1.00 0.00 H new ATOM 0 HB2 TRP A 81 3.014 5.297 26.614 1.00 0.00 H new ATOM 0 HB3 TRP A 81 2.923 6.700 27.661 1.00 0.00 H new ATOM 0 HD1 TRP A 81 1.718 3.179 28.619 1.00 0.00 H new ATOM 0 HE1 TRP A 81 2.899 2.489 30.778 1.00 0.00 H new ATOM 0 HE3 TRP A 81 5.089 7.021 29.009 1.00 0.00 H new ATOM 0 HZ2 TRP A 81 5.209 3.286 32.296 1.00 0.00 H new ATOM 0 HZ3 TRP A 81 6.775 7.017 30.822 1.00 0.00 H new ATOM 0 HH2 TRP A 81 6.859 5.149 32.459 1.00 0.00 H new ATOM 263 N GLY A 82 1.204 3.653 25.987 1.00 0.00 N ATOM 264 CA GLY A 82 0.702 2.571 25.136 1.00 0.00 C ATOM 265 C GLY A 82 0.326 1.292 25.888 1.00 0.00 C ATOM 266 O GLY A 82 -0.142 0.348 25.262 1.00 0.00 O ATOM 0 H GLY A 82 2.212 3.623 26.138 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -0.173 2.929 24.594 1.00 0.00 H new ATOM 0 HA3 GLY A 82 1.461 2.330 24.392 1.00 0.00 H new ATOM 270 N GLN A 83 0.579 1.218 27.200 1.00 0.00 N ATOM 271 CA GLN A 83 0.184 0.128 28.066 1.00 0.00 C ATOM 272 C GLN A 83 -1.290 0.172 28.497 1.00 0.00 C ATOM 273 O GLN A 83 -1.877 -0.900 28.593 1.00 0.00 O ATOM 274 CB GLN A 83 1.050 0.220 29.312 1.00 0.00 C ATOM 275 CG GLN A 83 2.540 0.021 29.014 1.00 0.00 C ATOM 276 CD GLN A 83 3.376 0.091 30.278 1.00 0.00 C ATOM 277 OE1 GLN A 83 4.479 0.608 30.284 1.00 0.00 O ATOM 278 NE2 GLN A 83 2.836 -0.340 31.396 1.00 0.00 N ATOM 0 H GLN A 83 1.086 1.951 27.696 1.00 0.00 H new ATOM 0 HA GLN A 83 0.313 -0.802 27.512 1.00 0.00 H new ATOM 0 HB2 GLN A 83 0.904 1.194 29.779 1.00 0.00 H new ATOM 0 HB3 GLN A 83 0.724 -0.531 30.032 1.00 0.00 H new ATOM 0 HG2 GLN A 83 2.689 -0.945 28.531 1.00 0.00 H new ATOM 0 HG3 GLN A 83 2.876 0.784 28.312 1.00 0.00 H new ATOM 0 HE21 GLN A 83 1.912 -0.772 31.383 1.00 0.00 H new ATOM 0 HE22 GLN A 83 3.341 -0.243 32.277 1.00 0.00 H new ATOM 287 N PRO A 84 -1.879 1.323 28.891 1.00 0.00 N ATOM 288 CA PRO A 84 -3.299 1.383 29.197 1.00 0.00 C ATOM 289 C PRO A 84 -4.107 1.191 27.913 1.00 0.00 C ATOM 290 O PRO A 84 -3.597 1.407 26.812 1.00 0.00 O ATOM 291 CB PRO A 84 -3.533 2.754 29.839 1.00 0.00 C ATOM 292 CG PRO A 84 -2.440 3.618 29.224 1.00 0.00 C ATOM 293 CD PRO A 84 -1.291 2.639 29.064 1.00 0.00 C ATOM 0 HA PRO A 84 -3.619 0.595 29.879 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -4.527 3.140 29.612 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -3.448 2.710 30.925 1.00 0.00 H new ATOM 0 HG2 PRO A 84 -2.748 4.041 28.268 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -2.173 4.454 29.871 1.00 0.00 H new ATOM 0 HD2 PRO A 84 -0.676 2.903 28.204 1.00 0.00 H new ATOM 0 HD3 PRO A 84 -0.641 2.660 29.939 1.00 0.00 H new TER 301 PRO A 84