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 Set 1.1: A 61 HIS : no HD1:sc= -1.58 K(o=-2.6,f=-1.4) USER MOD Set 1.2: A 67 GLN : amide:sc= -1.01 K(o=-2.6,f=-1.3) USER MOD Single : A 69 HIS : no HE2:sc= -0.99 K(o=-0.99,f=-1.7) USER MOD Single : A 75 GLN : amide:sc= 0.876 K(o=0.88,f=-0.76) USER MOD Single : A 77 HIS : no HE2:sc= -2.78! C(o=-2.8!,f=-6.2!) USER MOD Single : A 83 GLN : amide:sc= -1.34 X(o=-1.3,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 61 5.581 -2.505 35.128 1.00 0.00 N ATOM 2 CA HIS A 61 5.884 -2.028 36.473 1.00 0.00 C ATOM 3 C HIS A 61 5.576 -3.099 37.503 1.00 0.00 C ATOM 4 O HIS A 61 5.323 -4.253 37.160 1.00 0.00 O ATOM 5 CB HIS A 61 5.123 -0.723 36.725 1.00 0.00 C ATOM 6 CG HIS A 61 3.617 -0.808 36.637 1.00 0.00 C ATOM 7 ND1 HIS A 61 2.750 0.248 36.820 1.00 0.00 N ATOM 8 CD2 HIS A 61 2.865 -1.916 36.343 1.00 0.00 C ATOM 9 CE1 HIS A 61 1.502 -0.212 36.628 1.00 0.00 C ATOM 10 NE2 HIS A 61 1.535 -1.520 36.334 1.00 0.00 N ATOM 0 HA HIS A 61 6.949 -1.816 36.565 1.00 0.00 H new ATOM 0 HB2 HIS A 61 5.389 -0.356 37.716 1.00 0.00 H new ATOM 0 HB3 HIS A 61 5.468 0.020 36.006 1.00 0.00 H new ATOM 0 HD2 HIS A 61 3.238 -2.912 36.154 1.00 0.00 H new ATOM 0 HE1 HIS A 61 0.604 0.384 36.700 1.00 0.00 H new ATOM 0 HE2 HIS A 61 0.730 -2.115 36.139 1.00 0.00 H new ATOM 18 N GLY A 62 5.615 -2.719 38.774 1.00 0.00 N ATOM 19 CA GLY A 62 5.167 -3.503 39.911 1.00 0.00 C ATOM 20 C GLY A 62 6.112 -4.636 40.288 1.00 0.00 C ATOM 21 O GLY A 62 6.258 -4.897 41.475 1.00 0.00 O ATOM 0 H GLY A 62 5.980 -1.807 39.051 1.00 0.00 H new ATOM 0 HA2 GLY A 62 5.045 -2.843 40.770 1.00 0.00 H new ATOM 0 HA3 GLY A 62 4.185 -3.920 39.688 1.00 0.00 H new ATOM 25 N GLY A 63 6.745 -5.295 39.315 1.00 0.00 N ATOM 26 CA GLY A 63 7.694 -6.375 39.574 1.00 0.00 C ATOM 27 C GLY A 63 7.707 -7.509 38.550 1.00 0.00 C ATOM 28 O GLY A 63 8.669 -8.269 38.551 1.00 0.00 O ATOM 0 H GLY A 63 6.612 -5.093 38.324 1.00 0.00 H new ATOM 0 HA2 GLY A 63 8.695 -5.948 39.628 1.00 0.00 H new ATOM 0 HA3 GLY A 63 7.475 -6.798 40.554 1.00 0.00 H new ATOM 32 N GLY A 64 6.705 -7.627 37.665 1.00 0.00 N ATOM 33 CA GLY A 64 6.729 -8.631 36.590 1.00 0.00 C ATOM 34 C GLY A 64 5.514 -9.561 36.527 1.00 0.00 C ATOM 35 O GLY A 64 5.648 -10.671 36.022 1.00 0.00 O ATOM 0 H GLY A 64 5.870 -7.041 37.672 1.00 0.00 H new ATOM 0 HA2 GLY A 64 6.818 -8.113 35.635 1.00 0.00 H new ATOM 0 HA3 GLY A 64 7.625 -9.241 36.706 1.00 0.00 H new ATOM 39 N TRP A 65 4.355 -9.166 37.065 1.00 0.00 N ATOM 40 CA TRP A 65 3.249 -10.072 37.352 1.00 0.00 C ATOM 41 C TRP A 65 1.920 -9.512 36.816 1.00 0.00 C ATOM 42 O TRP A 65 1.836 -9.198 35.636 1.00 0.00 O ATOM 43 CB TRP A 65 3.307 -10.355 38.860 1.00 0.00 C ATOM 44 CG TRP A 65 3.591 -9.210 39.769 1.00 0.00 C ATOM 45 CD1 TRP A 65 3.131 -7.959 39.614 1.00 0.00 C ATOM 46 CD2 TRP A 65 4.443 -9.185 40.951 1.00 0.00 C ATOM 47 NE1 TRP A 65 3.653 -7.156 40.593 1.00 0.00 N ATOM 48 CE2 TRP A 65 4.437 -7.864 41.480 1.00 0.00 C ATOM 49 CE3 TRP A 65 5.224 -10.145 41.625 1.00 0.00 C ATOM 50 CZ2 TRP A 65 5.141 -7.524 42.644 1.00 0.00 C ATOM 51 CZ3 TRP A 65 5.949 -9.811 42.783 1.00 0.00 C ATOM 52 CH2 TRP A 65 5.906 -8.503 43.294 1.00 0.00 C ATOM 0 H TRP A 65 4.161 -8.196 37.314 1.00 0.00 H new ATOM 0 HA TRP A 65 3.330 -11.026 36.831 1.00 0.00 H new ATOM 0 HB2 TRP A 65 2.352 -10.790 39.157 1.00 0.00 H new ATOM 0 HB3 TRP A 65 4.070 -11.115 39.029 1.00 0.00 H new ATOM 0 HD1 TRP A 65 2.454 -7.635 38.837 1.00 0.00 H new ATOM 0 HE1 TRP A 65 3.482 -6.153 40.659 1.00 0.00 H new ATOM 0 HE3 TRP A 65 5.267 -11.155 41.246 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 5.095 -6.519 43.036 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 6.542 -10.564 43.282 1.00 0.00 H new ATOM 0 HH2 TRP A 65 6.461 -8.252 44.186 1.00 0.00 H new ATOM 63 N GLY A 66 0.885 -9.337 37.651 1.00 0.00 N ATOM 64 CA GLY A 66 -0.417 -8.829 37.207 1.00 0.00 C ATOM 65 C GLY A 66 -0.410 -7.331 36.876 1.00 0.00 C ATOM 66 O GLY A 66 -1.103 -6.908 35.959 1.00 0.00 O ATOM 0 H GLY A 66 0.929 -9.543 38.649 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -0.734 -9.386 36.325 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -1.156 -9.017 37.986 1.00 0.00 H new ATOM 70 N GLN A 67 0.374 -6.541 37.619 1.00 0.00 N ATOM 71 CA GLN A 67 0.724 -5.142 37.368 1.00 0.00 C ATOM 72 C GLN A 67 1.054 -4.883 35.897 1.00 0.00 C ATOM 73 O GLN A 67 0.312 -4.157 35.244 1.00 0.00 O ATOM 74 CB GLN A 67 1.843 -4.719 38.345 1.00 0.00 C ATOM 75 CG GLN A 67 1.378 -4.094 39.656 1.00 0.00 C ATOM 76 CD GLN A 67 1.172 -2.607 39.445 1.00 0.00 C ATOM 77 OE1 GLN A 67 2.038 -1.808 39.777 1.00 0.00 O ATOM 78 NE2 GLN A 67 0.087 -2.264 38.782 1.00 0.00 N ATOM 0 H GLN A 67 0.811 -6.890 38.472 1.00 0.00 H new ATOM 0 HA GLN A 67 -0.142 -4.509 37.563 1.00 0.00 H new ATOM 0 HB2 GLN A 67 2.448 -5.596 38.577 1.00 0.00 H new ATOM 0 HB3 GLN A 67 2.494 -4.008 37.836 1.00 0.00 H new ATOM 0 HG2 GLN A 67 0.450 -4.560 39.987 1.00 0.00 H new ATOM 0 HG3 GLN A 67 2.118 -4.265 40.438 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -0.603 -2.972 38.531 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -0.064 -1.290 38.520 1.00 0.00 H new ATOM 87 N PRO A 68 2.151 -5.424 35.361 1.00 0.00 N ATOM 88 CA PRO A 68 2.633 -5.055 34.055 1.00 0.00 C ATOM 89 C PRO A 68 1.700 -5.592 32.971 1.00 0.00 C ATOM 90 O PRO A 68 1.853 -6.723 32.513 1.00 0.00 O ATOM 91 CB PRO A 68 4.074 -5.565 33.992 1.00 0.00 C ATOM 92 CG PRO A 68 4.085 -6.734 34.964 1.00 0.00 C ATOM 93 CD PRO A 68 3.102 -6.275 36.026 1.00 0.00 C ATOM 0 HA PRO A 68 2.637 -3.980 33.877 1.00 0.00 H new ATOM 0 HB2 PRO A 68 4.344 -5.880 32.984 1.00 0.00 H new ATOM 0 HB3 PRO A 68 4.785 -4.793 34.286 1.00 0.00 H new ATOM 0 HG2 PRO A 68 3.767 -7.662 34.489 1.00 0.00 H new ATOM 0 HG3 PRO A 68 5.078 -6.911 35.377 1.00 0.00 H new ATOM 0 HD2 PRO A 68 2.604 -7.127 36.488 1.00 0.00 H new ATOM 0 HD3 PRO A 68 3.615 -5.736 36.822 1.00 0.00 H new ATOM 101 N HIS A 69 0.721 -4.773 32.576 1.00 0.00 N ATOM 102 CA HIS A 69 -0.329 -5.061 31.608 1.00 0.00 C ATOM 103 C HIS A 69 -1.363 -6.039 32.165 1.00 0.00 C ATOM 104 O HIS A 69 -2.541 -5.679 32.271 1.00 0.00 O ATOM 105 CB HIS A 69 0.259 -5.468 30.245 1.00 0.00 C ATOM 106 CG HIS A 69 -0.739 -5.551 29.122 1.00 0.00 C ATOM 107 ND1 HIS A 69 -0.480 -6.085 27.877 1.00 0.00 N ATOM 108 CD2 HIS A 69 -2.042 -5.131 29.137 1.00 0.00 C ATOM 109 CE1 HIS A 69 -1.607 -5.987 27.152 1.00 0.00 C ATOM 110 NE2 HIS A 69 -2.573 -5.410 27.878 1.00 0.00 N ATOM 0 H HIS A 69 0.640 -3.829 32.953 1.00 0.00 H new ATOM 0 HA HIS A 69 -0.884 -4.141 31.421 1.00 0.00 H new ATOM 0 HB2 HIS A 69 1.033 -4.751 29.971 1.00 0.00 H new ATOM 0 HB3 HIS A 69 0.746 -6.437 30.351 1.00 0.00 H new ATOM 0 HD1 HIS A 69 0.406 -6.482 27.564 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -2.560 -4.671 29.966 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -1.718 -6.324 26.132 1.00 0.00 H new ATOM 118 N GLY A 70 -0.968 -7.264 32.499 1.00 0.00 N ATOM 119 CA GLY A 70 -1.821 -8.256 33.140 1.00 0.00 C ATOM 120 C GLY A 70 -2.836 -8.919 32.209 1.00 0.00 C ATOM 121 O GLY A 70 -3.070 -10.115 32.337 1.00 0.00 O ATOM 0 H GLY A 70 -0.021 -7.602 32.326 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -1.190 -9.029 33.578 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -2.357 -7.779 33.960 1.00 0.00 H new ATOM 125 N GLY A 71 -3.465 -8.154 31.315 1.00 0.00 N ATOM 126 CA GLY A 71 -4.604 -8.598 30.525 1.00 0.00 C ATOM 127 C GLY A 71 -5.349 -7.464 29.817 1.00 0.00 C ATOM 128 O GLY A 71 -6.176 -7.767 28.964 1.00 0.00 O ATOM 0 H GLY A 71 -3.188 -7.192 31.120 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -4.259 -9.314 29.779 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -5.301 -9.126 31.176 1.00 0.00 H new ATOM 132 N GLY A 72 -5.055 -6.184 30.103 1.00 0.00 N ATOM 133 CA GLY A 72 -5.491 -5.091 29.214 1.00 0.00 C ATOM 134 C GLY A 72 -6.549 -4.192 29.832 1.00 0.00 C ATOM 135 O GLY A 72 -7.547 -3.853 29.201 1.00 0.00 O ATOM 0 H GLY A 72 -4.529 -5.884 30.924 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -4.625 -4.487 28.943 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -5.883 -5.518 28.291 1.00 0.00 H new ATOM 139 N TRP A 73 -6.361 -3.863 31.106 1.00 0.00 N ATOM 140 CA TRP A 73 -7.424 -3.433 31.998 1.00 0.00 C ATOM 141 C TRP A 73 -6.939 -2.256 32.858 1.00 0.00 C ATOM 142 O TRP A 73 -6.362 -1.316 32.321 1.00 0.00 O ATOM 143 CB TRP A 73 -7.893 -4.693 32.748 1.00 0.00 C ATOM 144 CG TRP A 73 -6.874 -5.702 33.154 1.00 0.00 C ATOM 145 CD1 TRP A 73 -5.588 -5.462 33.460 1.00 0.00 C ATOM 146 CD2 TRP A 73 -7.043 -7.143 33.253 1.00 0.00 C ATOM 147 NE1 TRP A 73 -4.978 -6.640 33.806 1.00 0.00 N ATOM 148 CE2 TRP A 73 -5.835 -7.715 33.734 1.00 0.00 C ATOM 149 CE3 TRP A 73 -8.096 -8.020 32.953 1.00 0.00 C ATOM 150 CZ2 TRP A 73 -5.702 -9.087 33.989 1.00 0.00 C ATOM 151 CZ3 TRP A 73 -7.979 -9.405 33.183 1.00 0.00 C ATOM 152 CH2 TRP A 73 -6.786 -9.936 33.708 1.00 0.00 C ATOM 0 H TRP A 73 -5.445 -3.890 31.553 1.00 0.00 H new ATOM 0 HA TRP A 73 -8.297 -3.024 31.489 1.00 0.00 H new ATOM 0 HB2 TRP A 73 -8.414 -4.368 33.649 1.00 0.00 H new ATOM 0 HB3 TRP A 73 -8.627 -5.198 32.120 1.00 0.00 H new ATOM 0 HD1 TRP A 73 -5.110 -4.494 33.437 1.00 0.00 H new ATOM 0 HE1 TRP A 73 -4.000 -6.712 34.085 1.00 0.00 H new ATOM 0 HE3 TRP A 73 -9.012 -7.627 32.538 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 -4.783 -9.484 34.394 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -8.807 -10.061 32.956 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -6.704 -10.996 33.895 1.00 0.00 H new ATOM 163 N GLY A 74 -7.149 -2.285 34.179 1.00 0.00 N ATOM 164 CA GLY A 74 -6.766 -1.211 35.096 1.00 0.00 C ATOM 165 C GLY A 74 -5.401 -1.417 35.758 1.00 0.00 C ATOM 166 O GLY A 74 -4.992 -0.581 36.551 1.00 0.00 O ATOM 0 H GLY A 74 -7.599 -3.072 34.647 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -6.755 -0.267 34.550 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -7.526 -1.122 35.873 1.00 0.00 H new ATOM 170 N GLN A 75 -4.715 -2.525 35.454 1.00 0.00 N ATOM 171 CA GLN A 75 -3.362 -2.814 35.907 1.00 0.00 C ATOM 172 C GLN A 75 -2.331 -1.908 35.207 1.00 0.00 C ATOM 173 O GLN A 75 -1.471 -1.393 35.916 1.00 0.00 O ATOM 174 CB GLN A 75 -3.083 -4.312 35.690 1.00 0.00 C ATOM 175 CG GLN A 75 -3.677 -5.260 36.744 1.00 0.00 C ATOM 176 CD GLN A 75 -5.107 -4.935 37.169 1.00 0.00 C ATOM 177 OE1 GLN A 75 -5.338 -4.313 38.193 1.00 0.00 O ATOM 178 NE2 GLN A 75 -6.104 -5.320 36.390 1.00 0.00 N ATOM 0 H GLN A 75 -5.104 -3.264 34.868 1.00 0.00 H new ATOM 0 HA GLN A 75 -3.269 -2.595 36.971 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -3.471 -4.597 34.712 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -2.004 -4.461 35.661 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -3.652 -6.277 36.352 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -3.038 -5.243 37.627 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -5.911 -5.840 35.534 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -7.066 -5.097 36.645 1.00 0.00 H new ATOM 187 N PRO A 76 -2.376 -1.716 33.868 1.00 0.00 N ATOM 188 CA PRO A 76 -1.507 -0.790 33.149 1.00 0.00 C ATOM 189 C PRO A 76 -2.007 0.656 33.346 1.00 0.00 C ATOM 190 O PRO A 76 -2.182 1.096 34.479 1.00 0.00 O ATOM 191 CB PRO A 76 -1.518 -1.311 31.703 1.00 0.00 C ATOM 192 CG PRO A 76 -2.909 -1.897 31.533 1.00 0.00 C ATOM 193 CD PRO A 76 -3.272 -2.372 32.927 1.00 0.00 C ATOM 0 HA PRO A 76 -0.478 -0.750 33.505 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -1.333 -0.509 30.989 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -0.746 -2.064 31.544 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -3.615 -1.152 31.167 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -2.913 -2.718 30.816 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -4.310 -2.129 33.155 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -3.175 -3.455 32.999 1.00 0.00 H new ATOM 201 N HIS A 77 -2.242 1.421 32.265 1.00 0.00 N ATOM 202 CA HIS A 77 -2.488 2.855 32.326 1.00 0.00 C ATOM 203 C HIS A 77 -1.330 3.605 33.022 1.00 0.00 C ATOM 204 O HIS A 77 -0.278 3.030 33.298 1.00 0.00 O ATOM 205 CB HIS A 77 -3.906 3.130 32.869 1.00 0.00 C ATOM 206 CG HIS A 77 -4.337 4.566 32.735 1.00 0.00 C ATOM 207 ND1 HIS A 77 -4.930 5.331 33.716 1.00 0.00 N ATOM 208 CD2 HIS A 77 -4.024 5.393 31.690 1.00 0.00 C ATOM 209 CE1 HIS A 77 -4.971 6.600 33.270 1.00 0.00 C ATOM 210 NE2 HIS A 77 -4.384 6.681 32.065 1.00 0.00 N ATOM 0 H HIS A 77 -2.265 1.046 31.317 1.00 0.00 H new ATOM 0 HA HIS A 77 -2.487 3.279 31.322 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -4.617 2.496 32.340 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -3.945 2.845 33.920 1.00 0.00 H new ATOM 0 HD1 HIS A 77 -5.275 4.996 34.616 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -3.580 5.099 30.750 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -5.411 7.430 33.802 1.00 0.00 H new ATOM 218 N GLY A 78 -1.425 4.931 33.154 1.00 0.00 N ATOM 219 CA GLY A 78 -0.267 5.770 33.428 1.00 0.00 C ATOM 220 C GLY A 78 -0.376 7.209 32.941 1.00 0.00 C ATOM 221 O GLY A 78 0.649 7.878 32.920 1.00 0.00 O ATOM 0 H GLY A 78 -2.302 5.445 33.074 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -0.093 5.780 34.504 1.00 0.00 H new ATOM 0 HA3 GLY A 78 0.609 5.313 32.968 1.00 0.00 H new ATOM 225 N GLY A 79 -1.542 7.676 32.486 1.00 0.00 N ATOM 226 CA GLY A 79 -1.767 9.060 32.084 1.00 0.00 C ATOM 227 C GLY A 79 -2.732 9.130 30.909 1.00 0.00 C ATOM 228 O GLY A 79 -3.772 9.770 31.020 1.00 0.00 O ATOM 0 H GLY A 79 -2.370 7.088 32.386 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -2.168 9.627 32.924 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -0.819 9.523 31.810 1.00 0.00 H new ATOM 232 N GLY A 80 -2.413 8.439 29.808 1.00 0.00 N ATOM 233 CA GLY A 80 -3.318 8.352 28.657 1.00 0.00 C ATOM 234 C GLY A 80 -2.633 8.080 27.316 1.00 0.00 C ATOM 235 O GLY A 80 -3.204 8.385 26.276 1.00 0.00 O ATOM 0 H GLY A 80 -1.535 7.933 29.690 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -4.045 7.561 28.844 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -3.875 9.286 28.581 1.00 0.00 H new ATOM 239 N TRP A 81 -1.401 7.565 27.329 1.00 0.00 N ATOM 240 CA TRP A 81 -0.460 7.678 26.212 1.00 0.00 C ATOM 241 C TRP A 81 0.115 6.305 25.836 1.00 0.00 C ATOM 242 O TRP A 81 -0.616 5.483 25.294 1.00 0.00 O ATOM 243 CB TRP A 81 0.582 8.753 26.583 1.00 0.00 C ATOM 244 CG TRP A 81 0.922 8.866 28.028 1.00 0.00 C ATOM 245 CD1 TRP A 81 1.099 7.834 28.874 1.00 0.00 C ATOM 246 CD2 TRP A 81 1.060 10.076 28.830 1.00 0.00 C ATOM 247 NE1 TRP A 81 1.266 8.318 30.136 1.00 0.00 N ATOM 248 CE2 TRP A 81 1.306 9.694 30.178 1.00 0.00 C ATOM 249 CE3 TRP A 81 1.004 11.456 28.556 1.00 0.00 C ATOM 250 CZ2 TRP A 81 1.492 10.629 31.205 1.00 0.00 C ATOM 251 CZ3 TRP A 81 1.182 12.410 29.577 1.00 0.00 C ATOM 252 CH2 TRP A 81 1.427 11.999 30.900 1.00 0.00 C ATOM 0 H TRP A 81 -1.024 7.051 28.126 1.00 0.00 H new ATOM 0 HA TRP A 81 -0.952 8.009 25.297 1.00 0.00 H new ATOM 0 HB2 TRP A 81 1.499 8.547 26.030 1.00 0.00 H new ATOM 0 HB3 TRP A 81 0.214 9.720 26.241 1.00 0.00 H new ATOM 0 HD1 TRP A 81 1.107 6.790 28.597 1.00 0.00 H new ATOM 0 HE1 TRP A 81 1.352 7.725 30.961 1.00 0.00 H new ATOM 0 HE3 TRP A 81 0.821 11.789 27.545 1.00 0.00 H new ATOM 0 HZ2 TRP A 81 1.683 10.301 32.216 1.00 0.00 H new ATOM 0 HZ3 TRP A 81 1.130 13.463 29.343 1.00 0.00 H new ATOM 0 HH2 TRP A 81 1.565 12.734 31.679 1.00 0.00 H new ATOM 263 N GLY A 82 1.386 6.013 26.142 1.00 0.00 N ATOM 264 CA GLY A 82 2.019 4.739 25.773 1.00 0.00 C ATOM 265 C GLY A 82 1.842 3.636 26.821 1.00 0.00 C ATOM 266 O GLY A 82 1.950 2.453 26.511 1.00 0.00 O ATOM 0 H GLY A 82 2.002 6.649 26.649 1.00 0.00 H new ATOM 0 HA2 GLY A 82 1.602 4.398 24.825 1.00 0.00 H new ATOM 0 HA3 GLY A 82 3.084 4.906 25.611 1.00 0.00 H new ATOM 270 N GLN A 83 1.566 4.016 28.068 1.00 0.00 N ATOM 271 CA GLN A 83 1.378 3.132 29.215 1.00 0.00 C ATOM 272 C GLN A 83 0.095 2.290 29.128 1.00 0.00 C ATOM 273 O GLN A 83 0.143 1.097 29.432 1.00 0.00 O ATOM 274 CB GLN A 83 1.429 3.951 30.518 1.00 0.00 C ATOM 275 CG GLN A 83 2.843 4.360 30.961 1.00 0.00 C ATOM 276 CD GLN A 83 3.636 4.961 29.808 1.00 0.00 C ATOM 277 OE1 GLN A 83 3.418 6.102 29.431 1.00 0.00 O ATOM 278 NE2 GLN A 83 4.405 4.168 29.090 1.00 0.00 N ATOM 0 H GLN A 83 1.462 5.000 28.317 1.00 0.00 H new ATOM 0 HA GLN A 83 2.198 2.414 29.210 1.00 0.00 H new ATOM 0 HB2 GLN A 83 0.828 4.851 30.390 1.00 0.00 H new ATOM 0 HB3 GLN A 83 0.966 3.370 31.316 1.00 0.00 H new ATOM 0 HG2 GLN A 83 2.776 5.083 31.774 1.00 0.00 H new ATOM 0 HG3 GLN A 83 3.370 3.489 31.351 1.00 0.00 H new ATOM 0 HE21 GLN A 83 4.588 3.215 29.403 1.00 0.00 H new ATOM 0 HE22 GLN A 83 4.817 4.507 28.221 1.00 0.00 H new ATOM 287 N PRO A 84 -1.064 2.857 28.748 1.00 0.00 N ATOM 288 CA PRO A 84 -2.268 2.100 28.464 1.00 0.00 C ATOM 289 C PRO A 84 -2.090 1.383 27.116 1.00 0.00 C ATOM 290 O PRO A 84 -2.632 1.802 26.095 1.00 0.00 O ATOM 291 CB PRO A 84 -3.402 3.132 28.496 1.00 0.00 C ATOM 292 CG PRO A 84 -2.733 4.466 28.144 1.00 0.00 C ATOM 293 CD PRO A 84 -1.244 4.224 28.309 1.00 0.00 C ATOM 0 HA PRO A 84 -2.492 1.310 29.180 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -4.184 2.881 27.780 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -3.871 3.173 29.479 1.00 0.00 H new ATOM 0 HG2 PRO A 84 -2.972 4.768 27.124 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -3.077 5.264 28.802 1.00 0.00 H new ATOM 0 HD2 PRO A 84 -0.723 4.394 27.367 1.00 0.00 H new ATOM 0 HD3 PRO A 84 -0.823 4.918 29.037 1.00 0.00 H new TER 301 PRO A 84