USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 201 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 59 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 61 HIS : no HD1:sc= -0.8 K(o=-0.8,f=-0.13) USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 69 HIS : no HD1:sc= -1.34 K(o=-1.3,f=-0.4) USER MOD Single : A 75 GLN : amide:sc= -0.208 X(o=-0.21,f=0) USER MOD Single : A 77 HIS : no HD1:sc= -0.435 X(o=-0.43,f=-0.014) USER MOD Single : A 83 GLN : amide:sc= -0.0697 K(o=-0.07,f=-1.9!) USER MOD Single : A 85 HIS : no HD1:sc= -0.984 K(o=-0.98,f=-0.25) USER MOD Single : A 91 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 57 8.689 3.153 -12.138 1.00 0.00 N ATOM 2 CA TRP A 57 9.972 2.684 -11.552 1.00 0.00 C ATOM 3 C TRP A 57 10.675 1.699 -12.481 1.00 0.00 C ATOM 4 O TRP A 57 10.028 0.968 -13.232 1.00 0.00 O ATOM 5 CB TRP A 57 9.680 2.021 -10.205 1.00 0.00 C ATOM 6 CG TRP A 57 10.883 1.922 -9.318 1.00 0.00 C ATOM 7 CD1 TRP A 57 11.345 0.803 -8.686 1.00 0.00 C ATOM 8 CD2 TRP A 57 11.777 2.982 -8.963 1.00 0.00 C ATOM 9 NE1 TRP A 57 12.472 1.104 -7.960 1.00 0.00 N ATOM 10 CE2 TRP A 57 12.758 2.435 -8.115 1.00 0.00 C ATOM 11 CE3 TRP A 57 11.845 4.342 -9.282 1.00 0.00 C ATOM 12 CZ2 TRP A 57 13.793 3.200 -7.582 1.00 0.00 C ATOM 13 CZ3 TRP A 57 12.873 5.100 -8.752 1.00 0.00 C ATOM 14 CH2 TRP A 57 13.834 4.527 -7.910 1.00 0.00 C ATOM 0 HA TRP A 57 10.635 3.538 -11.415 1.00 0.00 H new ATOM 0 HB2 TRP A 57 8.904 2.587 -9.690 1.00 0.00 H new ATOM 0 HB3 TRP A 57 9.283 1.021 -10.379 1.00 0.00 H new ATOM 0 HD1 TRP A 57 10.891 -0.175 -8.748 1.00 0.00 H new ATOM 0 HE1 TRP A 57 13.009 0.444 -7.397 1.00 0.00 H new ATOM 0 HE3 TRP A 57 11.108 4.792 -9.931 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 14.536 2.761 -6.933 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 12.936 6.151 -8.991 1.00 0.00 H new ATOM 0 HH2 TRP A 57 14.624 5.146 -7.511 1.00 0.00 H new ATOM 25 N GLY A 58 12.002 1.686 -12.426 1.00 0.00 N ATOM 26 CA GLY A 58 12.771 0.788 -13.267 1.00 0.00 C ATOM 27 C GLY A 58 13.325 -0.396 -12.499 1.00 0.00 C ATOM 28 O GLY A 58 13.250 -1.534 -12.961 1.00 0.00 O ATOM 0 H GLY A 58 12.559 2.282 -11.814 1.00 0.00 H new ATOM 0 HA2 GLY A 58 12.140 0.427 -14.079 1.00 0.00 H new ATOM 0 HA3 GLY A 58 13.594 1.338 -13.723 1.00 0.00 H new ATOM 32 N GLN A 59 13.882 -0.127 -11.323 1.00 0.00 N ATOM 33 CA GLN A 59 14.451 -1.178 -10.489 1.00 0.00 C ATOM 34 C GLN A 59 14.791 -0.646 -9.098 1.00 0.00 C ATOM 35 O GLN A 59 15.035 0.548 -8.923 1.00 0.00 O ATOM 36 CB GLN A 59 15.706 -1.759 -11.147 1.00 0.00 C ATOM 37 CG GLN A 59 16.861 -0.775 -11.230 1.00 0.00 C ATOM 38 CD GLN A 59 17.911 -1.192 -12.241 1.00 0.00 C ATOM 39 OE1 GLN A 59 18.042 -2.372 -12.567 1.00 0.00 O ATOM 40 NE2 GLN A 59 18.666 -0.223 -12.745 1.00 0.00 N ATOM 0 H GLN A 59 13.951 0.810 -10.926 1.00 0.00 H new ATOM 0 HA GLN A 59 13.706 -1.967 -10.385 1.00 0.00 H new ATOM 0 HB2 GLN A 59 16.027 -2.637 -10.586 1.00 0.00 H new ATOM 0 HB3 GLN A 59 15.455 -2.098 -12.152 1.00 0.00 H new ATOM 0 HG2 GLN A 59 16.476 0.209 -11.496 1.00 0.00 H new ATOM 0 HG3 GLN A 59 17.325 -0.681 -10.248 1.00 0.00 H new ATOM 0 HE21 GLN A 59 18.523 0.742 -12.447 1.00 0.00 H new ATOM 0 HE22 GLN A 59 19.388 -0.444 -13.430 1.00 0.00 H new ATOM 49 N PRO A 60 14.813 -1.530 -8.086 1.00 0.00 N ATOM 50 CA PRO A 60 15.126 -1.143 -6.706 1.00 0.00 C ATOM 51 C PRO A 60 16.578 -0.710 -6.543 1.00 0.00 C ATOM 52 O PRO A 60 17.448 -1.115 -7.313 1.00 0.00 O ATOM 53 CB PRO A 60 14.855 -2.418 -5.904 1.00 0.00 C ATOM 54 CG PRO A 60 15.003 -3.526 -6.888 1.00 0.00 C ATOM 55 CD PRO A 60 14.535 -2.974 -8.206 1.00 0.00 C ATOM 0 HA PRO A 60 14.534 -0.288 -6.380 1.00 0.00 H new ATOM 0 HB2 PRO A 60 15.560 -2.524 -5.080 1.00 0.00 H new ATOM 0 HB3 PRO A 60 13.856 -2.407 -5.469 1.00 0.00 H new ATOM 0 HG2 PRO A 60 16.040 -3.857 -6.950 1.00 0.00 H new ATOM 0 HG3 PRO A 60 14.409 -4.391 -6.594 1.00 0.00 H new ATOM 0 HD2 PRO A 60 15.073 -3.419 -9.043 1.00 0.00 H new ATOM 0 HD3 PRO A 60 13.475 -3.168 -8.370 1.00 0.00 H new ATOM 63 N HIS A 61 16.833 0.117 -5.534 1.00 0.00 N ATOM 64 CA HIS A 61 18.182 0.606 -5.269 1.00 0.00 C ATOM 65 C HIS A 61 18.801 -0.122 -4.080 1.00 0.00 C ATOM 66 O HIS A 61 20.014 -0.316 -4.021 1.00 0.00 O ATOM 67 CB HIS A 61 18.158 2.112 -5.002 1.00 0.00 C ATOM 68 CG HIS A 61 19.517 2.706 -4.802 1.00 0.00 C ATOM 69 ND1 HIS A 61 19.721 3.950 -4.243 1.00 0.00 N ATOM 70 CD2 HIS A 61 20.748 2.219 -5.086 1.00 0.00 C ATOM 71 CE1 HIS A 61 21.017 4.203 -4.194 1.00 0.00 C ATOM 72 NE2 HIS A 61 21.661 3.168 -4.699 1.00 0.00 N ATOM 0 H HIS A 61 16.124 0.462 -4.887 1.00 0.00 H new ATOM 0 HA HIS A 61 18.792 0.409 -6.151 1.00 0.00 H new ATOM 0 HB2 HIS A 61 17.671 2.613 -5.838 1.00 0.00 H new ATOM 0 HB3 HIS A 61 17.552 2.306 -4.117 1.00 0.00 H new ATOM 0 HD2 HIS A 61 20.970 1.262 -5.534 1.00 0.00 H new ATOM 0 HE1 HIS A 61 21.471 5.103 -3.807 1.00 0.00 H new ATOM 0 HE2 HIS A 61 22.674 3.086 -4.788 1.00 0.00 H new ATOM 81 N GLY A 62 17.957 -0.524 -3.134 1.00 0.00 N ATOM 82 CA GLY A 62 18.440 -1.227 -1.959 1.00 0.00 C ATOM 83 C GLY A 62 17.766 -2.572 -1.772 1.00 0.00 C ATOM 84 O GLY A 62 18.424 -3.564 -1.458 1.00 0.00 O ATOM 0 H GLY A 62 16.948 -0.376 -3.160 1.00 0.00 H new ATOM 0 HA2 GLY A 62 19.517 -1.372 -2.043 1.00 0.00 H new ATOM 0 HA3 GLY A 62 18.269 -0.612 -1.075 1.00 0.00 H new ATOM 88 N GLY A 63 16.452 -2.605 -1.963 1.00 0.00 N ATOM 89 CA GLY A 63 15.711 -3.844 -1.809 1.00 0.00 C ATOM 90 C GLY A 63 14.239 -3.684 -2.133 1.00 0.00 C ATOM 91 O GLY A 63 13.447 -3.285 -1.278 1.00 0.00 O ATOM 0 H GLY A 63 15.886 -1.797 -2.222 1.00 0.00 H new ATOM 0 HA2 GLY A 63 16.142 -4.605 -2.460 1.00 0.00 H new ATOM 0 HA3 GLY A 63 15.818 -4.202 -0.785 1.00 0.00 H new ATOM 95 N GLY A 64 13.871 -3.994 -3.371 1.00 0.00 N ATOM 96 CA GLY A 64 12.485 -3.878 -3.785 1.00 0.00 C ATOM 97 C GLY A 64 11.975 -2.452 -3.708 1.00 0.00 C ATOM 98 O GLY A 64 12.752 -1.517 -3.510 1.00 0.00 O ATOM 0 H GLY A 64 14.508 -4.324 -4.096 1.00 0.00 H new ATOM 0 HA2 GLY A 64 12.382 -4.243 -4.807 1.00 0.00 H new ATOM 0 HA3 GLY A 64 11.866 -4.517 -3.155 1.00 0.00 H new ATOM 102 N TRP A 65 10.668 -2.286 -3.874 1.00 0.00 N ATOM 103 CA TRP A 65 10.051 -0.965 -3.833 1.00 0.00 C ATOM 104 C TRP A 65 8.633 -1.048 -3.279 1.00 0.00 C ATOM 105 O TRP A 65 8.381 -0.692 -2.127 1.00 0.00 O ATOM 106 CB TRP A 65 10.032 -0.335 -5.232 1.00 0.00 C ATOM 107 CG TRP A 65 10.025 -1.342 -6.345 1.00 0.00 C ATOM 108 CD1 TRP A 65 11.026 -2.213 -6.667 1.00 0.00 C ATOM 109 CD2 TRP A 65 8.969 -1.581 -7.283 1.00 0.00 C ATOM 110 NE1 TRP A 65 10.655 -2.983 -7.741 1.00 0.00 N ATOM 111 CE2 TRP A 65 9.398 -2.613 -8.139 1.00 0.00 C ATOM 112 CE3 TRP A 65 7.703 -1.025 -7.480 1.00 0.00 C ATOM 113 CZ2 TRP A 65 8.604 -3.099 -9.175 1.00 0.00 C ATOM 114 CZ3 TRP A 65 6.916 -1.507 -8.509 1.00 0.00 C ATOM 115 CH2 TRP A 65 7.369 -2.535 -9.345 1.00 0.00 C ATOM 0 H TRP A 65 10.014 -3.051 -4.039 1.00 0.00 H new ATOM 0 HA TRP A 65 10.646 -0.335 -3.172 1.00 0.00 H new ATOM 0 HB2 TRP A 65 9.151 0.301 -5.323 1.00 0.00 H new ATOM 0 HB3 TRP A 65 10.904 0.310 -5.343 1.00 0.00 H new ATOM 0 HD1 TRP A 65 11.972 -2.286 -6.152 1.00 0.00 H new ATOM 0 HE1 TRP A 65 11.223 -3.712 -8.172 1.00 0.00 H new ATOM 0 HE3 TRP A 65 7.345 -0.232 -6.840 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 8.951 -3.892 -9.821 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 5.936 -1.084 -8.671 1.00 0.00 H new ATOM 0 HH2 TRP A 65 6.730 -2.890 -10.140 1.00 0.00 H new ATOM 126 N GLY A 66 7.713 -1.521 -4.109 1.00 0.00 N ATOM 127 CA GLY A 66 6.330 -1.648 -3.693 1.00 0.00 C ATOM 128 C GLY A 66 5.924 -3.091 -3.463 1.00 0.00 C ATOM 129 O GLY A 66 4.959 -3.365 -2.749 1.00 0.00 O ATOM 0 H GLY A 66 7.901 -1.820 -5.066 1.00 0.00 H new ATOM 0 HA2 GLY A 66 6.176 -1.080 -2.776 1.00 0.00 H new ATOM 0 HA3 GLY A 66 5.683 -1.208 -4.453 1.00 0.00 H new ATOM 133 N GLN A 67 6.662 -4.017 -4.069 1.00 0.00 N ATOM 134 CA GLN A 67 6.372 -5.439 -3.925 1.00 0.00 C ATOM 135 C GLN A 67 6.457 -5.867 -2.461 1.00 0.00 C ATOM 136 O GLN A 67 7.162 -5.248 -1.665 1.00 0.00 O ATOM 137 CB GLN A 67 7.345 -6.267 -4.768 1.00 0.00 C ATOM 138 CG GLN A 67 8.783 -6.201 -4.282 1.00 0.00 C ATOM 139 CD GLN A 67 9.769 -6.740 -5.300 1.00 0.00 C ATOM 140 OE1 GLN A 67 10.047 -6.097 -6.313 1.00 0.00 O ATOM 141 NE2 GLN A 67 10.301 -7.927 -5.037 1.00 0.00 N ATOM 0 H GLN A 67 7.464 -3.808 -4.663 1.00 0.00 H new ATOM 0 HA GLN A 67 5.356 -5.615 -4.278 1.00 0.00 H new ATOM 0 HB2 GLN A 67 7.018 -7.307 -4.768 1.00 0.00 H new ATOM 0 HB3 GLN A 67 7.303 -5.920 -5.800 1.00 0.00 H new ATOM 0 HG2 GLN A 67 9.036 -5.167 -4.049 1.00 0.00 H new ATOM 0 HG3 GLN A 67 8.876 -6.769 -3.356 1.00 0.00 H new ATOM 0 HE21 GLN A 67 10.042 -8.425 -4.185 1.00 0.00 H new ATOM 0 HE22 GLN A 67 10.969 -8.342 -5.687 1.00 0.00 H new ATOM 150 N PRO A 68 5.736 -6.937 -2.087 1.00 0.00 N ATOM 151 CA PRO A 68 5.734 -7.446 -0.712 1.00 0.00 C ATOM 152 C PRO A 68 7.079 -8.045 -0.316 1.00 0.00 C ATOM 153 O PRO A 68 7.821 -8.544 -1.163 1.00 0.00 O ATOM 154 CB PRO A 68 4.652 -8.528 -0.728 1.00 0.00 C ATOM 155 CG PRO A 68 4.562 -8.956 -2.151 1.00 0.00 C ATOM 156 CD PRO A 68 4.868 -7.735 -2.972 1.00 0.00 C ATOM 0 HA PRO A 68 5.548 -6.653 0.013 1.00 0.00 H new ATOM 0 HB2 PRO A 68 4.918 -9.363 -0.080 1.00 0.00 H new ATOM 0 HB3 PRO A 68 3.698 -8.139 -0.371 1.00 0.00 H new ATOM 0 HG2 PRO A 68 5.271 -9.756 -2.363 1.00 0.00 H new ATOM 0 HG3 PRO A 68 3.568 -9.341 -2.380 1.00 0.00 H new ATOM 0 HD2 PRO A 68 5.372 -7.993 -3.903 1.00 0.00 H new ATOM 0 HD3 PRO A 68 3.961 -7.193 -3.240 1.00 0.00 H new ATOM 164 N HIS A 69 7.385 -7.996 0.976 1.00 0.00 N ATOM 165 CA HIS A 69 8.640 -8.536 1.485 1.00 0.00 C ATOM 166 C HIS A 69 8.444 -9.950 2.022 1.00 0.00 C ATOM 167 O HIS A 69 9.355 -10.776 1.972 1.00 0.00 O ATOM 168 CB HIS A 69 9.199 -7.633 2.586 1.00 0.00 C ATOM 169 CG HIS A 69 8.210 -7.323 3.665 1.00 0.00 C ATOM 170 ND1 HIS A 69 7.726 -6.053 3.902 1.00 0.00 N ATOM 171 CD2 HIS A 69 7.613 -8.126 4.578 1.00 0.00 C ATOM 172 CE1 HIS A 69 6.874 -6.089 4.912 1.00 0.00 C ATOM 173 NE2 HIS A 69 6.788 -7.335 5.339 1.00 0.00 N ATOM 0 H HIS A 69 6.781 -7.588 1.690 1.00 0.00 H new ATOM 0 HA HIS A 69 9.352 -8.574 0.660 1.00 0.00 H new ATOM 0 HB2 HIS A 69 10.071 -8.113 3.031 1.00 0.00 H new ATOM 0 HB3 HIS A 69 9.542 -6.700 2.140 1.00 0.00 H new ATOM 0 HD2 HIS A 69 7.759 -9.191 4.687 1.00 0.00 H new ATOM 0 HE1 HIS A 69 6.339 -5.243 5.318 1.00 0.00 H new ATOM 0 HE2 HIS A 69 6.203 -7.658 6.110 1.00 0.00 H new ATOM 182 N GLY A 70 7.248 -10.222 2.537 1.00 0.00 N ATOM 183 CA GLY A 70 6.954 -11.536 3.075 1.00 0.00 C ATOM 184 C GLY A 70 5.476 -11.870 3.015 1.00 0.00 C ATOM 185 O GLY A 70 4.975 -12.647 3.828 1.00 0.00 O ATOM 0 H GLY A 70 6.478 -9.555 2.591 1.00 0.00 H new ATOM 0 HA2 GLY A 70 7.516 -12.287 2.519 1.00 0.00 H new ATOM 0 HA3 GLY A 70 7.293 -11.586 4.110 1.00 0.00 H new ATOM 189 N GLY A 71 4.777 -11.282 2.050 1.00 0.00 N ATOM 190 CA GLY A 71 3.356 -11.534 1.905 1.00 0.00 C ATOM 191 C GLY A 71 2.693 -10.579 0.931 1.00 0.00 C ATOM 192 O GLY A 71 2.807 -10.741 -0.284 1.00 0.00 O ATOM 0 H GLY A 71 5.170 -10.635 1.366 1.00 0.00 H new ATOM 0 HA2 GLY A 71 3.205 -12.558 1.564 1.00 0.00 H new ATOM 0 HA3 GLY A 71 2.874 -11.448 2.879 1.00 0.00 H new ATOM 196 N GLY A 72 1.995 -9.581 1.466 1.00 0.00 N ATOM 197 CA GLY A 72 1.321 -8.611 0.623 1.00 0.00 C ATOM 198 C GLY A 72 1.597 -7.183 1.046 1.00 0.00 C ATOM 199 O GLY A 72 2.591 -6.906 1.718 1.00 0.00 O ATOM 0 H GLY A 72 1.885 -9.427 2.468 1.00 0.00 H new ATOM 0 HA2 GLY A 72 1.640 -8.749 -0.410 1.00 0.00 H new ATOM 0 HA3 GLY A 72 0.247 -8.794 0.652 1.00 0.00 H new ATOM 203 N TRP A 73 0.720 -6.271 0.641 1.00 0.00 N ATOM 204 CA TRP A 73 0.873 -4.858 0.971 1.00 0.00 C ATOM 205 C TRP A 73 -0.488 -4.192 1.143 1.00 0.00 C ATOM 206 O TRP A 73 -0.936 -3.947 2.263 1.00 0.00 O ATOM 207 CB TRP A 73 1.676 -4.137 -0.120 1.00 0.00 C ATOM 208 CG TRP A 73 1.583 -4.791 -1.466 1.00 0.00 C ATOM 209 CD1 TRP A 73 2.057 -6.023 -1.811 1.00 0.00 C ATOM 210 CD2 TRP A 73 0.978 -4.249 -2.646 1.00 0.00 C ATOM 211 NE1 TRP A 73 1.781 -6.285 -3.130 1.00 0.00 N ATOM 212 CE2 TRP A 73 1.120 -5.210 -3.666 1.00 0.00 C ATOM 213 CE3 TRP A 73 0.328 -3.047 -2.940 1.00 0.00 C ATOM 214 CZ2 TRP A 73 0.637 -5.004 -4.956 1.00 0.00 C ATOM 215 CZ3 TRP A 73 -0.150 -2.844 -4.221 1.00 0.00 C ATOM 216 CH2 TRP A 73 0.005 -3.818 -5.215 1.00 0.00 C ATOM 0 H TRP A 73 -0.106 -6.485 0.082 1.00 0.00 H new ATOM 0 HA TRP A 73 1.415 -4.787 1.914 1.00 0.00 H new ATOM 0 HB2 TRP A 73 1.323 -3.109 -0.200 1.00 0.00 H new ATOM 0 HB3 TRP A 73 2.723 -4.092 0.181 1.00 0.00 H new ATOM 0 HD1 TRP A 73 2.575 -6.695 -1.143 1.00 0.00 H new ATOM 0 HE1 TRP A 73 2.027 -7.140 -3.630 1.00 0.00 H new ATOM 0 HE3 TRP A 73 0.201 -2.290 -2.180 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 0.757 -5.753 -5.724 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -0.652 -1.918 -4.459 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -0.382 -3.630 -6.206 1.00 0.00 H new ATOM 227 N GLY A 74 -1.139 -3.906 0.023 1.00 0.00 N ATOM 228 CA GLY A 74 -2.444 -3.274 0.063 1.00 0.00 C ATOM 229 C GLY A 74 -3.565 -4.233 -0.294 1.00 0.00 C ATOM 230 O GLY A 74 -4.722 -4.001 0.055 1.00 0.00 O ATOM 0 H GLY A 74 -0.786 -4.101 -0.914 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -2.619 -2.871 1.061 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -2.457 -2.431 -0.628 1.00 0.00 H new ATOM 234 N GLN A 75 -3.220 -5.313 -0.991 1.00 0.00 N ATOM 235 CA GLN A 75 -4.209 -6.308 -1.392 1.00 0.00 C ATOM 236 C GLN A 75 -4.898 -6.915 -0.171 1.00 0.00 C ATOM 237 O GLN A 75 -4.328 -6.948 0.920 1.00 0.00 O ATOM 238 CB GLN A 75 -3.545 -7.410 -2.220 1.00 0.00 C ATOM 239 CG GLN A 75 -2.555 -8.253 -1.433 1.00 0.00 C ATOM 240 CD GLN A 75 -1.641 -9.067 -2.328 1.00 0.00 C ATOM 241 OE1 GLN A 75 -1.568 -10.290 -2.212 1.00 0.00 O ATOM 242 NE2 GLN A 75 -0.936 -8.389 -3.227 1.00 0.00 N ATOM 0 H GLN A 75 -2.267 -5.520 -1.288 1.00 0.00 H new ATOM 0 HA GLN A 75 -4.964 -5.810 -2.001 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -4.318 -8.061 -2.629 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -3.030 -6.956 -3.066 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -1.952 -7.602 -0.800 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -3.101 -8.925 -0.771 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -1.028 -7.375 -3.288 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -0.303 -8.882 -3.856 1.00 0.00 H new ATOM 251 N PRO A 76 -6.138 -7.405 -0.341 1.00 0.00 N ATOM 252 CA PRO A 76 -6.901 -8.013 0.753 1.00 0.00 C ATOM 253 C PRO A 76 -6.272 -9.309 1.249 1.00 0.00 C ATOM 254 O PRO A 76 -5.569 -9.994 0.505 1.00 0.00 O ATOM 255 CB PRO A 76 -8.271 -8.290 0.128 1.00 0.00 C ATOM 256 CG PRO A 76 -8.021 -8.356 -1.338 1.00 0.00 C ATOM 257 CD PRO A 76 -6.889 -7.406 -1.609 1.00 0.00 C ATOM 0 HA PRO A 76 -6.942 -7.363 1.627 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -8.692 -9.225 0.499 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -8.983 -7.501 0.372 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -7.761 -9.369 -1.644 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -8.911 -8.072 -1.899 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -6.272 -7.743 -2.442 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -7.252 -6.410 -1.863 1.00 0.00 H new ATOM 265 N HIS A 77 -6.532 -9.642 2.509 1.00 0.00 N ATOM 266 CA HIS A 77 -5.991 -10.859 3.105 1.00 0.00 C ATOM 267 C HIS A 77 -7.095 -11.886 3.337 1.00 0.00 C ATOM 268 O HIS A 77 -6.850 -13.093 3.303 1.00 0.00 O ATOM 269 CB HIS A 77 -5.293 -10.535 4.428 1.00 0.00 C ATOM 270 CG HIS A 77 -4.594 -11.711 5.038 1.00 0.00 C ATOM 271 ND1 HIS A 77 -4.225 -11.762 6.366 1.00 0.00 N ATOM 272 CD2 HIS A 77 -4.197 -12.886 4.493 1.00 0.00 C ATOM 273 CE1 HIS A 77 -3.630 -12.915 6.611 1.00 0.00 C ATOM 274 NE2 HIS A 77 -3.601 -13.616 5.492 1.00 0.00 N ATOM 0 H HIS A 77 -7.113 -9.087 3.137 1.00 0.00 H new ATOM 0 HA HIS A 77 -5.264 -11.283 2.413 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -4.568 -9.738 4.262 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -6.030 -10.154 5.135 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -4.325 -13.192 3.465 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -3.234 -13.231 7.565 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -3.201 -14.548 5.387 1.00 0.00 H new ATOM 283 N GLY A 78 -8.309 -11.401 3.574 1.00 0.00 N ATOM 284 CA GLY A 78 -9.431 -12.292 3.807 1.00 0.00 C ATOM 285 C GLY A 78 -10.667 -11.886 3.029 1.00 0.00 C ATOM 286 O GLY A 78 -11.790 -12.182 3.437 1.00 0.00 O ATOM 0 H GLY A 78 -8.536 -10.407 3.609 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -9.148 -13.307 3.529 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -9.664 -12.306 4.872 1.00 0.00 H new ATOM 290 N GLY A 79 -10.462 -11.208 1.904 1.00 0.00 N ATOM 291 CA GLY A 79 -11.578 -10.775 1.085 1.00 0.00 C ATOM 292 C GLY A 79 -11.821 -9.281 1.177 1.00 0.00 C ATOM 293 O GLY A 79 -12.470 -8.807 2.110 1.00 0.00 O ATOM 0 H GLY A 79 -9.542 -10.951 1.545 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -11.389 -11.046 0.046 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -12.479 -11.306 1.394 1.00 0.00 H new ATOM 297 N GLY A 80 -11.303 -8.538 0.205 1.00 0.00 N ATOM 298 CA GLY A 80 -11.479 -7.097 0.197 1.00 0.00 C ATOM 299 C GLY A 80 -10.931 -6.437 1.446 1.00 0.00 C ATOM 300 O GLY A 80 -10.285 -7.085 2.268 1.00 0.00 O ATOM 0 H GLY A 80 -10.764 -8.908 -0.578 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -10.982 -6.679 -0.678 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -12.540 -6.865 0.103 1.00 0.00 H new ATOM 304 N TRP A 81 -11.187 -5.140 1.584 1.00 0.00 N ATOM 305 CA TRP A 81 -10.710 -4.382 2.736 1.00 0.00 C ATOM 306 C TRP A 81 -11.707 -3.296 3.121 1.00 0.00 C ATOM 307 O TRP A 81 -12.466 -3.444 4.078 1.00 0.00 O ATOM 308 CB TRP A 81 -9.340 -3.756 2.437 1.00 0.00 C ATOM 309 CG TRP A 81 -9.096 -3.514 0.977 1.00 0.00 C ATOM 310 CD1 TRP A 81 -8.975 -4.459 0.000 1.00 0.00 C ATOM 311 CD2 TRP A 81 -8.941 -2.246 0.330 1.00 0.00 C ATOM 312 NE1 TRP A 81 -8.762 -3.858 -1.216 1.00 0.00 N ATOM 313 CE2 TRP A 81 -8.735 -2.499 -1.040 1.00 0.00 C ATOM 314 CE3 TRP A 81 -8.959 -0.920 0.774 1.00 0.00 C ATOM 315 CZ2 TRP A 81 -8.547 -1.478 -1.968 1.00 0.00 C ATOM 316 CZ3 TRP A 81 -8.773 0.093 -0.148 1.00 0.00 C ATOM 317 CH2 TRP A 81 -8.570 -0.190 -1.505 1.00 0.00 C ATOM 0 H TRP A 81 -11.723 -4.591 0.912 1.00 0.00 H new ATOM 0 HA TRP A 81 -10.608 -5.071 3.575 1.00 0.00 H new ATOM 0 HB2 TRP A 81 -9.258 -2.810 2.972 1.00 0.00 H new ATOM 0 HB3 TRP A 81 -8.559 -4.410 2.824 1.00 0.00 H new ATOM 0 HD1 TRP A 81 -9.038 -5.525 0.160 1.00 0.00 H new ATOM 0 HE1 TRP A 81 -8.643 -4.344 -2.105 1.00 0.00 H new ATOM 0 HE3 TRP A 81 -9.115 -0.692 1.818 1.00 0.00 H new ATOM 0 HZ2 TRP A 81 -8.389 -1.694 -3.014 1.00 0.00 H new ATOM 0 HZ3 TRP A 81 -8.784 1.121 0.184 1.00 0.00 H new ATOM 0 HH2 TRP A 81 -8.429 0.625 -2.200 1.00 0.00 H new ATOM 328 N GLY A 82 -11.700 -2.205 2.365 1.00 0.00 N ATOM 329 CA GLY A 82 -12.607 -1.107 2.636 1.00 0.00 C ATOM 330 C GLY A 82 -13.736 -1.022 1.626 1.00 0.00 C ATOM 331 O GLY A 82 -14.777 -0.424 1.900 1.00 0.00 O ATOM 0 H GLY A 82 -11.081 -2.061 1.567 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -13.026 -1.225 3.635 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -12.050 -0.170 2.632 1.00 0.00 H new ATOM 335 N GLN A 83 -13.532 -1.621 0.456 1.00 0.00 N ATOM 336 CA GLN A 83 -14.543 -1.609 -0.595 1.00 0.00 C ATOM 337 C GLN A 83 -15.844 -2.244 -0.108 1.00 0.00 C ATOM 338 O GLN A 83 -15.835 -3.083 0.792 1.00 0.00 O ATOM 339 CB GLN A 83 -14.031 -2.350 -1.831 1.00 0.00 C ATOM 340 CG GLN A 83 -13.811 -3.837 -1.604 1.00 0.00 C ATOM 341 CD GLN A 83 -12.914 -4.461 -2.655 1.00 0.00 C ATOM 342 OE1 GLN A 83 -12.296 -3.760 -3.456 1.00 0.00 O ATOM 343 NE2 GLN A 83 -12.840 -5.787 -2.658 1.00 0.00 N ATOM 0 H GLN A 83 -12.676 -2.120 0.213 1.00 0.00 H new ATOM 0 HA GLN A 83 -14.744 -0.571 -0.859 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -14.744 -2.217 -2.645 1.00 0.00 H new ATOM 0 HB3 GLN A 83 -13.093 -1.898 -2.152 1.00 0.00 H new ATOM 0 HG2 GLN A 83 -13.370 -3.989 -0.619 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -14.774 -4.347 -1.604 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -13.370 -6.329 -1.975 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -12.253 -6.264 -3.343 1.00 0.00 H new ATOM 352 N PRO A 84 -16.984 -1.848 -0.700 1.00 0.00 N ATOM 353 CA PRO A 84 -18.297 -2.383 -0.321 1.00 0.00 C ATOM 354 C PRO A 84 -18.422 -3.873 -0.616 1.00 0.00 C ATOM 355 O PRO A 84 -17.678 -4.421 -1.429 1.00 0.00 O ATOM 356 CB PRO A 84 -19.278 -1.589 -1.189 1.00 0.00 C ATOM 357 CG PRO A 84 -18.465 -1.076 -2.327 1.00 0.00 C ATOM 358 CD PRO A 84 -17.084 -0.852 -1.780 1.00 0.00 C ATOM 0 HA PRO A 84 -18.478 -2.283 0.749 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -20.093 -2.221 -1.541 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -19.729 -0.771 -0.627 1.00 0.00 H new ATOM 0 HG2 PRO A 84 -18.448 -1.792 -3.149 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -18.884 -0.150 -2.720 1.00 0.00 H new ATOM 0 HD2 PRO A 84 -16.319 -1.006 -2.542 1.00 0.00 H new ATOM 0 HD3 PRO A 84 -16.960 0.164 -1.404 1.00 0.00 H new ATOM 366 N HIS A 85 -19.374 -4.522 0.046 1.00 0.00 N ATOM 367 CA HIS A 85 -19.604 -5.948 -0.149 1.00 0.00 C ATOM 368 C HIS A 85 -21.002 -6.196 -0.703 1.00 0.00 C ATOM 369 O HIS A 85 -21.996 -6.072 0.013 1.00 0.00 O ATOM 370 CB HIS A 85 -19.423 -6.705 1.166 1.00 0.00 C ATOM 371 CG HIS A 85 -18.191 -6.312 1.919 1.00 0.00 C ATOM 372 ND1 HIS A 85 -17.187 -7.203 2.239 1.00 0.00 N ATOM 373 CD2 HIS A 85 -17.801 -5.115 2.417 1.00 0.00 C ATOM 374 CE1 HIS A 85 -16.235 -6.571 2.901 1.00 0.00 C ATOM 375 NE2 HIS A 85 -16.582 -5.304 3.022 1.00 0.00 N ATOM 0 H HIS A 85 -19.999 -4.083 0.722 1.00 0.00 H new ATOM 0 HA HIS A 85 -18.872 -6.314 -0.869 1.00 0.00 H new ATOM 0 HB2 HIS A 85 -20.295 -6.533 1.797 1.00 0.00 H new ATOM 0 HB3 HIS A 85 -19.386 -7.774 0.958 1.00 0.00 H new ATOM 0 HD2 HIS A 85 -18.346 -4.185 2.351 1.00 0.00 H new ATOM 0 HE1 HIS A 85 -15.326 -7.016 3.279 1.00 0.00 H new ATOM 0 HE2 HIS A 85 -16.034 -4.582 3.489 1.00 0.00 H new ATOM 384 N GLY A 86 -21.070 -6.541 -1.982 1.00 0.00 N ATOM 385 CA GLY A 86 -22.351 -6.797 -2.615 1.00 0.00 C ATOM 386 C GLY A 86 -22.898 -5.576 -3.330 1.00 0.00 C ATOM 387 O GLY A 86 -23.659 -5.700 -4.288 1.00 0.00 O ATOM 0 H GLY A 86 -20.261 -6.648 -2.594 1.00 0.00 H new ATOM 0 HA2 GLY A 86 -22.244 -7.614 -3.328 1.00 0.00 H new ATOM 0 HA3 GLY A 86 -23.067 -7.124 -1.861 1.00 0.00 H new ATOM 391 N GLY A 87 -22.507 -4.393 -2.863 1.00 0.00 N ATOM 392 CA GLY A 87 -22.973 -3.163 -3.475 1.00 0.00 C ATOM 393 C GLY A 87 -23.061 -2.018 -2.485 1.00 0.00 C ATOM 394 O GLY A 87 -24.080 -1.843 -1.817 1.00 0.00 O ATOM 0 H GLY A 87 -21.876 -4.266 -2.072 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -22.299 -2.887 -4.286 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -23.954 -3.331 -3.919 1.00 0.00 H new ATOM 398 N GLY A 88 -21.990 -1.235 -2.391 1.00 0.00 N ATOM 399 CA GLY A 88 -21.971 -0.110 -1.473 1.00 0.00 C ATOM 400 C GLY A 88 -22.203 -0.528 -0.035 1.00 0.00 C ATOM 401 O GLY A 88 -21.969 -1.680 0.330 1.00 0.00 O ATOM 0 H GLY A 88 -21.135 -1.359 -2.934 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -21.011 0.400 -1.549 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -22.737 0.607 -1.767 1.00 0.00 H new ATOM 405 N TRP A 89 -22.656 0.415 0.782 1.00 0.00 N ATOM 406 CA TRP A 89 -22.915 0.150 2.194 1.00 0.00 C ATOM 407 C TRP A 89 -24.163 0.890 2.661 1.00 0.00 C ATOM 408 O TRP A 89 -25.238 0.303 2.787 1.00 0.00 O ATOM 409 CB TRP A 89 -21.709 0.563 3.051 1.00 0.00 C ATOM 410 CG TRP A 89 -20.838 1.598 2.404 1.00 0.00 C ATOM 411 CD1 TRP A 89 -20.123 1.457 1.251 1.00 0.00 C ATOM 412 CD2 TRP A 89 -20.591 2.930 2.870 1.00 0.00 C ATOM 413 NE1 TRP A 89 -19.450 2.617 0.966 1.00 0.00 N ATOM 414 CE2 TRP A 89 -19.718 3.537 1.946 1.00 0.00 C ATOM 415 CE3 TRP A 89 -21.022 3.667 3.976 1.00 0.00 C ATOM 416 CZ2 TRP A 89 -19.270 4.848 2.096 1.00 0.00 C ATOM 417 CZ3 TRP A 89 -20.576 4.968 4.124 1.00 0.00 C ATOM 418 CH2 TRP A 89 -19.708 5.546 3.188 1.00 0.00 C ATOM 0 H TRP A 89 -22.852 1.373 0.491 1.00 0.00 H new ATOM 0 HA TRP A 89 -23.080 -0.921 2.312 1.00 0.00 H new ATOM 0 HB2 TRP A 89 -22.067 0.947 4.006 1.00 0.00 H new ATOM 0 HB3 TRP A 89 -21.109 -0.321 3.268 1.00 0.00 H new ATOM 0 HD1 TRP A 89 -20.092 0.561 0.649 1.00 0.00 H new ATOM 0 HE1 TRP A 89 -18.848 2.770 0.157 1.00 0.00 H new ATOM 0 HE3 TRP A 89 -21.691 3.229 4.702 1.00 0.00 H new ATOM 0 HZ2 TRP A 89 -18.601 5.297 1.376 1.00 0.00 H new ATOM 0 HZ3 TRP A 89 -20.902 5.548 4.975 1.00 0.00 H new ATOM 0 HH2 TRP A 89 -19.378 6.564 3.332 1.00 0.00 H new ATOM 429 N GLY A 90 -24.011 2.183 2.913 1.00 0.00 N ATOM 430 CA GLY A 90 -25.130 2.992 3.360 1.00 0.00 C ATOM 431 C GLY A 90 -25.217 4.318 2.628 1.00 0.00 C ATOM 432 O GLY A 90 -25.891 5.242 3.084 1.00 0.00 O ATOM 0 H GLY A 90 -23.130 2.688 2.816 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -26.057 2.438 3.212 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -25.036 3.177 4.430 1.00 0.00 H new ATOM 436 N GLN A 91 -24.535 4.413 1.489 1.00 0.00 N ATOM 437 CA GLN A 91 -24.542 5.637 0.696 1.00 0.00 C ATOM 438 C GLN A 91 -25.957 5.990 0.251 1.00 0.00 C ATOM 439 O GLN A 91 -26.763 5.057 0.049 1.00 0.00 O ATOM 440 CB GLN A 91 -23.635 5.482 -0.527 1.00 0.00 C ATOM 441 CG GLN A 91 -23.820 4.163 -1.258 1.00 0.00 C ATOM 442 CD GLN A 91 -23.221 4.179 -2.651 1.00 0.00 C ATOM 443 OE1 GLN A 91 -22.059 3.822 -2.844 1.00 0.00 O ATOM 444 NE2 GLN A 91 -24.015 4.597 -3.631 1.00 0.00 N ATOM 0 H GLN A 91 -23.972 3.658 1.096 1.00 0.00 H new ATOM 0 HA GLN A 91 -24.165 6.446 1.321 1.00 0.00 H new ATOM 0 HB2 GLN A 91 -23.829 6.302 -1.219 1.00 0.00 H new ATOM 0 HB3 GLN A 91 -22.595 5.570 -0.212 1.00 0.00 H new ATOM 0 HG2 GLN A 91 -23.360 3.363 -0.678 1.00 0.00 H new ATOM 0 HG3 GLN A 91 -24.884 3.936 -1.327 1.00 0.00 H new ATOM 0 HE21 GLN A 91 -24.972 4.884 -3.425 1.00 0.00 H new ATOM 0 HE22 GLN A 91 -23.668 4.631 -4.589 1.00 0.00 H new TER 453 GLN A 91