USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=1 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= -4.1! C(o=-4!,f=-5!) USER MOD Set 1.2: A 83 GLN :FLIP amide:sc= 0.0881 F(o=-5,f=-4) USER MOD Single : A 67 GLN : amide:sc= 0.254 K(o=0.25,f=-0.31) USER MOD Single : A 69 HIS : no HD1:sc= -0.513 X(o=-0.51,f=-0.26) USER MOD Single : A 75 GLN : amide:sc= -0.439 X(o=-0.44,f=-0.5) USER MOD Single : A 77 HIS : no HD1:sc= -1.92! C(o=-1.9!,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 61 0.774 -1.497 37.305 1.00 0.00 N ATOM 2 CA HIS A 61 2.214 -1.392 37.092 1.00 0.00 C ATOM 3 C HIS A 61 3.031 -1.795 38.338 1.00 0.00 C ATOM 4 O HIS A 61 2.482 -2.232 39.345 1.00 0.00 O ATOM 5 CB HIS A 61 2.556 -0.040 36.448 1.00 0.00 C ATOM 6 CG HIS A 61 3.995 0.101 36.033 1.00 0.00 C ATOM 7 ND1 HIS A 61 4.817 1.157 36.353 1.00 0.00 N ATOM 8 CD2 HIS A 61 4.763 -0.870 35.449 1.00 0.00 C ATOM 9 CE1 HIS A 61 6.069 0.812 36.003 1.00 0.00 C ATOM 10 NE2 HIS A 61 6.082 -0.431 35.492 1.00 0.00 N ATOM 0 HA HIS A 61 2.534 -2.138 36.364 1.00 0.00 H new ATOM 0 HB2 HIS A 61 1.922 0.103 35.573 1.00 0.00 H new ATOM 0 HB3 HIS A 61 2.313 0.756 37.152 1.00 0.00 H new ATOM 0 HD2 HIS A 61 4.411 -1.802 35.033 1.00 0.00 H new ATOM 0 HE1 HIS A 61 6.938 1.443 36.116 1.00 0.00 H new ATOM 0 HE2 HIS A 61 6.905 -0.954 35.192 1.00 0.00 H new ATOM 18 N GLY A 62 4.364 -1.835 38.222 1.00 0.00 N ATOM 19 CA GLY A 62 5.208 -2.621 39.112 1.00 0.00 C ATOM 20 C GLY A 62 6.463 -3.203 38.476 1.00 0.00 C ATOM 21 O GLY A 62 6.975 -4.167 39.031 1.00 0.00 O ATOM 0 H GLY A 62 4.881 -1.322 37.508 1.00 0.00 H new ATOM 0 HA2 GLY A 62 5.505 -1.993 39.952 1.00 0.00 H new ATOM 0 HA3 GLY A 62 4.614 -3.439 39.519 1.00 0.00 H new ATOM 25 N GLY A 63 6.930 -2.728 37.317 1.00 0.00 N ATOM 26 CA GLY A 63 8.209 -3.142 36.742 1.00 0.00 C ATOM 27 C GLY A 63 8.127 -3.330 35.232 1.00 0.00 C ATOM 28 O GLY A 63 8.926 -2.750 34.507 1.00 0.00 O ATOM 0 H GLY A 63 6.428 -2.043 36.751 1.00 0.00 H new ATOM 0 HA2 GLY A 63 8.968 -2.395 36.973 1.00 0.00 H new ATOM 0 HA3 GLY A 63 8.529 -4.075 37.206 1.00 0.00 H new ATOM 32 N GLY A 64 7.166 -4.131 34.759 1.00 0.00 N ATOM 33 CA GLY A 64 7.025 -4.440 33.332 1.00 0.00 C ATOM 34 C GLY A 64 6.488 -5.842 33.036 1.00 0.00 C ATOM 35 O GLY A 64 6.605 -6.303 31.906 1.00 0.00 O ATOM 0 H GLY A 64 6.468 -4.581 35.351 1.00 0.00 H new ATOM 0 HA2 GLY A 64 6.359 -3.706 32.879 1.00 0.00 H new ATOM 0 HA3 GLY A 64 7.997 -4.328 32.851 1.00 0.00 H new ATOM 39 N TRP A 65 5.943 -6.540 34.037 1.00 0.00 N ATOM 40 CA TRP A 65 5.531 -7.944 33.952 1.00 0.00 C ATOM 41 C TRP A 65 4.024 -8.031 34.212 1.00 0.00 C ATOM 42 O TRP A 65 3.285 -7.255 33.628 1.00 0.00 O ATOM 43 CB TRP A 65 6.423 -8.771 34.898 1.00 0.00 C ATOM 44 CG TRP A 65 6.860 -8.074 36.132 1.00 0.00 C ATOM 45 CD1 TRP A 65 6.065 -7.362 36.950 1.00 0.00 C ATOM 46 CD2 TRP A 65 8.215 -7.921 36.631 1.00 0.00 C ATOM 47 NE1 TRP A 65 6.860 -6.663 37.817 1.00 0.00 N ATOM 48 CE2 TRP A 65 8.192 -6.996 37.706 1.00 0.00 C ATOM 49 CE3 TRP A 65 9.458 -8.458 36.259 1.00 0.00 C ATOM 50 CZ2 TRP A 65 9.358 -6.592 38.372 1.00 0.00 C ATOM 51 CZ3 TRP A 65 10.640 -8.076 36.924 1.00 0.00 C ATOM 52 CH2 TRP A 65 10.591 -7.141 37.977 1.00 0.00 C ATOM 0 H TRP A 65 5.771 -6.131 34.956 1.00 0.00 H new ATOM 0 HA TRP A 65 5.677 -8.373 32.961 1.00 0.00 H new ATOM 0 HB2 TRP A 65 5.882 -9.674 35.183 1.00 0.00 H new ATOM 0 HB3 TRP A 65 7.309 -9.090 34.348 1.00 0.00 H new ATOM 0 HD1 TRP A 65 4.985 -7.345 36.927 1.00 0.00 H new ATOM 0 HE1 TRP A 65 6.504 -5.970 38.475 1.00 0.00 H new ATOM 0 HE3 TRP A 65 9.509 -9.174 35.452 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 9.310 -5.871 39.175 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 11.587 -8.501 36.626 1.00 0.00 H new ATOM 0 HH2 TRP A 65 11.500 -6.846 38.480 1.00 0.00 H new ATOM 63 N GLY A 66 3.550 -8.923 35.086 1.00 0.00 N ATOM 64 CA GLY A 66 2.111 -9.136 35.298 1.00 0.00 C ATOM 65 C GLY A 66 1.439 -8.130 36.242 1.00 0.00 C ATOM 66 O GLY A 66 0.241 -8.225 36.474 1.00 0.00 O ATOM 0 H GLY A 66 4.146 -9.515 35.664 1.00 0.00 H new ATOM 0 HA2 GLY A 66 1.607 -9.098 34.332 1.00 0.00 H new ATOM 0 HA3 GLY A 66 1.962 -10.140 35.696 1.00 0.00 H new ATOM 70 N GLN A 67 2.205 -7.208 36.833 1.00 0.00 N ATOM 71 CA GLN A 67 1.758 -6.096 37.641 1.00 0.00 C ATOM 72 C GLN A 67 1.069 -5.035 36.767 1.00 0.00 C ATOM 73 O GLN A 67 -0.055 -4.629 37.063 1.00 0.00 O ATOM 74 CB GLN A 67 3.001 -5.531 38.364 1.00 0.00 C ATOM 75 CG GLN A 67 3.228 -6.125 39.758 1.00 0.00 C ATOM 76 CD GLN A 67 1.993 -5.881 40.608 1.00 0.00 C ATOM 77 OE1 GLN A 67 1.371 -6.808 41.106 1.00 0.00 O ATOM 78 NE2 GLN A 67 1.552 -4.640 40.645 1.00 0.00 N ATOM 0 H GLN A 67 3.221 -7.231 36.747 1.00 0.00 H new ATOM 0 HA GLN A 67 1.017 -6.415 38.375 1.00 0.00 H new ATOM 0 HB2 GLN A 67 3.883 -5.718 37.751 1.00 0.00 H new ATOM 0 HB3 GLN A 67 2.898 -4.449 38.452 1.00 0.00 H new ATOM 0 HG2 GLN A 67 3.428 -7.194 39.683 1.00 0.00 H new ATOM 0 HG3 GLN A 67 4.101 -5.669 40.224 1.00 0.00 H new ATOM 0 HE21 GLN A 67 2.098 -3.892 40.219 1.00 0.00 H new ATOM 0 HE22 GLN A 67 0.664 -4.428 41.100 1.00 0.00 H new ATOM 87 N PRO A 68 1.717 -4.519 35.707 1.00 0.00 N ATOM 88 CA PRO A 68 0.986 -3.882 34.623 1.00 0.00 C ATOM 89 C PRO A 68 0.212 -4.961 33.852 1.00 0.00 C ATOM 90 O PRO A 68 0.470 -6.150 33.994 1.00 0.00 O ATOM 91 CB PRO A 68 2.052 -3.187 33.768 1.00 0.00 C ATOM 92 CG PRO A 68 3.303 -4.038 33.995 1.00 0.00 C ATOM 93 CD PRO A 68 3.139 -4.575 35.415 1.00 0.00 C ATOM 0 HA PRO A 68 0.249 -3.152 34.957 1.00 0.00 H new ATOM 0 HB2 PRO A 68 1.769 -3.162 32.716 1.00 0.00 H new ATOM 0 HB3 PRO A 68 2.207 -2.154 34.081 1.00 0.00 H new ATOM 0 HG2 PRO A 68 3.371 -4.848 33.269 1.00 0.00 H new ATOM 0 HG3 PRO A 68 4.212 -3.444 33.896 1.00 0.00 H new ATOM 0 HD2 PRO A 68 3.512 -5.596 35.491 1.00 0.00 H new ATOM 0 HD3 PRO A 68 3.707 -3.975 36.126 1.00 0.00 H new ATOM 101 N HIS A 69 -0.721 -4.530 33.008 1.00 0.00 N ATOM 102 CA HIS A 69 -1.457 -5.361 32.062 1.00 0.00 C ATOM 103 C HIS A 69 -2.001 -6.674 32.627 1.00 0.00 C ATOM 104 O HIS A 69 -1.712 -7.787 32.202 1.00 0.00 O ATOM 105 CB HIS A 69 -0.738 -5.499 30.731 1.00 0.00 C ATOM 106 CG HIS A 69 -1.620 -6.117 29.670 1.00 0.00 C ATOM 107 ND1 HIS A 69 -1.183 -6.883 28.614 1.00 0.00 N ATOM 108 CD2 HIS A 69 -2.995 -6.122 29.653 1.00 0.00 C ATOM 109 CE1 HIS A 69 -2.273 -7.340 27.974 1.00 0.00 C ATOM 110 NE2 HIS A 69 -3.392 -6.891 28.565 1.00 0.00 N ATOM 0 H HIS A 69 -0.996 -3.549 32.963 1.00 0.00 H new ATOM 0 HA HIS A 69 -2.370 -4.804 31.854 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -0.403 -4.517 30.397 1.00 0.00 H new ATOM 0 HB3 HIS A 69 0.154 -6.112 30.863 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -3.646 -5.621 30.355 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -2.252 -7.980 27.104 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -4.351 -7.078 28.272 1.00 0.00 H new ATOM 118 N GLY A 70 -2.961 -6.463 33.506 1.00 0.00 N ATOM 119 CA GLY A 70 -3.764 -7.471 34.171 1.00 0.00 C ATOM 120 C GLY A 70 -5.004 -7.914 33.407 1.00 0.00 C ATOM 121 O GLY A 70 -5.937 -8.361 34.063 1.00 0.00 O ATOM 0 H GLY A 70 -3.218 -5.519 33.794 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -3.140 -8.345 34.359 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -4.073 -7.085 35.142 1.00 0.00 H new ATOM 125 N GLY A 71 -5.098 -7.713 32.089 1.00 0.00 N ATOM 126 CA GLY A 71 -6.216 -8.199 31.279 1.00 0.00 C ATOM 127 C GLY A 71 -6.697 -7.164 30.271 1.00 0.00 C ATOM 128 O GLY A 71 -6.477 -7.332 29.079 1.00 0.00 O ATOM 0 H GLY A 71 -4.395 -7.205 31.552 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -5.912 -9.103 30.751 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -7.042 -8.475 31.934 1.00 0.00 H new ATOM 132 N GLY A 72 -7.365 -6.098 30.721 1.00 0.00 N ATOM 133 CA GLY A 72 -7.954 -5.138 29.781 1.00 0.00 C ATOM 134 C GLY A 72 -8.598 -3.914 30.424 1.00 0.00 C ATOM 135 O GLY A 72 -9.385 -3.229 29.781 1.00 0.00 O ATOM 0 H GLY A 72 -7.510 -5.880 31.707 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -7.177 -4.802 29.095 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -8.706 -5.653 29.183 1.00 0.00 H new ATOM 139 N TRP A 73 -8.307 -3.653 31.698 1.00 0.00 N ATOM 140 CA TRP A 73 -9.004 -2.675 32.530 1.00 0.00 C ATOM 141 C TRP A 73 -7.971 -1.726 33.125 1.00 0.00 C ATOM 142 O TRP A 73 -7.011 -1.371 32.454 1.00 0.00 O ATOM 143 CB TRP A 73 -9.853 -3.449 33.555 1.00 0.00 C ATOM 144 CG TRP A 73 -9.299 -4.762 33.955 1.00 0.00 C ATOM 145 CD1 TRP A 73 -8.112 -4.991 34.545 1.00 0.00 C ATOM 146 CD2 TRP A 73 -9.861 -6.055 33.624 1.00 0.00 C ATOM 147 NE1 TRP A 73 -7.869 -6.341 34.495 1.00 0.00 N ATOM 148 CE2 TRP A 73 -8.924 -7.058 33.970 1.00 0.00 C ATOM 149 CE3 TRP A 73 -11.062 -6.451 33.021 1.00 0.00 C ATOM 150 CZ2 TRP A 73 -9.167 -8.416 33.717 1.00 0.00 C ATOM 151 CZ3 TRP A 73 -11.328 -7.809 32.762 1.00 0.00 C ATOM 152 CH2 TRP A 73 -10.379 -8.790 33.109 1.00 0.00 C ATOM 0 H TRP A 73 -7.556 -4.132 32.194 1.00 0.00 H new ATOM 0 HA TRP A 73 -9.696 -2.045 31.972 1.00 0.00 H new ATOM 0 HB2 TRP A 73 -9.971 -2.833 34.447 1.00 0.00 H new ATOM 0 HB3 TRP A 73 -10.849 -3.602 33.139 1.00 0.00 H new ATOM 0 HD1 TRP A 73 -7.465 -4.245 34.981 1.00 0.00 H new ATOM 0 HE1 TRP A 73 -6.999 -6.769 34.813 1.00 0.00 H new ATOM 0 HE3 TRP A 73 -11.794 -5.704 32.751 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 -8.435 -9.163 33.985 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -12.259 -8.098 32.298 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -10.582 -9.831 32.908 1.00 0.00 H new ATOM 163 N GLY A 74 -8.143 -1.325 34.380 1.00 0.00 N ATOM 164 CA GLY A 74 -7.278 -0.344 35.036 1.00 0.00 C ATOM 165 C GLY A 74 -5.875 -0.856 35.383 1.00 0.00 C ATOM 166 O GLY A 74 -5.127 -0.123 36.016 1.00 0.00 O ATOM 0 H GLY A 74 -8.892 -1.673 34.978 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -7.182 0.527 34.387 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -7.764 -0.007 35.952 1.00 0.00 H new ATOM 170 N GLN A 75 -5.533 -2.106 35.046 1.00 0.00 N ATOM 171 CA GLN A 75 -4.268 -2.747 35.309 1.00 0.00 C ATOM 172 C GLN A 75 -3.241 -2.403 34.219 1.00 0.00 C ATOM 173 O GLN A 75 -2.117 -2.014 34.536 1.00 0.00 O ATOM 174 CB GLN A 75 -4.535 -4.258 35.434 1.00 0.00 C ATOM 175 CG GLN A 75 -5.026 -4.648 36.834 1.00 0.00 C ATOM 176 CD GLN A 75 -3.914 -4.306 37.813 1.00 0.00 C ATOM 177 OE1 GLN A 75 -3.981 -3.348 38.572 1.00 0.00 O ATOM 178 NE2 GLN A 75 -2.799 -4.962 37.589 1.00 0.00 N ATOM 0 H GLN A 75 -6.181 -2.721 34.554 1.00 0.00 H new ATOM 0 HA GLN A 75 -3.829 -2.387 36.240 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -5.278 -4.556 34.695 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -3.621 -4.806 35.206 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -5.939 -4.108 37.085 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -5.262 -5.711 36.876 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -2.794 -5.755 36.947 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -1.938 -4.679 38.057 1.00 0.00 H new ATOM 187 N PRO A 76 -3.561 -2.578 32.926 1.00 0.00 N ATOM 188 CA PRO A 76 -2.881 -1.859 31.858 1.00 0.00 C ATOM 189 C PRO A 76 -3.238 -0.367 31.920 1.00 0.00 C ATOM 190 O PRO A 76 -4.119 0.057 32.664 1.00 0.00 O ATOM 191 CB PRO A 76 -3.362 -2.515 30.553 1.00 0.00 C ATOM 192 CG PRO A 76 -4.723 -3.114 30.914 1.00 0.00 C ATOM 193 CD PRO A 76 -4.591 -3.452 32.398 1.00 0.00 C ATOM 0 HA PRO A 76 -1.795 -1.914 31.938 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -3.449 -1.785 29.749 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -2.667 -3.282 30.213 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -5.532 -2.405 30.736 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -4.940 -4.001 30.319 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -5.536 -3.296 32.918 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -4.320 -4.499 32.535 1.00 0.00 H new ATOM 201 N HIS A 77 -2.597 0.420 31.058 1.00 0.00 N ATOM 202 CA HIS A 77 -2.848 1.846 30.902 1.00 0.00 C ATOM 203 C HIS A 77 -2.559 2.611 32.207 1.00 0.00 C ATOM 204 O HIS A 77 -1.609 2.270 32.908 1.00 0.00 O ATOM 205 CB HIS A 77 -4.216 2.107 30.236 1.00 0.00 C ATOM 206 CG HIS A 77 -4.367 3.523 29.730 1.00 0.00 C ATOM 207 ND1 HIS A 77 -5.512 4.287 29.783 1.00 0.00 N ATOM 208 CD2 HIS A 77 -3.360 4.317 29.247 1.00 0.00 C ATOM 209 CE1 HIS A 77 -5.194 5.518 29.341 1.00 0.00 C ATOM 210 NE2 HIS A 77 -3.889 5.583 29.028 1.00 0.00 N ATOM 0 H HIS A 77 -1.870 0.071 30.433 1.00 0.00 H new ATOM 0 HA HIS A 77 -2.136 2.270 30.194 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -4.347 1.414 29.405 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -5.009 1.897 30.954 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -2.339 4.013 29.069 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -5.890 6.339 29.251 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -3.384 6.404 28.694 1.00 0.00 H new ATOM 218 N GLY A 78 -3.217 3.742 32.465 1.00 0.00 N ATOM 219 CA GLY A 78 -2.924 4.615 33.597 1.00 0.00 C ATOM 220 C GLY A 78 -2.839 6.070 33.173 1.00 0.00 C ATOM 221 O GLY A 78 -3.370 6.938 33.852 1.00 0.00 O ATOM 0 H GLY A 78 -3.982 4.081 31.881 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -3.699 4.501 34.355 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -1.982 4.313 34.056 1.00 0.00 H new ATOM 225 N GLY A 79 -2.161 6.322 32.055 1.00 0.00 N ATOM 226 CA GLY A 79 -1.933 7.672 31.561 1.00 0.00 C ATOM 227 C GLY A 79 -1.230 7.733 30.209 1.00 0.00 C ATOM 228 O GLY A 79 -1.142 8.822 29.656 1.00 0.00 O ATOM 0 H GLY A 79 -1.755 5.593 31.468 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -2.892 8.185 31.483 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -1.338 8.219 32.292 1.00 0.00 H new ATOM 232 N GLY A 80 -0.751 6.606 29.652 1.00 0.00 N ATOM 233 CA GLY A 80 -0.264 6.613 28.260 1.00 0.00 C ATOM 234 C GLY A 80 1.249 6.435 28.158 1.00 0.00 C ATOM 235 O GLY A 80 1.857 6.786 27.155 1.00 0.00 O ATOM 0 H GLY A 80 -0.691 5.705 30.126 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -0.757 5.815 27.704 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -0.547 7.553 27.786 1.00 0.00 H new ATOM 239 N TRP A 81 1.853 5.914 29.222 1.00 0.00 N ATOM 240 CA TRP A 81 3.285 5.918 29.490 1.00 0.00 C ATOM 241 C TRP A 81 3.796 4.471 29.449 1.00 0.00 C ATOM 242 O TRP A 81 3.374 3.709 28.588 1.00 0.00 O ATOM 243 CB TRP A 81 3.487 6.682 30.816 1.00 0.00 C ATOM 244 CG TRP A 81 2.461 6.469 31.875 1.00 0.00 C ATOM 245 CD1 TRP A 81 1.849 5.306 32.144 1.00 0.00 C ATOM 246 CD2 TRP A 81 1.868 7.454 32.769 1.00 0.00 C ATOM 247 NE1 TRP A 81 0.907 5.504 33.116 1.00 0.00 N ATOM 248 CE2 TRP A 81 0.881 6.807 33.563 1.00 0.00 C ATOM 249 CE3 TRP A 81 2.066 8.830 32.981 1.00 0.00 C ATOM 250 CZ2 TRP A 81 0.131 7.489 34.533 1.00 0.00 C ATOM 251 CZ3 TRP A 81 1.315 9.533 33.942 1.00 0.00 C ATOM 252 CH2 TRP A 81 0.351 8.864 34.717 1.00 0.00 C ATOM 0 H TRP A 81 1.325 5.452 29.962 1.00 0.00 H new ATOM 0 HA TRP A 81 3.884 6.438 28.742 1.00 0.00 H new ATOM 0 HB2 TRP A 81 4.459 6.405 31.224 1.00 0.00 H new ATOM 0 HB3 TRP A 81 3.528 7.748 30.592 1.00 0.00 H new ATOM 0 HD1 TRP A 81 2.066 4.361 31.668 1.00 0.00 H new ATOM 0 HE1 TRP A 81 0.293 4.770 33.470 1.00 0.00 H new ATOM 0 HE3 TRP A 81 2.806 9.356 32.397 1.00 0.00 H new ATOM 0 HZ2 TRP A 81 -0.603 6.966 35.128 1.00 0.00 H new ATOM 0 HZ3 TRP A 81 1.480 10.591 34.085 1.00 0.00 H new ATOM 0 HH2 TRP A 81 -0.221 9.408 35.454 1.00 0.00 H new ATOM 263 N GLY A 82 4.654 4.051 30.383 1.00 0.00 N ATOM 264 CA GLY A 82 5.252 2.708 30.374 1.00 0.00 C ATOM 265 C GLY A 82 4.319 1.577 30.832 1.00 0.00 C ATOM 266 O GLY A 82 4.754 0.440 30.968 1.00 0.00 O ATOM 0 H GLY A 82 4.955 4.630 31.167 1.00 0.00 H new ATOM 0 HA2 GLY A 82 5.597 2.487 29.364 1.00 0.00 H new ATOM 0 HA3 GLY A 82 6.132 2.715 31.017 1.00 0.00 H new ATOM 270 N GLN A 83 3.064 1.891 31.157 1.00 0.00 N ATOM 271 CA GLN A 83 2.078 1.004 31.745 1.00 0.00 C ATOM 272 C GLN A 83 1.088 0.399 30.736 1.00 0.00 C ATOM 273 O GLN A 83 0.691 -0.753 30.912 1.00 0.00 O ATOM 274 CB GLN A 83 1.327 1.840 32.767 1.00 0.00 C ATOM 275 CG GLN A 83 2.278 2.378 33.843 1.00 0.00 C ATOM 276 CD GLN A 83 1.564 2.980 35.037 1.00 0.00 C ATOM 277 OE1 GLN A 83 0.249 3.127 34.981 1.00 0.00 O flip ATOM 278 NE2 GLN A 83 2.202 3.361 36.006 1.00 0.00 N flip ATOM 0 H GLN A 83 2.694 2.829 31.005 1.00 0.00 H new ATOM 0 HA GLN A 83 2.590 0.146 32.179 1.00 0.00 H new ATOM 0 HB2 GLN A 83 0.830 2.671 32.267 1.00 0.00 H new ATOM 0 HB3 GLN A 83 0.548 1.237 33.234 1.00 0.00 H new ATOM 0 HG2 GLN A 83 2.922 1.568 34.186 1.00 0.00 H new ATOM 0 HG3 GLN A 83 2.926 3.134 33.399 1.00 0.00 H new ATOM 0 HE21 GLN A 83 3.214 3.239 36.030 1.00 0.00 H new ATOM 0 HE22 GLN A 83 1.723 3.801 36.791 1.00 0.00 H new ATOM 287 N PRO A 84 0.601 1.136 29.719 1.00 0.00 N ATOM 288 CA PRO A 84 0.005 0.507 28.547 1.00 0.00 C ATOM 289 C PRO A 84 1.056 -0.309 27.777 1.00 0.00 C ATOM 290 O PRO A 84 2.253 -0.060 27.884 1.00 0.00 O ATOM 291 CB PRO A 84 -0.579 1.653 27.710 1.00 0.00 C ATOM 292 CG PRO A 84 0.188 2.886 28.170 1.00 0.00 C ATOM 293 CD PRO A 84 0.541 2.586 29.613 1.00 0.00 C ATOM 0 HA PRO A 84 -0.777 -0.204 28.813 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -0.443 1.475 26.643 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -1.650 1.764 27.881 1.00 0.00 H new ATOM 0 HG2 PRO A 84 1.081 3.048 27.567 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -0.420 3.787 28.088 1.00 0.00 H new ATOM 0 HD2 PRO A 84 1.496 3.037 29.883 1.00 0.00 H new ATOM 0 HD3 PRO A 84 -0.208 2.996 30.291 1.00 0.00 H new TER 301 PRO A 84