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= -3.6! C(o=-3.6!,f=-3.7!) USER MOD Single : A 67 GLN : amide:sc= 0.485 K(o=0.48,f=-0.55) USER MOD Single : A 69 HIS : no HD1:sc= -0.59 X(o=-0.59,f=-0.14) USER MOD Single : A 75 GLN : amide:sc= -1.39 X(o=-1.4,f=-1.6) USER MOD Single : A 77 HIS : no HE2:sc= -3.51! C(o=-3.5!,f=-4.7!) USER MOD Single : A 83 GLN : amide:sc= -1.06 X(o=-1.1,f=-0.9) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 61 0.252 -1.834 38.113 1.00 0.00 N ATOM 2 CA HIS A 61 1.677 -1.615 37.910 1.00 0.00 C ATOM 3 C HIS A 61 2.541 -2.163 39.063 1.00 0.00 C ATOM 4 O HIS A 61 2.045 -2.809 39.983 1.00 0.00 O ATOM 5 CB HIS A 61 1.941 -0.155 37.506 1.00 0.00 C ATOM 6 CG HIS A 61 3.324 0.088 36.953 1.00 0.00 C ATOM 7 ND1 HIS A 61 4.098 1.200 37.191 1.00 0.00 N ATOM 8 CD2 HIS A 61 4.089 -0.809 36.258 1.00 0.00 C ATOM 9 CE1 HIS A 61 5.319 0.960 36.685 1.00 0.00 C ATOM 10 NE2 HIS A 61 5.365 -0.271 36.150 1.00 0.00 N ATOM 0 HA HIS A 61 2.011 -2.216 37.064 1.00 0.00 H new ATOM 0 HB2 HIS A 61 1.205 0.144 36.760 1.00 0.00 H new ATOM 0 HB3 HIS A 61 1.791 0.485 38.376 1.00 0.00 H new ATOM 0 HD1 HIS A 61 3.799 2.052 37.665 1.00 0.00 H new ATOM 0 HD2 HIS A 61 3.761 -1.760 35.866 1.00 0.00 H new ATOM 0 HE1 HIS A 61 6.144 1.656 36.705 1.00 0.00 H new ATOM 18 N GLY A 62 3.870 -2.090 38.924 1.00 0.00 N ATOM 19 CA GLY A 62 4.773 -2.987 39.634 1.00 0.00 C ATOM 20 C GLY A 62 6.045 -3.372 38.887 1.00 0.00 C ATOM 21 O GLY A 62 6.665 -4.345 39.301 1.00 0.00 O ATOM 0 H GLY A 62 4.340 -1.414 38.322 1.00 0.00 H new ATOM 0 HA2 GLY A 62 5.055 -2.518 40.576 1.00 0.00 H new ATOM 0 HA3 GLY A 62 4.229 -3.899 39.882 1.00 0.00 H new ATOM 25 N GLY A 63 6.411 -2.718 37.779 1.00 0.00 N ATOM 26 CA GLY A 63 7.664 -2.975 37.076 1.00 0.00 C ATOM 27 C GLY A 63 7.453 -2.957 35.571 1.00 0.00 C ATOM 28 O GLY A 63 7.865 -2.015 34.905 1.00 0.00 O ATOM 0 H GLY A 63 5.840 -1.992 37.346 1.00 0.00 H new ATOM 0 HA2 GLY A 63 8.402 -2.223 37.353 1.00 0.00 H new ATOM 0 HA3 GLY A 63 8.065 -3.942 37.380 1.00 0.00 H new ATOM 32 N GLY A 64 6.808 -3.996 35.035 1.00 0.00 N ATOM 33 CA GLY A 64 6.640 -4.138 33.588 1.00 0.00 C ATOM 34 C GLY A 64 6.122 -5.505 33.146 1.00 0.00 C ATOM 35 O GLY A 64 6.285 -5.866 31.986 1.00 0.00 O ATOM 0 H GLY A 64 6.394 -4.751 35.582 1.00 0.00 H new ATOM 0 HA2 GLY A 64 5.950 -3.370 33.237 1.00 0.00 H new ATOM 0 HA3 GLY A 64 7.598 -3.951 33.103 1.00 0.00 H new ATOM 39 N TRP A 65 5.549 -6.289 34.062 1.00 0.00 N ATOM 40 CA TRP A 65 5.178 -7.686 33.851 1.00 0.00 C ATOM 41 C TRP A 65 3.675 -7.828 34.099 1.00 0.00 C ATOM 42 O TRP A 65 2.917 -7.004 33.609 1.00 0.00 O ATOM 43 CB TRP A 65 6.092 -8.560 34.728 1.00 0.00 C ATOM 44 CG TRP A 65 6.518 -7.963 36.017 1.00 0.00 C ATOM 45 CD1 TRP A 65 5.717 -7.374 36.921 1.00 0.00 C ATOM 46 CD2 TRP A 65 7.879 -7.777 36.484 1.00 0.00 C ATOM 47 NE1 TRP A 65 6.501 -6.745 37.849 1.00 0.00 N ATOM 48 CE2 TRP A 65 7.845 -6.977 37.655 1.00 0.00 C ATOM 49 CE3 TRP A 65 9.135 -8.192 36.012 1.00 0.00 C ATOM 50 CZ2 TRP A 65 9.013 -6.576 38.320 1.00 0.00 C ATOM 51 CZ3 TRP A 65 10.318 -7.809 36.671 1.00 0.00 C ATOM 52 CH2 TRP A 65 10.259 -6.998 37.821 1.00 0.00 C ATOM 0 H TRP A 65 5.324 -5.957 35.000 1.00 0.00 H new ATOM 0 HA TRP A 65 5.335 -8.031 32.829 1.00 0.00 H new ATOM 0 HB2 TRP A 65 5.575 -9.497 34.937 1.00 0.00 H new ATOM 0 HB3 TRP A 65 6.984 -8.810 34.153 1.00 0.00 H new ATOM 0 HD1 TRP A 65 4.637 -7.394 36.916 1.00 0.00 H new ATOM 0 HE1 TRP A 65 6.130 -6.167 38.603 1.00 0.00 H new ATOM 0 HE3 TRP A 65 9.194 -8.814 35.131 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 8.957 -5.953 39.201 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 11.275 -8.138 36.293 1.00 0.00 H new ATOM 0 HH2 TRP A 65 11.170 -6.700 38.319 1.00 0.00 H new ATOM 63 N GLY A 66 3.230 -8.834 34.855 1.00 0.00 N ATOM 64 CA GLY A 66 1.803 -9.120 35.031 1.00 0.00 C ATOM 65 C GLY A 66 1.083 -8.206 36.029 1.00 0.00 C ATOM 66 O GLY A 66 -0.135 -8.286 36.152 1.00 0.00 O ATOM 0 H GLY A 66 3.845 -9.471 35.361 1.00 0.00 H new ATOM 0 HA2 GLY A 66 1.308 -9.039 34.063 1.00 0.00 H new ATOM 0 HA3 GLY A 66 1.692 -10.153 35.360 1.00 0.00 H new ATOM 70 N GLN A 67 1.827 -7.364 36.754 1.00 0.00 N ATOM 71 CA GLN A 67 1.341 -6.348 37.655 1.00 0.00 C ATOM 72 C GLN A 67 0.620 -5.240 36.866 1.00 0.00 C ATOM 73 O GLN A 67 -0.553 -4.966 37.126 1.00 0.00 O ATOM 74 CB GLN A 67 2.547 -5.828 38.470 1.00 0.00 C ATOM 75 CG GLN A 67 2.763 -6.552 39.803 1.00 0.00 C ATOM 76 CD GLN A 67 1.477 -6.486 40.614 1.00 0.00 C ATOM 77 OE1 GLN A 67 0.887 -7.501 40.942 1.00 0.00 O ATOM 78 NE2 GLN A 67 0.965 -5.288 40.790 1.00 0.00 N ATOM 0 H GLN A 67 2.846 -7.386 36.715 1.00 0.00 H new ATOM 0 HA GLN A 67 0.602 -6.748 38.349 1.00 0.00 H new ATOM 0 HB2 GLN A 67 3.449 -5.926 37.866 1.00 0.00 H new ATOM 0 HB3 GLN A 67 2.408 -4.765 38.665 1.00 0.00 H new ATOM 0 HG2 GLN A 67 3.045 -7.590 39.627 1.00 0.00 H new ATOM 0 HG3 GLN A 67 3.581 -6.089 40.355 1.00 0.00 H new ATOM 0 HE21 GLN A 67 1.490 -4.462 40.502 1.00 0.00 H new ATOM 0 HE22 GLN A 67 0.043 -5.185 41.214 1.00 0.00 H new ATOM 87 N PRO A 68 1.287 -4.554 35.919 1.00 0.00 N ATOM 88 CA PRO A 68 0.590 -3.790 34.898 1.00 0.00 C ATOM 89 C PRO A 68 -0.063 -4.754 33.894 1.00 0.00 C ATOM 90 O PRO A 68 0.195 -5.953 33.926 1.00 0.00 O ATOM 91 CB PRO A 68 1.664 -2.909 34.260 1.00 0.00 C ATOM 92 CG PRO A 68 2.923 -3.772 34.378 1.00 0.00 C ATOM 93 CD PRO A 68 2.722 -4.513 35.697 1.00 0.00 C ATOM 0 HA PRO A 68 -0.219 -3.174 35.291 1.00 0.00 H new ATOM 0 HB2 PRO A 68 1.430 -2.674 33.222 1.00 0.00 H new ATOM 0 HB3 PRO A 68 1.773 -1.960 34.785 1.00 0.00 H new ATOM 0 HG2 PRO A 68 3.017 -4.462 33.540 1.00 0.00 H new ATOM 0 HG3 PRO A 68 3.827 -3.164 34.393 1.00 0.00 H new ATOM 0 HD2 PRO A 68 3.138 -5.519 35.646 1.00 0.00 H new ATOM 0 HD3 PRO A 68 3.229 -3.999 36.514 1.00 0.00 H new ATOM 101 N HIS A 69 -0.874 -4.241 32.966 1.00 0.00 N ATOM 102 CA HIS A 69 -1.662 -4.993 31.991 1.00 0.00 C ATOM 103 C HIS A 69 -2.668 -5.953 32.632 1.00 0.00 C ATOM 104 O HIS A 69 -3.871 -5.707 32.544 1.00 0.00 O ATOM 105 CB HIS A 69 -0.781 -5.638 30.906 1.00 0.00 C ATOM 106 CG HIS A 69 -1.557 -6.281 29.778 1.00 0.00 C ATOM 107 ND1 HIS A 69 -1.017 -7.095 28.799 1.00 0.00 N ATOM 108 CD2 HIS A 69 -2.903 -6.189 29.535 1.00 0.00 C ATOM 109 CE1 HIS A 69 -2.020 -7.486 28.000 1.00 0.00 C ATOM 110 NE2 HIS A 69 -3.190 -6.965 28.416 1.00 0.00 N ATOM 0 H HIS A 69 -1.005 -3.234 32.871 1.00 0.00 H new ATOM 0 HA HIS A 69 -2.284 -4.265 31.470 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -0.121 -4.877 30.490 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -0.145 -6.392 31.371 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -3.615 -5.616 30.110 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -1.905 -8.130 27.141 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -4.107 -7.111 27.994 1.00 0.00 H new ATOM 118 N GLY A 70 -2.210 -7.040 33.244 1.00 0.00 N ATOM 119 CA GLY A 70 -2.969 -7.869 34.171 1.00 0.00 C ATOM 120 C GLY A 70 -4.268 -8.476 33.634 1.00 0.00 C ATOM 121 O GLY A 70 -5.060 -8.944 34.445 1.00 0.00 O ATOM 0 H GLY A 70 -1.259 -7.381 33.101 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -2.326 -8.682 34.508 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -3.210 -7.268 35.048 1.00 0.00 H new ATOM 125 N GLY A 71 -4.530 -8.444 32.322 1.00 0.00 N ATOM 126 CA GLY A 71 -5.723 -9.011 31.695 1.00 0.00 C ATOM 127 C GLY A 71 -6.525 -8.031 30.832 1.00 0.00 C ATOM 128 O GLY A 71 -7.395 -8.484 30.097 1.00 0.00 O ATOM 0 H GLY A 71 -3.897 -8.009 31.650 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -5.423 -9.857 31.076 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -6.375 -9.403 32.476 1.00 0.00 H new ATOM 132 N GLY A 72 -6.229 -6.722 30.859 1.00 0.00 N ATOM 133 CA GLY A 72 -6.658 -5.804 29.792 1.00 0.00 C ATOM 134 C GLY A 72 -7.561 -4.656 30.246 1.00 0.00 C ATOM 135 O GLY A 72 -8.203 -4.021 29.417 1.00 0.00 O ATOM 0 H GLY A 72 -5.696 -6.276 31.606 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -5.771 -5.382 29.319 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -7.183 -6.379 29.029 1.00 0.00 H new ATOM 139 N TRP A 73 -7.641 -4.401 31.551 1.00 0.00 N ATOM 140 CA TRP A 73 -8.701 -3.612 32.181 1.00 0.00 C ATOM 141 C TRP A 73 -8.141 -2.399 32.929 1.00 0.00 C ATOM 142 O TRP A 73 -7.861 -1.387 32.301 1.00 0.00 O ATOM 143 CB TRP A 73 -9.541 -4.562 33.053 1.00 0.00 C ATOM 144 CG TRP A 73 -8.814 -5.729 33.627 1.00 0.00 C ATOM 145 CD1 TRP A 73 -7.612 -5.695 34.236 1.00 0.00 C ATOM 146 CD2 TRP A 73 -9.175 -7.140 33.548 1.00 0.00 C ATOM 147 NE1 TRP A 73 -7.199 -6.972 34.483 1.00 0.00 N ATOM 148 CE2 TRP A 73 -8.160 -7.912 34.167 1.00 0.00 C ATOM 149 CE3 TRP A 73 -10.259 -7.826 32.978 1.00 0.00 C ATOM 150 CZ2 TRP A 73 -8.251 -9.308 34.277 1.00 0.00 C ATOM 151 CZ3 TRP A 73 -10.364 -9.226 33.069 1.00 0.00 C ATOM 152 CH2 TRP A 73 -9.366 -9.965 33.733 1.00 0.00 C ATOM 0 H TRP A 73 -6.952 -4.747 32.219 1.00 0.00 H new ATOM 0 HA TRP A 73 -9.356 -3.173 31.428 1.00 0.00 H new ATOM 0 HB2 TRP A 73 -9.971 -3.987 33.873 1.00 0.00 H new ATOM 0 HB3 TRP A 73 -10.372 -4.935 32.454 1.00 0.00 H new ATOM 0 HD1 TRP A 73 -7.063 -4.800 34.488 1.00 0.00 H new ATOM 0 HE1 TRP A 73 -6.281 -7.207 34.860 1.00 0.00 H new ATOM 0 HE3 TRP A 73 -11.026 -7.269 32.460 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 -7.474 -9.870 34.774 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -11.210 -9.734 32.630 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -9.458 -11.037 33.824 1.00 0.00 H new ATOM 163 N GLY A 74 -7.949 -2.490 34.253 1.00 0.00 N ATOM 164 CA GLY A 74 -7.459 -1.392 35.096 1.00 0.00 C ATOM 165 C GLY A 74 -6.023 -1.570 35.603 1.00 0.00 C ATOM 166 O GLY A 74 -5.525 -0.732 36.347 1.00 0.00 O ATOM 0 H GLY A 74 -8.134 -3.345 34.777 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -7.518 -0.462 34.530 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -8.123 -1.286 35.954 1.00 0.00 H new ATOM 170 N GLN A 75 -5.373 -2.683 35.261 1.00 0.00 N ATOM 171 CA GLN A 75 -3.950 -2.933 35.424 1.00 0.00 C ATOM 172 C GLN A 75 -3.108 -2.351 34.268 1.00 0.00 C ATOM 173 O GLN A 75 -1.985 -1.924 34.530 1.00 0.00 O ATOM 174 CB GLN A 75 -3.742 -4.449 35.570 1.00 0.00 C ATOM 175 CG GLN A 75 -4.137 -5.005 36.948 1.00 0.00 C ATOM 176 CD GLN A 75 -5.542 -4.600 37.389 1.00 0.00 C ATOM 177 OE1 GLN A 75 -6.537 -5.149 36.938 1.00 0.00 O ATOM 178 NE2 GLN A 75 -5.673 -3.530 38.155 1.00 0.00 N ATOM 0 H GLN A 75 -5.857 -3.476 34.840 1.00 0.00 H new ATOM 0 HA GLN A 75 -3.601 -2.421 36.321 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -4.323 -4.961 34.803 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -2.694 -4.681 35.383 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -4.072 -6.093 36.924 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -3.418 -4.659 37.690 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -4.845 -3.069 38.533 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -6.602 -3.166 38.368 1.00 0.00 H new ATOM 187 N PRO A 76 -3.561 -2.339 32.997 1.00 0.00 N ATOM 188 CA PRO A 76 -2.957 -1.514 31.959 1.00 0.00 C ATOM 189 C PRO A 76 -3.355 -0.047 32.195 1.00 0.00 C ATOM 190 O PRO A 76 -4.151 0.255 33.085 1.00 0.00 O ATOM 191 CB PRO A 76 -3.508 -2.064 30.636 1.00 0.00 C ATOM 192 CG PRO A 76 -4.792 -2.811 31.007 1.00 0.00 C ATOM 193 CD PRO A 76 -4.855 -2.772 32.522 1.00 0.00 C ATOM 0 HA PRO A 76 -1.867 -1.545 31.955 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -3.712 -1.258 29.931 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -2.790 -2.731 30.159 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -5.666 -2.334 30.565 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -4.770 -3.837 30.641 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -5.635 -2.088 32.856 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -5.101 -3.756 32.921 1.00 0.00 H new ATOM 201 N HIS A 77 -2.841 0.865 31.362 1.00 0.00 N ATOM 202 CA HIS A 77 -2.895 2.301 31.600 1.00 0.00 C ATOM 203 C HIS A 77 -2.122 2.670 32.877 1.00 0.00 C ATOM 204 O HIS A 77 -1.459 1.824 33.478 1.00 0.00 O ATOM 205 CB HIS A 77 -4.332 2.851 31.470 1.00 0.00 C ATOM 206 CG HIS A 77 -4.393 4.356 31.429 1.00 0.00 C ATOM 207 ND1 HIS A 77 -5.226 5.147 32.187 1.00 0.00 N ATOM 208 CD2 HIS A 77 -3.496 5.176 30.798 1.00 0.00 C ATOM 209 CE1 HIS A 77 -4.833 6.420 32.027 1.00 0.00 C ATOM 210 NE2 HIS A 77 -3.757 6.471 31.227 1.00 0.00 N ATOM 0 H HIS A 77 -2.370 0.616 30.492 1.00 0.00 H new ATOM 0 HA HIS A 77 -2.364 2.830 30.809 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -4.786 2.451 30.563 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -4.928 2.493 32.309 1.00 0.00 H new ATOM 0 HD1 HIS A 77 -6.002 4.824 32.766 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -2.730 4.873 30.099 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -5.312 7.277 32.476 1.00 0.00 H new ATOM 218 N GLY A 78 -2.036 3.969 33.181 1.00 0.00 N ATOM 219 CA GLY A 78 -0.988 4.524 34.028 1.00 0.00 C ATOM 220 C GLY A 78 -0.509 5.920 33.638 1.00 0.00 C ATOM 221 O GLY A 78 0.485 6.360 34.205 1.00 0.00 O ATOM 0 H GLY A 78 -2.699 4.666 32.841 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -1.352 4.556 35.055 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -0.134 3.847 34.013 1.00 0.00 H new ATOM 225 N GLY A 79 -1.101 6.588 32.641 1.00 0.00 N ATOM 226 CA GLY A 79 -0.775 7.966 32.289 1.00 0.00 C ATOM 227 C GLY A 79 -0.831 8.177 30.784 1.00 0.00 C ATOM 228 O GLY A 79 -1.737 8.839 30.295 1.00 0.00 O ATOM 0 H GLY A 79 -1.827 6.179 32.053 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -1.473 8.644 32.780 1.00 0.00 H new ATOM 0 HA3 GLY A 79 0.221 8.212 32.657 1.00 0.00 H new ATOM 232 N GLY A 80 0.129 7.622 30.038 1.00 0.00 N ATOM 233 CA GLY A 80 0.233 7.920 28.608 1.00 0.00 C ATOM 234 C GLY A 80 1.482 7.358 27.929 1.00 0.00 C ATOM 235 O GLY A 80 1.890 7.871 26.894 1.00 0.00 O ATOM 0 H GLY A 80 0.833 6.975 30.393 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -0.648 7.524 28.103 1.00 0.00 H new ATOM 0 HA3 GLY A 80 0.218 9.002 28.474 1.00 0.00 H new ATOM 239 N TRP A 81 2.131 6.353 28.517 1.00 0.00 N ATOM 240 CA TRP A 81 3.454 5.879 28.116 1.00 0.00 C ATOM 241 C TRP A 81 3.409 4.358 28.011 1.00 0.00 C ATOM 242 O TRP A 81 2.417 3.810 27.555 1.00 0.00 O ATOM 243 CB TRP A 81 4.467 6.440 29.129 1.00 0.00 C ATOM 244 CG TRP A 81 3.933 6.652 30.496 1.00 0.00 C ATOM 245 CD1 TRP A 81 3.385 5.722 31.296 1.00 0.00 C ATOM 246 CD2 TRP A 81 3.734 7.927 31.145 1.00 0.00 C ATOM 247 NE1 TRP A 81 2.740 6.363 32.326 1.00 0.00 N ATOM 248 CE2 TRP A 81 2.994 7.721 32.336 1.00 0.00 C ATOM 249 CE3 TRP A 81 4.094 9.236 30.797 1.00 0.00 C ATOM 250 CZ2 TRP A 81 2.642 8.792 33.171 1.00 0.00 C ATOM 251 CZ3 TRP A 81 3.721 10.326 31.605 1.00 0.00 C ATOM 252 CH2 TRP A 81 3.004 10.101 32.797 1.00 0.00 C ATOM 0 H TRP A 81 1.741 5.834 29.304 1.00 0.00 H new ATOM 0 HA TRP A 81 3.768 6.230 27.133 1.00 0.00 H new ATOM 0 HB2 TRP A 81 5.315 5.758 29.188 1.00 0.00 H new ATOM 0 HB3 TRP A 81 4.847 7.389 28.752 1.00 0.00 H new ATOM 0 HD1 TRP A 81 3.442 4.653 31.154 1.00 0.00 H new ATOM 0 HE1 TRP A 81 2.143 5.891 33.005 1.00 0.00 H new ATOM 0 HE3 TRP A 81 4.665 9.410 29.897 1.00 0.00 H new ATOM 0 HZ2 TRP A 81 2.101 8.615 34.089 1.00 0.00 H new ATOM 0 HZ3 TRP A 81 3.983 11.332 31.312 1.00 0.00 H new ATOM 0 HH2 TRP A 81 2.731 10.935 33.426 1.00 0.00 H new ATOM 263 N GLY A 82 4.443 3.658 28.470 1.00 0.00 N ATOM 264 CA GLY A 82 4.538 2.197 28.366 1.00 0.00 C ATOM 265 C GLY A 82 3.562 1.425 29.264 1.00 0.00 C ATOM 266 O GLY A 82 3.611 0.204 29.328 1.00 0.00 O ATOM 0 H GLY A 82 5.246 4.088 28.929 1.00 0.00 H new ATOM 0 HA2 GLY A 82 4.363 1.908 27.330 1.00 0.00 H new ATOM 0 HA3 GLY A 82 5.555 1.894 28.614 1.00 0.00 H new ATOM 270 N GLN A 83 2.720 2.122 30.026 1.00 0.00 N ATOM 271 CA GLN A 83 1.719 1.602 30.922 1.00 0.00 C ATOM 272 C GLN A 83 0.430 1.240 30.160 1.00 0.00 C ATOM 273 O GLN A 83 -0.041 0.110 30.295 1.00 0.00 O ATOM 274 CB GLN A 83 1.496 2.688 31.986 1.00 0.00 C ATOM 275 CG GLN A 83 2.455 2.578 33.179 1.00 0.00 C ATOM 276 CD GLN A 83 1.761 1.832 34.302 1.00 0.00 C ATOM 277 OE1 GLN A 83 1.626 2.339 35.404 1.00 0.00 O ATOM 278 NE2 GLN A 83 1.197 0.686 33.972 1.00 0.00 N ATOM 0 H GLN A 83 2.731 3.142 30.024 1.00 0.00 H new ATOM 0 HA GLN A 83 2.039 0.674 31.395 1.00 0.00 H new ATOM 0 HB2 GLN A 83 1.613 3.668 31.524 1.00 0.00 H new ATOM 0 HB3 GLN A 83 0.470 2.627 32.348 1.00 0.00 H new ATOM 0 HG2 GLN A 83 3.364 2.054 32.884 1.00 0.00 H new ATOM 0 HG3 GLN A 83 2.754 3.571 33.515 1.00 0.00 H new ATOM 0 HE21 GLN A 83 1.337 0.299 33.039 1.00 0.00 H new ATOM 0 HE22 GLN A 83 0.621 0.187 34.650 1.00 0.00 H new ATOM 287 N PRO A 84 -0.201 2.161 29.406 1.00 0.00 N ATOM 288 CA PRO A 84 -1.230 1.794 28.444 1.00 0.00 C ATOM 289 C PRO A 84 -0.618 0.979 27.302 1.00 0.00 C ATOM 290 O PRO A 84 0.335 1.408 26.661 1.00 0.00 O ATOM 291 CB PRO A 84 -1.856 3.110 27.978 1.00 0.00 C ATOM 292 CG PRO A 84 -0.791 4.171 28.268 1.00 0.00 C ATOM 293 CD PRO A 84 -0.055 3.608 29.471 1.00 0.00 C ATOM 0 HA PRO A 84 -2.000 1.154 28.874 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -2.103 3.077 26.917 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -2.781 3.320 28.515 1.00 0.00 H new ATOM 0 HG2 PRO A 84 -0.123 4.313 27.418 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -1.238 5.140 28.488 1.00 0.00 H new ATOM 0 HD2 PRO A 84 0.997 3.893 29.450 1.00 0.00 H new ATOM 0 HD3 PRO A 84 -0.473 3.999 30.399 1.00 0.00 H new TER 301 PRO A 84