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 :FLIP no HD1:sc= -0.991 F(o=-2.2,f=-0.99) USER MOD Single : A 67 GLN : amide:sc= -0.41 X(o=-0.41,f=-0.26) USER MOD Single : A 69 HIS : no HE2:sc= -3.05! C(o=-3.1!,f=-6.1!) USER MOD Single : A 75 GLN : amide:sc= -0.929 X(o=-0.93,f=-0.92) USER MOD Single : A 77 HIS : no HE2:sc= -0.515 K(o=-0.52,f=-3!) USER MOD Single : A 83 GLN : amide:sc= 0.309! C(o=0.31!,f=-0.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 61 0.596 -3.489 39.727 1.00 0.00 N ATOM 2 CA HIS A 61 1.364 -3.713 40.935 1.00 0.00 C ATOM 3 C HIS A 61 2.715 -4.322 40.596 1.00 0.00 C ATOM 4 O HIS A 61 3.125 -4.403 39.438 1.00 0.00 O ATOM 5 CB HIS A 61 0.535 -4.573 41.903 1.00 0.00 C ATOM 6 CG HIS A 61 0.395 -6.039 41.557 1.00 0.00 C ATOM 7 ND1 HIS A 61 0.830 -6.679 40.422 1.00 0.00 N flip ATOM 8 CD2 HIS A 61 -0.114 -7.000 42.405 1.00 0.00 C flip ATOM 9 CE1 HIS A 61 0.637 -8.046 40.619 1.00 0.00 C flip ATOM 10 NE2 HIS A 61 0.039 -8.194 41.808 1.00 0.00 N flip ATOM 0 HA HIS A 61 1.576 -2.768 41.436 1.00 0.00 H new ATOM 0 HB2 HIS A 61 0.983 -4.498 42.894 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -0.464 -4.142 41.971 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -0.556 -6.824 43.375 1.00 0.00 H new ATOM 0 HE1 HIS A 61 0.917 -8.837 39.940 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -0.258 -9.086 42.204 1.00 0.00 H new ATOM 18 N GLY A 62 3.394 -4.781 41.637 1.00 0.00 N ATOM 19 CA GLY A 62 4.482 -5.738 41.566 1.00 0.00 C ATOM 20 C GLY A 62 5.763 -5.190 40.957 1.00 0.00 C ATOM 21 O GLY A 62 6.748 -5.917 40.955 1.00 0.00 O ATOM 0 H GLY A 62 3.192 -4.483 42.591 1.00 0.00 H new ATOM 0 HA2 GLY A 62 4.698 -6.099 42.571 1.00 0.00 H new ATOM 0 HA3 GLY A 62 4.155 -6.598 40.982 1.00 0.00 H new ATOM 25 N GLY A 63 5.765 -3.955 40.449 1.00 0.00 N ATOM 26 CA GLY A 63 6.966 -3.224 40.063 1.00 0.00 C ATOM 27 C GLY A 63 6.848 -2.473 38.739 1.00 0.00 C ATOM 28 O GLY A 63 7.462 -1.419 38.622 1.00 0.00 O ATOM 0 H GLY A 63 4.907 -3.426 40.292 1.00 0.00 H new ATOM 0 HA2 GLY A 63 7.212 -2.512 40.850 1.00 0.00 H new ATOM 0 HA3 GLY A 63 7.798 -3.925 39.996 1.00 0.00 H new ATOM 32 N GLY A 64 6.044 -2.949 37.778 1.00 0.00 N ATOM 33 CA GLY A 64 5.844 -2.238 36.507 1.00 0.00 C ATOM 34 C GLY A 64 6.056 -3.080 35.248 1.00 0.00 C ATOM 35 O GLY A 64 6.443 -2.523 34.227 1.00 0.00 O ATOM 0 H GLY A 64 5.522 -3.822 37.856 1.00 0.00 H new ATOM 0 HA2 GLY A 64 4.831 -1.837 36.490 1.00 0.00 H new ATOM 0 HA3 GLY A 64 6.525 -1.387 36.474 1.00 0.00 H new ATOM 39 N TRP A 65 5.857 -4.402 35.303 1.00 0.00 N ATOM 40 CA TRP A 65 6.307 -5.319 34.254 1.00 0.00 C ATOM 41 C TRP A 65 5.203 -6.310 33.857 1.00 0.00 C ATOM 42 O TRP A 65 4.216 -5.879 33.273 1.00 0.00 O ATOM 43 CB TRP A 65 7.625 -5.957 34.719 1.00 0.00 C ATOM 44 CG TRP A 65 7.824 -6.113 36.184 1.00 0.00 C ATOM 45 CD1 TRP A 65 6.917 -6.579 37.061 1.00 0.00 C ATOM 46 CD2 TRP A 65 8.985 -5.713 36.962 1.00 0.00 C ATOM 47 NE1 TRP A 65 7.427 -6.442 38.325 1.00 0.00 N ATOM 48 CE2 TRP A 65 8.722 -5.973 38.331 1.00 0.00 C ATOM 49 CE3 TRP A 65 10.221 -5.131 36.641 1.00 0.00 C ATOM 50 CZ2 TRP A 65 9.654 -5.694 39.341 1.00 0.00 C ATOM 51 CZ3 TRP A 65 11.172 -4.840 37.638 1.00 0.00 C ATOM 52 CH2 TRP A 65 10.892 -5.127 38.988 1.00 0.00 C ATOM 0 H TRP A 65 5.379 -4.864 36.077 1.00 0.00 H new ATOM 0 HA TRP A 65 6.513 -4.788 33.324 1.00 0.00 H new ATOM 0 HB2 TRP A 65 7.703 -6.943 34.260 1.00 0.00 H new ATOM 0 HB3 TRP A 65 8.447 -5.357 34.328 1.00 0.00 H new ATOM 0 HD1 TRP A 65 5.951 -6.991 36.811 1.00 0.00 H new ATOM 0 HE1 TRP A 65 6.903 -6.664 39.172 1.00 0.00 H new ATOM 0 HE3 TRP A 65 10.447 -4.902 35.610 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 9.425 -5.911 40.374 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 12.118 -4.396 37.367 1.00 0.00 H new ATOM 0 HH2 TRP A 65 11.626 -4.912 39.751 1.00 0.00 H new ATOM 63 N GLY A 66 5.322 -7.601 34.202 1.00 0.00 N ATOM 64 CA GLY A 66 4.324 -8.633 33.874 1.00 0.00 C ATOM 65 C GLY A 66 3.358 -8.961 35.019 1.00 0.00 C ATOM 66 O GLY A 66 2.369 -9.650 34.809 1.00 0.00 O ATOM 0 H GLY A 66 6.122 -7.963 34.722 1.00 0.00 H new ATOM 0 HA2 GLY A 66 3.747 -8.303 33.010 1.00 0.00 H new ATOM 0 HA3 GLY A 66 4.844 -9.545 33.580 1.00 0.00 H new ATOM 70 N GLN A 67 3.667 -8.485 36.226 1.00 0.00 N ATOM 71 CA GLN A 67 2.776 -8.388 37.375 1.00 0.00 C ATOM 72 C GLN A 67 1.585 -7.450 37.108 1.00 0.00 C ATOM 73 O GLN A 67 0.451 -7.863 37.327 1.00 0.00 O ATOM 74 CB GLN A 67 3.606 -7.987 38.607 1.00 0.00 C ATOM 75 CG GLN A 67 4.259 -9.179 39.306 1.00 0.00 C ATOM 76 CD GLN A 67 5.271 -9.909 38.426 1.00 0.00 C ATOM 77 OE1 GLN A 67 4.971 -10.901 37.785 1.00 0.00 O ATOM 78 NE2 GLN A 67 6.489 -9.407 38.313 1.00 0.00 N ATOM 0 H GLN A 67 4.602 -8.137 36.436 1.00 0.00 H new ATOM 0 HA GLN A 67 2.320 -9.359 37.570 1.00 0.00 H new ATOM 0 HB2 GLN A 67 4.381 -7.284 38.302 1.00 0.00 H new ATOM 0 HB3 GLN A 67 2.963 -7.465 39.316 1.00 0.00 H new ATOM 0 HG2 GLN A 67 4.757 -8.833 40.212 1.00 0.00 H new ATOM 0 HG3 GLN A 67 3.484 -9.880 39.616 1.00 0.00 H new ATOM 0 HE21 GLN A 67 6.750 -8.577 38.845 1.00 0.00 H new ATOM 0 HE22 GLN A 67 7.168 -9.850 37.694 1.00 0.00 H new ATOM 87 N PRO A 68 1.792 -6.187 36.691 1.00 0.00 N ATOM 88 CA PRO A 68 0.722 -5.362 36.153 1.00 0.00 C ATOM 89 C PRO A 68 0.397 -5.838 34.721 1.00 0.00 C ATOM 90 O PRO A 68 0.910 -6.862 34.273 1.00 0.00 O ATOM 91 CB PRO A 68 1.290 -3.948 36.250 1.00 0.00 C ATOM 92 CG PRO A 68 2.756 -4.138 35.915 1.00 0.00 C ATOM 93 CD PRO A 68 3.064 -5.538 36.440 1.00 0.00 C ATOM 0 HA PRO A 68 -0.232 -5.416 36.678 1.00 0.00 H new ATOM 0 HB2 PRO A 68 0.802 -3.270 35.550 1.00 0.00 H new ATOM 0 HB3 PRO A 68 1.156 -3.528 37.247 1.00 0.00 H new ATOM 0 HG2 PRO A 68 2.935 -4.063 34.842 1.00 0.00 H new ATOM 0 HG3 PRO A 68 3.378 -3.383 36.396 1.00 0.00 H new ATOM 0 HD2 PRO A 68 3.648 -6.102 35.713 1.00 0.00 H new ATOM 0 HD3 PRO A 68 3.657 -5.485 37.353 1.00 0.00 H new ATOM 101 N HIS A 69 -0.442 -5.107 33.979 1.00 0.00 N ATOM 102 CA HIS A 69 -1.281 -5.663 32.920 1.00 0.00 C ATOM 103 C HIS A 69 -2.331 -6.622 33.501 1.00 0.00 C ATOM 104 O HIS A 69 -2.457 -6.752 34.715 1.00 0.00 O ATOM 105 CB HIS A 69 -0.467 -6.178 31.712 1.00 0.00 C ATOM 106 CG HIS A 69 -1.297 -6.452 30.483 1.00 0.00 C ATOM 107 ND1 HIS A 69 -1.125 -7.514 29.624 1.00 0.00 N ATOM 108 CD2 HIS A 69 -2.452 -5.811 30.120 1.00 0.00 C ATOM 109 CE1 HIS A 69 -2.166 -7.525 28.775 1.00 0.00 C ATOM 110 NE2 HIS A 69 -3.016 -6.530 29.076 1.00 0.00 N ATOM 0 H HIS A 69 -0.556 -4.101 34.101 1.00 0.00 H new ATOM 0 HA HIS A 69 -1.864 -4.858 32.472 1.00 0.00 H new ATOM 0 HB2 HIS A 69 0.299 -5.443 31.464 1.00 0.00 H new ATOM 0 HB3 HIS A 69 0.050 -7.093 32.000 1.00 0.00 H new ATOM 0 HD1 HIS A 69 -0.347 -8.174 29.631 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -2.850 -4.911 30.565 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -2.300 -8.231 27.968 1.00 0.00 H new ATOM 118 N GLY A 70 -3.246 -7.112 32.658 1.00 0.00 N ATOM 119 CA GLY A 70 -4.585 -7.437 33.125 1.00 0.00 C ATOM 120 C GLY A 70 -5.710 -7.285 32.113 1.00 0.00 C ATOM 121 O GLY A 70 -6.856 -7.268 32.549 1.00 0.00 O ATOM 0 H GLY A 70 -3.082 -7.288 31.667 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -4.582 -8.467 33.480 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -4.810 -6.804 33.984 1.00 0.00 H new ATOM 125 N GLY A 71 -5.443 -7.069 30.824 1.00 0.00 N ATOM 126 CA GLY A 71 -6.466 -6.964 29.790 1.00 0.00 C ATOM 127 C GLY A 71 -6.135 -5.851 28.806 1.00 0.00 C ATOM 128 O GLY A 71 -5.851 -6.139 27.646 1.00 0.00 O ATOM 0 H GLY A 71 -4.494 -6.961 30.467 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -6.549 -7.912 29.258 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -7.435 -6.771 30.250 1.00 0.00 H new ATOM 132 N GLY A 72 -6.181 -4.596 29.260 1.00 0.00 N ATOM 133 CA GLY A 72 -5.899 -3.451 28.394 1.00 0.00 C ATOM 134 C GLY A 72 -6.553 -2.168 28.887 1.00 0.00 C ATOM 135 O GLY A 72 -7.227 -1.500 28.109 1.00 0.00 O ATOM 0 H GLY A 72 -6.411 -4.348 30.222 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -4.821 -3.304 28.332 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -6.249 -3.668 27.385 1.00 0.00 H new ATOM 139 N TRP A 73 -6.469 -1.881 30.192 1.00 0.00 N ATOM 140 CA TRP A 73 -7.211 -0.794 30.812 1.00 0.00 C ATOM 141 C TRP A 73 -6.432 -0.202 32.000 1.00 0.00 C ATOM 142 O TRP A 73 -5.292 0.230 31.848 1.00 0.00 O ATOM 143 CB TRP A 73 -8.588 -1.381 31.162 1.00 0.00 C ATOM 144 CG TRP A 73 -8.632 -2.819 31.543 1.00 0.00 C ATOM 145 CD1 TRP A 73 -7.765 -3.449 32.355 1.00 0.00 C ATOM 146 CD2 TRP A 73 -9.528 -3.839 31.021 1.00 0.00 C ATOM 147 NE1 TRP A 73 -8.071 -4.781 32.371 1.00 0.00 N ATOM 148 CE2 TRP A 73 -9.168 -5.084 31.597 1.00 0.00 C ATOM 149 CE3 TRP A 73 -10.583 -3.839 30.091 1.00 0.00 C ATOM 150 CZ2 TRP A 73 -9.841 -6.275 31.296 1.00 0.00 C ATOM 151 CZ3 TRP A 73 -11.270 -5.027 29.773 1.00 0.00 C ATOM 152 CH2 TRP A 73 -10.907 -6.243 30.382 1.00 0.00 C ATOM 0 H TRP A 73 -5.881 -2.402 30.843 1.00 0.00 H new ATOM 0 HA TRP A 73 -7.350 0.062 30.152 1.00 0.00 H new ATOM 0 HB2 TRP A 73 -9.005 -0.800 31.984 1.00 0.00 H new ATOM 0 HB3 TRP A 73 -9.245 -1.237 30.305 1.00 0.00 H new ATOM 0 HD1 TRP A 73 -6.961 -2.981 32.903 1.00 0.00 H new ATOM 0 HE1 TRP A 73 -7.543 -5.476 32.900 1.00 0.00 H new ATOM 0 HE3 TRP A 73 -10.871 -2.914 29.613 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 -9.545 -7.204 31.760 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -12.079 -5.005 29.058 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -11.447 -7.149 30.147 1.00 0.00 H new ATOM 163 N GLY A 74 -6.988 -0.226 33.217 1.00 0.00 N ATOM 164 CA GLY A 74 -6.327 0.337 34.391 1.00 0.00 C ATOM 165 C GLY A 74 -5.125 -0.498 34.824 1.00 0.00 C ATOM 166 O GLY A 74 -4.112 0.051 35.231 1.00 0.00 O ATOM 0 H GLY A 74 -7.902 -0.634 33.411 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -6.002 1.354 34.172 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -7.040 0.400 35.213 1.00 0.00 H new ATOM 170 N GLN A 75 -5.221 -1.824 34.710 1.00 0.00 N ATOM 171 CA GLN A 75 -4.233 -2.785 35.180 1.00 0.00 C ATOM 172 C GLN A 75 -2.841 -2.585 34.540 1.00 0.00 C ATOM 173 O GLN A 75 -1.850 -2.754 35.241 1.00 0.00 O ATOM 174 CB GLN A 75 -4.759 -4.213 34.951 1.00 0.00 C ATOM 175 CG GLN A 75 -5.801 -4.733 35.953 1.00 0.00 C ATOM 176 CD GLN A 75 -6.914 -3.729 36.210 1.00 0.00 C ATOM 177 OE1 GLN A 75 -6.835 -2.920 37.122 1.00 0.00 O ATOM 178 NE2 GLN A 75 -7.909 -3.663 35.344 1.00 0.00 N ATOM 0 H GLN A 75 -6.024 -2.272 34.269 1.00 0.00 H new ATOM 0 HA GLN A 75 -4.089 -2.618 36.247 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -5.194 -4.259 33.953 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -3.908 -4.895 34.960 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -6.232 -5.660 35.575 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -5.307 -4.972 36.895 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -7.970 -4.341 34.584 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -8.617 -2.934 35.435 1.00 0.00 H new ATOM 187 N PRO A 76 -2.706 -2.321 33.225 1.00 0.00 N ATOM 188 CA PRO A 76 -1.398 -2.097 32.601 1.00 0.00 C ATOM 189 C PRO A 76 -0.816 -0.681 32.722 1.00 0.00 C ATOM 190 O PRO A 76 0.383 -0.531 32.507 1.00 0.00 O ATOM 191 CB PRO A 76 -1.571 -2.474 31.134 1.00 0.00 C ATOM 192 CG PRO A 76 -3.067 -2.294 30.877 1.00 0.00 C ATOM 193 CD PRO A 76 -3.721 -2.578 32.218 1.00 0.00 C ATOM 0 HA PRO A 76 -0.668 -2.705 33.135 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -0.975 -1.833 30.485 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -1.255 -3.500 30.946 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -3.292 -1.285 30.532 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -3.423 -2.980 30.109 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -4.591 -1.939 32.370 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -4.070 -3.609 32.271 1.00 0.00 H new ATOM 201 N HIS A 77 -1.635 0.340 32.987 1.00 0.00 N ATOM 202 CA HIS A 77 -1.296 1.733 33.240 1.00 0.00 C ATOM 203 C HIS A 77 0.171 2.008 33.592 1.00 0.00 C ATOM 204 O HIS A 77 0.677 1.583 34.627 1.00 0.00 O ATOM 205 CB HIS A 77 -2.222 2.359 34.289 1.00 0.00 C ATOM 206 CG HIS A 77 -1.855 3.801 34.534 1.00 0.00 C ATOM 207 ND1 HIS A 77 -1.499 4.356 35.744 1.00 0.00 N ATOM 208 CD2 HIS A 77 -1.530 4.702 33.556 1.00 0.00 C ATOM 209 CE1 HIS A 77 -0.964 5.564 35.493 1.00 0.00 C ATOM 210 NE2 HIS A 77 -0.944 5.801 34.172 1.00 0.00 N ATOM 0 H HIS A 77 -2.643 0.193 33.033 1.00 0.00 H new ATOM 0 HA HIS A 77 -1.452 2.215 32.275 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -3.257 2.294 33.952 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -2.155 1.798 35.221 1.00 0.00 H new ATOM 0 HD1 HIS A 77 -1.619 3.929 36.662 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -1.699 4.580 32.496 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -0.602 6.247 36.247 1.00 0.00 H new ATOM 218 N GLY A 78 0.807 2.794 32.719 1.00 0.00 N ATOM 219 CA GLY A 78 2.215 3.126 32.753 1.00 0.00 C ATOM 220 C GLY A 78 2.518 4.549 32.320 1.00 0.00 C ATOM 221 O GLY A 78 3.562 4.738 31.712 1.00 0.00 O ATOM 0 H GLY A 78 0.322 3.232 31.936 1.00 0.00 H new ATOM 0 HA2 GLY A 78 2.590 2.976 33.765 1.00 0.00 H new ATOM 0 HA3 GLY A 78 2.757 2.436 32.107 1.00 0.00 H new ATOM 225 N GLY A 79 1.614 5.515 32.503 1.00 0.00 N ATOM 226 CA GLY A 79 1.828 6.905 32.113 1.00 0.00 C ATOM 227 C GLY A 79 0.538 7.497 31.568 1.00 0.00 C ATOM 228 O GLY A 79 -0.098 8.307 32.232 1.00 0.00 O ATOM 0 H GLY A 79 0.703 5.349 32.931 1.00 0.00 H new ATOM 0 HA2 GLY A 79 2.169 7.484 32.971 1.00 0.00 H new ATOM 0 HA3 GLY A 79 2.612 6.963 31.358 1.00 0.00 H new ATOM 232 N GLY A 80 0.128 7.072 30.370 1.00 0.00 N ATOM 233 CA GLY A 80 -1.116 7.557 29.770 1.00 0.00 C ATOM 234 C GLY A 80 -1.348 7.081 28.339 1.00 0.00 C ATOM 235 O GLY A 80 -2.135 7.688 27.622 1.00 0.00 O ATOM 0 H GLY A 80 0.637 6.397 29.800 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -1.954 7.235 30.388 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -1.111 8.647 29.782 1.00 0.00 H new ATOM 239 N TRP A 81 -0.640 6.042 27.891 1.00 0.00 N ATOM 240 CA TRP A 81 -0.436 5.767 26.469 1.00 0.00 C ATOM 241 C TRP A 81 -0.828 4.321 26.151 1.00 0.00 C ATOM 242 O TRP A 81 -1.777 3.801 26.732 1.00 0.00 O ATOM 243 CB TRP A 81 1.024 6.145 26.152 1.00 0.00 C ATOM 244 CG TRP A 81 2.020 5.832 27.206 1.00 0.00 C ATOM 245 CD1 TRP A 81 2.101 4.682 27.901 1.00 0.00 C ATOM 246 CD2 TRP A 81 3.041 6.717 27.744 1.00 0.00 C ATOM 247 NE1 TRP A 81 3.029 4.838 28.894 1.00 0.00 N ATOM 248 CE2 TRP A 81 3.689 6.048 28.815 1.00 0.00 C ATOM 249 CE3 TRP A 81 3.463 8.025 27.440 1.00 0.00 C ATOM 250 CZ2 TRP A 81 4.722 6.650 29.550 1.00 0.00 C ATOM 251 CZ3 TRP A 81 4.491 8.645 28.175 1.00 0.00 C ATOM 252 CH2 TRP A 81 5.123 7.957 29.227 1.00 0.00 C ATOM 0 H TRP A 81 -0.191 5.365 28.508 1.00 0.00 H new ATOM 0 HA TRP A 81 -1.078 6.361 25.819 1.00 0.00 H new ATOM 0 HB2 TRP A 81 1.320 5.633 25.236 1.00 0.00 H new ATOM 0 HB3 TRP A 81 1.065 7.215 25.947 1.00 0.00 H new ATOM 0 HD1 TRP A 81 1.529 3.786 27.707 1.00 0.00 H new ATOM 0 HE1 TRP A 81 3.213 4.138 29.613 1.00 0.00 H new ATOM 0 HE3 TRP A 81 2.991 8.561 26.630 1.00 0.00 H new ATOM 0 HZ2 TRP A 81 5.203 6.114 30.355 1.00 0.00 H new ATOM 0 HZ3 TRP A 81 4.796 9.652 27.931 1.00 0.00 H new ATOM 0 HH2 TRP A 81 5.915 8.433 29.785 1.00 0.00 H new ATOM 263 N GLY A 82 -0.071 3.649 25.285 1.00 0.00 N ATOM 264 CA GLY A 82 -0.278 2.261 24.879 1.00 0.00 C ATOM 265 C GLY A 82 -0.002 1.227 25.975 1.00 0.00 C ATOM 266 O GLY A 82 0.090 0.048 25.662 1.00 0.00 O ATOM 0 H GLY A 82 0.736 4.075 24.829 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -1.307 2.145 24.540 1.00 0.00 H new ATOM 0 HA3 GLY A 82 0.365 2.046 24.025 1.00 0.00 H new ATOM 270 N GLN A 83 0.171 1.645 27.236 1.00 0.00 N ATOM 271 CA GLN A 83 0.102 0.777 28.387 1.00 0.00 C ATOM 272 C GLN A 83 -1.375 0.668 28.778 1.00 0.00 C ATOM 273 O GLN A 83 -1.922 -0.418 28.644 1.00 0.00 O ATOM 274 CB GLN A 83 0.999 1.313 29.531 1.00 0.00 C ATOM 275 CG GLN A 83 2.433 0.795 29.556 1.00 0.00 C ATOM 276 CD GLN A 83 2.464 -0.700 29.346 1.00 0.00 C ATOM 277 OE1 GLN A 83 2.983 -1.210 28.365 1.00 0.00 O ATOM 278 NE2 GLN A 83 1.751 -1.394 30.205 1.00 0.00 N ATOM 0 H GLN A 83 0.366 2.617 27.474 1.00 0.00 H new ATOM 0 HA GLN A 83 0.486 -0.219 28.164 1.00 0.00 H new ATOM 0 HB2 GLN A 83 1.028 2.401 29.464 1.00 0.00 H new ATOM 0 HB3 GLN A 83 0.528 1.065 30.482 1.00 0.00 H new ATOM 0 HG2 GLN A 83 3.017 1.289 28.779 1.00 0.00 H new ATOM 0 HG3 GLN A 83 2.898 1.043 30.510 1.00 0.00 H new ATOM 0 HE21 GLN A 83 1.333 -0.931 31.013 1.00 0.00 H new ATOM 0 HE22 GLN A 83 1.615 -2.395 30.064 1.00 0.00 H new ATOM 287 N PRO A 84 -2.020 1.740 29.280 1.00 0.00 N ATOM 288 CA PRO A 84 -3.382 1.673 29.777 1.00 0.00 C ATOM 289 C PRO A 84 -4.389 1.342 28.675 1.00 0.00 C ATOM 290 O PRO A 84 -4.896 0.227 28.660 1.00 0.00 O ATOM 291 CB PRO A 84 -3.664 2.997 30.498 1.00 0.00 C ATOM 292 CG PRO A 84 -2.607 3.940 29.930 1.00 0.00 C ATOM 293 CD PRO A 84 -1.442 3.015 29.641 1.00 0.00 C ATOM 0 HA PRO A 84 -3.496 0.849 30.482 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -4.673 3.357 30.298 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -3.571 2.894 31.579 1.00 0.00 H new ATOM 0 HG2 PRO A 84 -2.957 4.442 29.028 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -2.336 4.719 30.643 1.00 0.00 H new ATOM 0 HD2 PRO A 84 -0.826 3.406 28.832 1.00 0.00 H new ATOM 0 HD3 PRO A 84 -0.797 2.917 30.514 1.00 0.00 H new TER 301 PRO A 84