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= -0.0343 X(o=-0.034,f=0) USER MOD Single : A 61 HIS : no HD1:sc= -0.308 X(o=-0.31,f=-0.036) USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 69 HIS : no HD1:sc= -0.796 K(o=-0.8,f=-0.14) USER MOD Single : A 75 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 77 HIS : no HD1:sc= -0.687 K(o=-0.69,f=-0.078) USER MOD Single : A 83 GLN : amide:sc= -0.0135 X(o=-0.013,f=0) USER MOD Single : A 85 HIS : no HD1:sc= -1.12 K(o=-1.1,f=-0.3) USER MOD Single : A 91 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 57 12.715 7.033 -12.454 1.00 0.00 N ATOM 2 CA TRP A 57 13.074 5.800 -11.705 1.00 0.00 C ATOM 3 C TRP A 57 12.035 4.705 -11.917 1.00 0.00 C ATOM 4 O TRP A 57 10.841 4.981 -12.037 1.00 0.00 O ATOM 5 CB TRP A 57 13.180 6.148 -10.219 1.00 0.00 C ATOM 6 CG TRP A 57 14.060 5.209 -9.451 1.00 0.00 C ATOM 7 CD1 TRP A 57 13.753 4.567 -8.286 1.00 0.00 C ATOM 8 CD2 TRP A 57 15.392 4.809 -9.792 1.00 0.00 C ATOM 9 NE1 TRP A 57 14.813 3.791 -7.883 1.00 0.00 N ATOM 10 CE2 TRP A 57 15.831 3.923 -8.791 1.00 0.00 C ATOM 11 CE3 TRP A 57 16.256 5.114 -10.848 1.00 0.00 C ATOM 12 CZ2 TRP A 57 17.095 3.338 -8.816 1.00 0.00 C ATOM 13 CZ3 TRP A 57 17.510 4.533 -10.871 1.00 0.00 C ATOM 14 CH2 TRP A 57 17.919 3.654 -9.860 1.00 0.00 C ATOM 0 HA TRP A 57 14.028 5.422 -12.072 1.00 0.00 H new ATOM 0 HB2 TRP A 57 13.566 7.162 -10.117 1.00 0.00 H new ATOM 0 HB3 TRP A 57 12.183 6.141 -9.779 1.00 0.00 H new ATOM 0 HD1 TRP A 57 12.815 4.656 -7.759 1.00 0.00 H new ATOM 0 HE1 TRP A 57 14.838 3.211 -7.044 1.00 0.00 H new ATOM 0 HE3 TRP A 57 15.949 5.791 -11.631 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 17.413 2.659 -8.038 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 18.186 4.761 -11.682 1.00 0.00 H new ATOM 0 HH2 TRP A 57 18.906 3.217 -9.906 1.00 0.00 H new ATOM 25 N GLY A 58 12.497 3.459 -11.962 1.00 0.00 N ATOM 26 CA GLY A 58 11.594 2.341 -12.159 1.00 0.00 C ATOM 27 C GLY A 58 12.200 1.022 -11.722 1.00 0.00 C ATOM 28 O GLY A 58 11.856 -0.034 -12.254 1.00 0.00 O ATOM 0 H GLY A 58 13.480 3.204 -11.866 1.00 0.00 H new ATOM 0 HA2 GLY A 58 10.675 2.518 -11.600 1.00 0.00 H new ATOM 0 HA3 GLY A 58 11.320 2.280 -13.212 1.00 0.00 H new ATOM 32 N GLN A 59 13.105 1.082 -10.750 1.00 0.00 N ATOM 33 CA GLN A 59 13.760 -0.117 -10.241 1.00 0.00 C ATOM 34 C GLN A 59 14.520 0.184 -8.951 1.00 0.00 C ATOM 35 O GLN A 59 14.931 1.321 -8.714 1.00 0.00 O ATOM 36 CB GLN A 59 14.716 -0.687 -11.291 1.00 0.00 C ATOM 37 CG GLN A 59 15.911 0.209 -11.577 1.00 0.00 C ATOM 38 CD GLN A 59 16.590 -0.128 -12.891 1.00 0.00 C ATOM 39 OE1 GLN A 59 17.730 -0.591 -12.912 1.00 0.00 O ATOM 40 NE2 GLN A 59 15.891 0.106 -13.995 1.00 0.00 N ATOM 0 H GLN A 59 13.401 1.948 -10.300 1.00 0.00 H new ATOM 0 HA GLN A 59 12.990 -0.857 -10.023 1.00 0.00 H new ATOM 0 HB2 GLN A 59 15.074 -1.660 -10.954 1.00 0.00 H new ATOM 0 HB3 GLN A 59 14.167 -0.853 -12.218 1.00 0.00 H new ATOM 0 HG2 GLN A 59 15.585 1.249 -11.597 1.00 0.00 H new ATOM 0 HG3 GLN A 59 16.632 0.117 -10.765 1.00 0.00 H new ATOM 0 HE21 GLN A 59 14.949 0.491 -13.930 1.00 0.00 H new ATOM 0 HE22 GLN A 59 16.296 -0.099 -14.908 1.00 0.00 H new ATOM 49 N PRO A 60 14.720 -0.835 -8.098 1.00 0.00 N ATOM 50 CA PRO A 60 15.436 -0.673 -6.829 1.00 0.00 C ATOM 51 C PRO A 60 16.921 -0.398 -7.034 1.00 0.00 C ATOM 52 O PRO A 60 17.546 -0.954 -7.937 1.00 0.00 O ATOM 53 CB PRO A 60 15.235 -2.018 -6.128 1.00 0.00 C ATOM 54 CG PRO A 60 14.988 -2.989 -7.230 1.00 0.00 C ATOM 55 CD PRO A 60 14.265 -2.223 -8.303 1.00 0.00 C ATOM 0 HA PRO A 60 15.063 0.178 -6.259 1.00 0.00 H new ATOM 0 HB2 PRO A 60 16.114 -2.296 -5.546 1.00 0.00 H new ATOM 0 HB3 PRO A 60 14.393 -1.982 -5.437 1.00 0.00 H new ATOM 0 HG2 PRO A 60 15.925 -3.398 -7.607 1.00 0.00 H new ATOM 0 HG3 PRO A 60 14.390 -3.831 -6.881 1.00 0.00 H new ATOM 0 HD2 PRO A 60 14.521 -2.587 -9.298 1.00 0.00 H new ATOM 0 HD3 PRO A 60 13.183 -2.311 -8.200 1.00 0.00 H new ATOM 63 N HIS A 61 17.480 0.462 -6.191 1.00 0.00 N ATOM 64 CA HIS A 61 18.894 0.811 -6.279 1.00 0.00 C ATOM 65 C HIS A 61 19.739 -0.051 -5.340 1.00 0.00 C ATOM 66 O HIS A 61 20.939 0.176 -5.190 1.00 0.00 O ATOM 67 CB HIS A 61 19.095 2.289 -5.946 1.00 0.00 C ATOM 68 CG HIS A 61 20.209 2.930 -6.715 1.00 0.00 C ATOM 69 ND1 HIS A 61 21.058 3.870 -6.168 1.00 0.00 N ATOM 70 CD2 HIS A 61 20.613 2.761 -7.996 1.00 0.00 C ATOM 71 CE1 HIS A 61 21.934 4.252 -7.081 1.00 0.00 C ATOM 72 NE2 HIS A 61 21.687 3.593 -8.197 1.00 0.00 N ATOM 0 H HIS A 61 16.976 0.931 -5.438 1.00 0.00 H new ATOM 0 HA HIS A 61 19.221 0.623 -7.302 1.00 0.00 H new ATOM 0 HB2 HIS A 61 18.169 2.827 -6.147 1.00 0.00 H new ATOM 0 HB3 HIS A 61 19.296 2.389 -4.879 1.00 0.00 H new ATOM 0 HD2 HIS A 61 20.173 2.096 -8.724 1.00 0.00 H new ATOM 0 HE1 HIS A 61 22.719 4.980 -6.938 1.00 0.00 H new ATOM 0 HE2 HIS A 61 22.209 3.686 -9.068 1.00 0.00 H new ATOM 81 N GLY A 62 19.108 -1.041 -4.711 1.00 0.00 N ATOM 82 CA GLY A 62 19.825 -1.913 -3.799 1.00 0.00 C ATOM 83 C GLY A 62 18.910 -2.567 -2.783 1.00 0.00 C ATOM 84 O GLY A 62 19.237 -2.637 -1.598 1.00 0.00 O ATOM 0 H GLY A 62 18.116 -1.253 -4.817 1.00 0.00 H new ATOM 0 HA2 GLY A 62 20.340 -2.686 -4.370 1.00 0.00 H new ATOM 0 HA3 GLY A 62 20.590 -1.338 -3.277 1.00 0.00 H new ATOM 88 N GLY A 63 17.760 -3.048 -3.248 1.00 0.00 N ATOM 89 CA GLY A 63 16.814 -3.693 -2.356 1.00 0.00 C ATOM 90 C GLY A 63 15.432 -3.817 -2.968 1.00 0.00 C ATOM 91 O GLY A 63 15.141 -4.786 -3.669 1.00 0.00 O ATOM 0 H GLY A 63 17.468 -3.002 -4.224 1.00 0.00 H new ATOM 0 HA2 GLY A 63 17.183 -4.685 -2.096 1.00 0.00 H new ATOM 0 HA3 GLY A 63 16.748 -3.124 -1.429 1.00 0.00 H new ATOM 95 N GLY A 64 14.579 -2.834 -2.703 1.00 0.00 N ATOM 96 CA GLY A 64 13.231 -2.855 -3.239 1.00 0.00 C ATOM 97 C GLY A 64 12.620 -1.471 -3.332 1.00 0.00 C ATOM 98 O GLY A 64 13.330 -0.467 -3.298 1.00 0.00 O ATOM 0 H GLY A 64 14.797 -2.022 -2.126 1.00 0.00 H new ATOM 0 HA2 GLY A 64 13.245 -3.310 -4.230 1.00 0.00 H new ATOM 0 HA3 GLY A 64 12.603 -3.484 -2.608 1.00 0.00 H new ATOM 102 N TRP A 65 11.298 -1.421 -3.459 1.00 0.00 N ATOM 103 CA TRP A 65 10.586 -0.152 -3.566 1.00 0.00 C ATOM 104 C TRP A 65 9.218 -0.241 -2.899 1.00 0.00 C ATOM 105 O TRP A 65 9.033 0.219 -1.773 1.00 0.00 O ATOM 106 CB TRP A 65 10.428 0.252 -5.039 1.00 0.00 C ATOM 107 CG TRP A 65 10.441 -0.912 -5.987 1.00 0.00 C ATOM 108 CD1 TRP A 65 11.485 -1.756 -6.232 1.00 0.00 C ATOM 109 CD2 TRP A 65 9.360 -1.360 -6.813 1.00 0.00 C ATOM 110 NE1 TRP A 65 11.121 -2.705 -7.153 1.00 0.00 N ATOM 111 CE2 TRP A 65 9.822 -2.483 -7.528 1.00 0.00 C ATOM 112 CE3 TRP A 65 8.049 -0.925 -7.017 1.00 0.00 C ATOM 113 CZ2 TRP A 65 9.017 -3.174 -8.431 1.00 0.00 C ATOM 114 CZ3 TRP A 65 7.251 -1.611 -7.914 1.00 0.00 C ATOM 115 CH2 TRP A 65 7.737 -2.724 -8.611 1.00 0.00 C ATOM 0 H TRP A 65 10.697 -2.245 -3.490 1.00 0.00 H new ATOM 0 HA TRP A 65 11.173 0.610 -3.052 1.00 0.00 H new ATOM 0 HB2 TRP A 65 9.492 0.797 -5.159 1.00 0.00 H new ATOM 0 HB3 TRP A 65 11.232 0.937 -5.307 1.00 0.00 H new ATOM 0 HD1 TRP A 65 12.458 -1.687 -5.768 1.00 0.00 H new ATOM 0 HE1 TRP A 65 11.720 -3.454 -7.502 1.00 0.00 H new ATOM 0 HE3 TRP A 65 7.665 -0.068 -6.484 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 9.389 -4.033 -8.969 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 6.236 -1.283 -8.080 1.00 0.00 H new ATOM 0 HH2 TRP A 65 7.088 -3.238 -9.305 1.00 0.00 H new ATOM 126 N GLY A 66 8.265 -0.841 -3.602 1.00 0.00 N ATOM 127 CA GLY A 66 6.924 -0.988 -3.065 1.00 0.00 C ATOM 128 C GLY A 66 6.508 -2.441 -2.934 1.00 0.00 C ATOM 129 O GLY A 66 5.325 -2.739 -2.764 1.00 0.00 O ATOM 0 H GLY A 66 8.397 -1.229 -4.536 1.00 0.00 H new ATOM 0 HA2 GLY A 66 6.873 -0.509 -2.087 1.00 0.00 H new ATOM 0 HA3 GLY A 66 6.218 -0.468 -3.712 1.00 0.00 H new ATOM 133 N GLN A 67 7.478 -3.347 -3.013 1.00 0.00 N ATOM 134 CA GLN A 67 7.201 -4.774 -2.901 1.00 0.00 C ATOM 135 C GLN A 67 6.955 -5.169 -1.446 1.00 0.00 C ATOM 136 O GLN A 67 7.442 -4.511 -0.526 1.00 0.00 O ATOM 137 CB GLN A 67 8.365 -5.586 -3.473 1.00 0.00 C ATOM 138 CG GLN A 67 9.653 -5.447 -2.677 1.00 0.00 C ATOM 139 CD GLN A 67 10.768 -6.324 -3.214 1.00 0.00 C ATOM 140 OE1 GLN A 67 10.838 -7.514 -2.909 1.00 0.00 O ATOM 141 NE2 GLN A 67 11.647 -5.737 -4.017 1.00 0.00 N ATOM 0 H GLN A 67 8.462 -3.118 -3.154 1.00 0.00 H new ATOM 0 HA GLN A 67 6.299 -4.990 -3.474 1.00 0.00 H new ATOM 0 HB2 GLN A 67 8.081 -6.638 -3.508 1.00 0.00 H new ATOM 0 HB3 GLN A 67 8.547 -5.271 -4.500 1.00 0.00 H new ATOM 0 HG2 GLN A 67 9.975 -4.406 -2.693 1.00 0.00 H new ATOM 0 HG3 GLN A 67 9.462 -5.706 -1.636 1.00 0.00 H new ATOM 0 HE21 GLN A 67 11.550 -4.747 -4.243 1.00 0.00 H new ATOM 0 HE22 GLN A 67 12.420 -6.276 -4.408 1.00 0.00 H new ATOM 150 N PRO A 68 6.196 -6.253 -1.219 1.00 0.00 N ATOM 151 CA PRO A 68 5.888 -6.734 0.132 1.00 0.00 C ATOM 152 C PRO A 68 7.137 -7.176 0.888 1.00 0.00 C ATOM 153 O PRO A 68 8.160 -7.495 0.283 1.00 0.00 O ATOM 154 CB PRO A 68 4.959 -7.928 -0.105 1.00 0.00 C ATOM 155 CG PRO A 68 5.218 -8.348 -1.511 1.00 0.00 C ATOM 156 CD PRO A 68 5.577 -7.096 -2.258 1.00 0.00 C ATOM 0 HA PRO A 68 5.442 -5.951 0.745 1.00 0.00 H new ATOM 0 HB2 PRO A 68 5.171 -8.737 0.594 1.00 0.00 H new ATOM 0 HB3 PRO A 68 3.915 -7.649 0.037 1.00 0.00 H new ATOM 0 HG2 PRO A 68 6.028 -9.076 -1.558 1.00 0.00 H new ATOM 0 HG3 PRO A 68 4.338 -8.822 -1.945 1.00 0.00 H new ATOM 0 HD2 PRO A 68 6.267 -7.299 -3.077 1.00 0.00 H new ATOM 0 HD3 PRO A 68 4.698 -6.620 -2.693 1.00 0.00 H new ATOM 164 N HIS A 69 7.043 -7.194 2.213 1.00 0.00 N ATOM 165 CA HIS A 69 8.164 -7.599 3.055 1.00 0.00 C ATOM 166 C HIS A 69 7.890 -8.948 3.710 1.00 0.00 C ATOM 167 O HIS A 69 8.811 -9.719 3.975 1.00 0.00 O ATOM 168 CB HIS A 69 8.432 -6.542 4.127 1.00 0.00 C ATOM 169 CG HIS A 69 9.633 -6.836 4.970 1.00 0.00 C ATOM 170 ND1 HIS A 69 9.892 -6.194 6.163 1.00 0.00 N ATOM 171 CD2 HIS A 69 10.651 -7.711 4.789 1.00 0.00 C ATOM 172 CE1 HIS A 69 11.015 -6.661 6.678 1.00 0.00 C ATOM 173 NE2 HIS A 69 11.495 -7.582 5.863 1.00 0.00 N ATOM 0 H HIS A 69 6.202 -6.933 2.728 1.00 0.00 H new ATOM 0 HA HIS A 69 9.047 -7.695 2.423 1.00 0.00 H new ATOM 0 HB2 HIS A 69 8.565 -5.573 3.645 1.00 0.00 H new ATOM 0 HB3 HIS A 69 7.557 -6.460 4.772 1.00 0.00 H new ATOM 0 HD2 HIS A 69 10.775 -8.385 3.954 1.00 0.00 H new ATOM 0 HE1 HIS A 69 11.464 -6.344 7.607 1.00 0.00 H new ATOM 0 HE2 HIS A 69 12.354 -8.112 6.008 1.00 0.00 H new ATOM 182 N GLY A 70 6.616 -9.226 3.969 1.00 0.00 N ATOM 183 CA GLY A 70 6.243 -10.483 4.592 1.00 0.00 C ATOM 184 C GLY A 70 4.992 -11.085 3.984 1.00 0.00 C ATOM 185 O GLY A 70 4.272 -11.833 4.643 1.00 0.00 O ATOM 0 H GLY A 70 5.836 -8.604 3.759 1.00 0.00 H new ATOM 0 HA2 GLY A 70 7.066 -11.191 4.496 1.00 0.00 H new ATOM 0 HA3 GLY A 70 6.084 -10.323 5.658 1.00 0.00 H new ATOM 189 N GLY A 71 4.733 -10.758 2.721 1.00 0.00 N ATOM 190 CA GLY A 71 3.559 -11.282 2.045 1.00 0.00 C ATOM 191 C GLY A 71 2.530 -10.208 1.752 1.00 0.00 C ATOM 192 O GLY A 71 1.695 -9.891 2.599 1.00 0.00 O ATOM 0 H GLY A 71 5.314 -10.140 2.154 1.00 0.00 H new ATOM 0 HA2 GLY A 71 3.862 -11.755 1.111 1.00 0.00 H new ATOM 0 HA3 GLY A 71 3.105 -12.058 2.662 1.00 0.00 H new ATOM 196 N GLY A 72 2.589 -9.647 0.547 1.00 0.00 N ATOM 197 CA GLY A 72 1.648 -8.610 0.164 1.00 0.00 C ATOM 198 C GLY A 72 1.686 -7.416 1.097 1.00 0.00 C ATOM 199 O GLY A 72 2.531 -7.341 1.989 1.00 0.00 O ATOM 0 H GLY A 72 3.272 -9.892 -0.170 1.00 0.00 H new ATOM 0 HA2 GLY A 72 1.869 -8.281 -0.851 1.00 0.00 H new ATOM 0 HA3 GLY A 72 0.640 -9.025 0.152 1.00 0.00 H new ATOM 203 N TRP A 73 0.771 -6.477 0.884 1.00 0.00 N ATOM 204 CA TRP A 73 0.702 -5.272 1.705 1.00 0.00 C ATOM 205 C TRP A 73 -0.742 -4.813 1.872 1.00 0.00 C ATOM 206 O TRP A 73 -1.371 -5.068 2.899 1.00 0.00 O ATOM 207 CB TRP A 73 1.545 -4.149 1.084 1.00 0.00 C ATOM 208 CG TRP A 73 1.704 -4.270 -0.404 1.00 0.00 C ATOM 209 CD1 TRP A 73 2.354 -5.263 -1.079 1.00 0.00 C ATOM 210 CD2 TRP A 73 1.206 -3.368 -1.399 1.00 0.00 C ATOM 211 NE1 TRP A 73 2.285 -5.039 -2.432 1.00 0.00 N ATOM 212 CE2 TRP A 73 1.587 -3.881 -2.654 1.00 0.00 C ATOM 213 CE3 TRP A 73 0.472 -2.179 -1.351 1.00 0.00 C ATOM 214 CZ2 TRP A 73 1.259 -3.244 -3.848 1.00 0.00 C ATOM 215 CZ3 TRP A 73 0.148 -1.549 -2.538 1.00 0.00 C ATOM 216 CH2 TRP A 73 0.541 -2.082 -3.772 1.00 0.00 C ATOM 0 H TRP A 73 0.066 -6.526 0.149 1.00 0.00 H new ATOM 0 HA TRP A 73 1.105 -5.510 2.689 1.00 0.00 H new ATOM 0 HB2 TRP A 73 1.083 -3.189 1.315 1.00 0.00 H new ATOM 0 HB3 TRP A 73 2.532 -4.148 1.548 1.00 0.00 H new ATOM 0 HD1 TRP A 73 2.850 -6.103 -0.616 1.00 0.00 H new ATOM 0 HE1 TRP A 73 2.688 -5.637 -3.154 1.00 0.00 H new ATOM 0 HE3 TRP A 73 0.164 -1.761 -0.404 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 1.561 -3.653 -4.801 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -0.418 -0.630 -2.513 1.00 0.00 H new ATOM 0 HH2 TRP A 73 0.272 -1.566 -4.682 1.00 0.00 H new ATOM 227 N GLY A 74 -1.262 -4.139 0.854 1.00 0.00 N ATOM 228 CA GLY A 74 -2.630 -3.658 0.899 1.00 0.00 C ATOM 229 C GLY A 74 -3.483 -4.231 -0.217 1.00 0.00 C ATOM 230 O GLY A 74 -4.556 -3.707 -0.518 1.00 0.00 O ATOM 0 H GLY A 74 -0.759 -3.916 -0.005 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -3.072 -3.919 1.861 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -2.632 -2.570 0.832 1.00 0.00 H new ATOM 234 N GLN A 75 -3.006 -5.308 -0.833 1.00 0.00 N ATOM 235 CA GLN A 75 -3.731 -5.952 -1.922 1.00 0.00 C ATOM 236 C GLN A 75 -4.885 -6.794 -1.382 1.00 0.00 C ATOM 237 O GLN A 75 -4.851 -7.248 -0.239 1.00 0.00 O ATOM 238 CB GLN A 75 -2.784 -6.828 -2.743 1.00 0.00 C ATOM 239 CG GLN A 75 -2.232 -8.016 -1.972 1.00 0.00 C ATOM 240 CD GLN A 75 -1.350 -8.906 -2.823 1.00 0.00 C ATOM 241 OE1 GLN A 75 -1.745 -10.007 -3.208 1.00 0.00 O ATOM 242 NE2 GLN A 75 -0.146 -8.434 -3.124 1.00 0.00 N ATOM 0 H GLN A 75 -2.119 -5.753 -0.596 1.00 0.00 H new ATOM 0 HA GLN A 75 -4.143 -5.174 -2.565 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -3.311 -7.191 -3.625 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -1.953 -6.218 -3.097 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -1.660 -7.655 -1.117 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -3.060 -8.604 -1.576 1.00 0.00 H new ATOM 0 HE21 GLN A 75 0.142 -7.516 -2.784 1.00 0.00 H new ATOM 0 HE22 GLN A 75 0.491 -8.989 -3.695 1.00 0.00 H new ATOM 251 N PRO A 76 -5.925 -7.016 -2.204 1.00 0.00 N ATOM 252 CA PRO A 76 -7.091 -7.811 -1.802 1.00 0.00 C ATOM 253 C PRO A 76 -6.732 -9.268 -1.534 1.00 0.00 C ATOM 254 O PRO A 76 -5.755 -9.787 -2.074 1.00 0.00 O ATOM 255 CB PRO A 76 -8.034 -7.706 -3.004 1.00 0.00 C ATOM 256 CG PRO A 76 -7.158 -7.349 -4.155 1.00 0.00 C ATOM 257 CD PRO A 76 -6.048 -6.514 -3.583 1.00 0.00 C ATOM 0 HA PRO A 76 -7.527 -7.447 -0.872 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -8.553 -8.648 -3.181 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -8.798 -6.947 -2.840 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -6.765 -8.243 -4.639 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -7.714 -6.795 -4.912 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -5.121 -6.640 -4.142 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -6.291 -5.452 -3.605 1.00 0.00 H new ATOM 265 N HIS A 77 -7.531 -9.924 -0.698 1.00 0.00 N ATOM 266 CA HIS A 77 -7.299 -11.324 -0.360 1.00 0.00 C ATOM 267 C HIS A 77 -8.265 -12.231 -1.114 1.00 0.00 C ATOM 268 O HIS A 77 -7.939 -13.376 -1.430 1.00 0.00 O ATOM 269 CB HIS A 77 -7.449 -11.537 1.147 1.00 0.00 C ATOM 270 CG HIS A 77 -7.168 -12.942 1.584 1.00 0.00 C ATOM 271 ND1 HIS A 77 -7.610 -13.460 2.783 1.00 0.00 N ATOM 272 CD2 HIS A 77 -6.486 -13.940 0.973 1.00 0.00 C ATOM 273 CE1 HIS A 77 -7.210 -14.714 2.892 1.00 0.00 C ATOM 274 NE2 HIS A 77 -6.527 -15.030 1.807 1.00 0.00 N ATOM 0 H HIS A 77 -8.344 -9.509 -0.243 1.00 0.00 H new ATOM 0 HA HIS A 77 -6.282 -11.581 -0.656 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -6.773 -10.860 1.670 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -8.463 -11.268 1.445 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -6.001 -13.888 0.010 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -7.408 -15.370 3.727 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -6.099 -15.937 1.619 1.00 0.00 H new ATOM 283 N GLY A 78 -9.456 -11.713 -1.400 1.00 0.00 N ATOM 284 CA GLY A 78 -10.450 -12.491 -2.115 1.00 0.00 C ATOM 285 C GLY A 78 -11.351 -11.627 -2.977 1.00 0.00 C ATOM 286 O GLY A 78 -12.501 -11.983 -3.236 1.00 0.00 O ATOM 0 H GLY A 78 -9.750 -10.769 -1.149 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -9.948 -13.227 -2.743 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -11.058 -13.044 -1.399 1.00 0.00 H new ATOM 290 N GLY A 79 -10.828 -10.489 -3.423 1.00 0.00 N ATOM 291 CA GLY A 79 -11.607 -9.592 -4.255 1.00 0.00 C ATOM 292 C GLY A 79 -11.020 -8.194 -4.309 1.00 0.00 C ATOM 293 O GLY A 79 -9.977 -7.975 -4.924 1.00 0.00 O ATOM 0 H GLY A 79 -9.879 -10.173 -3.223 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -11.666 -9.997 -5.265 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -12.626 -9.540 -3.873 1.00 0.00 H new ATOM 297 N GLY A 80 -11.693 -7.247 -3.664 1.00 0.00 N ATOM 298 CA GLY A 80 -11.218 -5.875 -3.652 1.00 0.00 C ATOM 299 C GLY A 80 -11.013 -5.343 -2.248 1.00 0.00 C ATOM 300 O GLY A 80 -10.848 -6.114 -1.303 1.00 0.00 O ATOM 0 H GLY A 80 -12.559 -7.405 -3.149 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -10.278 -5.815 -4.201 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -11.934 -5.242 -4.176 1.00 0.00 H new ATOM 304 N TRP A 81 -11.017 -4.021 -2.115 1.00 0.00 N ATOM 305 CA TRP A 81 -10.821 -3.382 -0.818 1.00 0.00 C ATOM 306 C TRP A 81 -11.605 -2.076 -0.735 1.00 0.00 C ATOM 307 O TRP A 81 -12.674 -2.019 -0.127 1.00 0.00 O ATOM 308 CB TRP A 81 -9.331 -3.116 -0.568 1.00 0.00 C ATOM 309 CG TRP A 81 -8.525 -2.979 -1.827 1.00 0.00 C ATOM 310 CD1 TRP A 81 -8.275 -3.955 -2.748 1.00 0.00 C ATOM 311 CD2 TRP A 81 -7.865 -1.800 -2.303 1.00 0.00 C ATOM 312 NE1 TRP A 81 -7.506 -3.455 -3.770 1.00 0.00 N ATOM 313 CE2 TRP A 81 -7.239 -2.135 -3.519 1.00 0.00 C ATOM 314 CE3 TRP A 81 -7.744 -0.494 -1.821 1.00 0.00 C ATOM 315 CZ2 TRP A 81 -6.504 -1.211 -4.258 1.00 0.00 C ATOM 316 CZ3 TRP A 81 -7.013 0.422 -2.555 1.00 0.00 C ATOM 317 CH2 TRP A 81 -6.403 0.060 -3.762 1.00 0.00 C ATOM 0 H TRP A 81 -11.154 -3.371 -2.889 1.00 0.00 H new ATOM 0 HA TRP A 81 -11.191 -4.060 -0.049 1.00 0.00 H new ATOM 0 HB2 TRP A 81 -9.227 -2.205 0.021 1.00 0.00 H new ATOM 0 HB3 TRP A 81 -8.920 -3.930 0.029 1.00 0.00 H new ATOM 0 HD1 TRP A 81 -8.630 -4.973 -2.682 1.00 0.00 H new ATOM 0 HE1 TRP A 81 -7.186 -3.981 -4.583 1.00 0.00 H new ATOM 0 HE3 TRP A 81 -8.213 -0.205 -0.892 1.00 0.00 H new ATOM 0 HZ2 TRP A 81 -6.031 -1.488 -5.189 1.00 0.00 H new ATOM 0 HZ3 TRP A 81 -6.911 1.434 -2.191 1.00 0.00 H new ATOM 0 HH2 TRP A 81 -5.841 0.800 -4.313 1.00 0.00 H new ATOM 328 N GLY A 82 -11.066 -1.033 -1.351 1.00 0.00 N ATOM 329 CA GLY A 82 -11.723 0.260 -1.341 1.00 0.00 C ATOM 330 C GLY A 82 -12.248 0.656 -2.709 1.00 0.00 C ATOM 331 O GLY A 82 -13.104 1.533 -2.821 1.00 0.00 O ATOM 0 H GLY A 82 -10.182 -1.059 -1.859 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -12.549 0.238 -0.631 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -11.022 1.018 -0.991 1.00 0.00 H new ATOM 335 N GLN A 83 -11.734 0.009 -3.752 1.00 0.00 N ATOM 336 CA GLN A 83 -12.157 0.300 -5.117 1.00 0.00 C ATOM 337 C GLN A 83 -13.662 0.096 -5.277 1.00 0.00 C ATOM 338 O GLN A 83 -14.272 -0.685 -4.547 1.00 0.00 O ATOM 339 CB GLN A 83 -11.402 -0.590 -6.106 1.00 0.00 C ATOM 340 CG GLN A 83 -11.719 -2.070 -5.959 1.00 0.00 C ATOM 341 CD GLN A 83 -10.789 -2.949 -6.772 1.00 0.00 C ATOM 342 OE1 GLN A 83 -11.225 -3.673 -7.667 1.00 0.00 O ATOM 343 NE2 GLN A 83 -9.499 -2.889 -6.465 1.00 0.00 N ATOM 0 H GLN A 83 -11.024 -0.720 -3.677 1.00 0.00 H new ATOM 0 HA GLN A 83 -11.927 1.344 -5.328 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -11.642 -0.275 -7.122 1.00 0.00 H new ATOM 0 HB3 GLN A 83 -10.331 -0.441 -5.971 1.00 0.00 H new ATOM 0 HG2 GLN A 83 -11.651 -2.350 -4.908 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -12.748 -2.250 -6.271 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -9.181 -2.275 -5.715 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -8.826 -3.457 -6.979 1.00 0.00 H new ATOM 352 N PRO A 84 -14.282 0.797 -6.242 1.00 0.00 N ATOM 353 CA PRO A 84 -15.723 0.688 -6.496 1.00 0.00 C ATOM 354 C PRO A 84 -16.127 -0.709 -6.947 1.00 0.00 C ATOM 355 O PRO A 84 -15.292 -1.496 -7.393 1.00 0.00 O ATOM 356 CB PRO A 84 -15.974 1.699 -7.620 1.00 0.00 C ATOM 357 CG PRO A 84 -14.643 1.915 -8.254 1.00 0.00 C ATOM 358 CD PRO A 84 -13.631 1.749 -7.158 1.00 0.00 C ATOM 0 HA PRO A 84 -16.305 0.881 -5.595 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -16.696 1.316 -8.341 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -16.380 2.632 -7.228 1.00 0.00 H new ATOM 0 HG2 PRO A 84 -14.471 1.197 -9.056 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -14.579 2.909 -8.697 1.00 0.00 H new ATOM 0 HD2 PRO A 84 -12.686 1.361 -7.538 1.00 0.00 H new ATOM 0 HD3 PRO A 84 -13.412 2.696 -6.665 1.00 0.00 H new ATOM 366 N HIS A 85 -17.416 -1.012 -6.833 1.00 0.00 N ATOM 367 CA HIS A 85 -17.935 -2.313 -7.235 1.00 0.00 C ATOM 368 C HIS A 85 -18.955 -2.162 -8.358 1.00 0.00 C ATOM 369 O HIS A 85 -20.081 -1.719 -8.132 1.00 0.00 O ATOM 370 CB HIS A 85 -18.574 -3.028 -6.045 1.00 0.00 C ATOM 371 CG HIS A 85 -17.743 -2.980 -4.800 1.00 0.00 C ATOM 372 ND1 HIS A 85 -17.308 -4.110 -4.141 1.00 0.00 N ATOM 373 CD2 HIS A 85 -17.266 -1.927 -4.094 1.00 0.00 C ATOM 374 CE1 HIS A 85 -16.601 -3.755 -3.083 1.00 0.00 C ATOM 375 NE2 HIS A 85 -16.560 -2.437 -3.032 1.00 0.00 N ATOM 0 H HIS A 85 -18.121 -0.373 -6.465 1.00 0.00 H new ATOM 0 HA HIS A 85 -17.100 -2.912 -7.598 1.00 0.00 H new ATOM 0 HB2 HIS A 85 -19.546 -2.578 -5.841 1.00 0.00 H new ATOM 0 HB3 HIS A 85 -18.754 -4.069 -6.312 1.00 0.00 H new ATOM 0 HD2 HIS A 85 -17.413 -0.882 -4.323 1.00 0.00 H new ATOM 0 HE1 HIS A 85 -16.136 -4.429 -2.379 1.00 0.00 H new ATOM 0 HE2 HIS A 85 -16.081 -1.886 -2.319 1.00 0.00 H new ATOM 384 N GLY A 86 -18.550 -2.528 -9.567 1.00 0.00 N ATOM 385 CA GLY A 86 -19.437 -2.423 -10.711 1.00 0.00 C ATOM 386 C GLY A 86 -19.252 -1.123 -11.470 1.00 0.00 C ATOM 387 O GLY A 86 -19.523 -1.053 -12.668 1.00 0.00 O ATOM 0 H GLY A 86 -17.622 -2.896 -9.777 1.00 0.00 H new ATOM 0 HA2 GLY A 86 -19.258 -3.262 -11.384 1.00 0.00 H new ATOM 0 HA3 GLY A 86 -20.471 -2.500 -10.374 1.00 0.00 H new ATOM 391 N GLY A 87 -18.789 -0.090 -10.771 1.00 0.00 N ATOM 392 CA GLY A 87 -18.577 1.199 -11.404 1.00 0.00 C ATOM 393 C GLY A 87 -18.761 2.356 -10.441 1.00 0.00 C ATOM 394 O GLY A 87 -19.874 2.850 -10.261 1.00 0.00 O ATOM 0 H GLY A 87 -18.557 -0.123 -9.778 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -17.571 1.234 -11.821 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -19.271 1.310 -12.237 1.00 0.00 H new ATOM 398 N GLY A 88 -17.668 2.789 -9.820 1.00 0.00 N ATOM 399 CA GLY A 88 -17.737 3.891 -8.878 1.00 0.00 C ATOM 400 C GLY A 88 -18.672 3.609 -7.720 1.00 0.00 C ATOM 401 O GLY A 88 -18.939 2.452 -7.394 1.00 0.00 O ATOM 0 H GLY A 88 -16.736 2.396 -9.952 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -16.739 4.098 -8.492 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -18.070 4.789 -9.399 1.00 0.00 H new ATOM 405 N TRP A 89 -19.166 4.671 -7.093 1.00 0.00 N ATOM 406 CA TRP A 89 -20.073 4.542 -5.956 1.00 0.00 C ATOM 407 C TRP A 89 -21.143 5.626 -5.996 1.00 0.00 C ATOM 408 O TRP A 89 -22.281 5.378 -6.394 1.00 0.00 O ATOM 409 CB TRP A 89 -19.296 4.620 -4.634 1.00 0.00 C ATOM 410 CG TRP A 89 -17.983 5.337 -4.749 1.00 0.00 C ATOM 411 CD1 TRP A 89 -16.906 4.952 -5.492 1.00 0.00 C ATOM 412 CD2 TRP A 89 -17.610 6.560 -4.103 1.00 0.00 C ATOM 413 NE1 TRP A 89 -15.888 5.861 -5.355 1.00 0.00 N ATOM 414 CE2 TRP A 89 -16.293 6.856 -4.506 1.00 0.00 C ATOM 415 CE3 TRP A 89 -18.259 7.433 -3.227 1.00 0.00 C ATOM 416 CZ2 TRP A 89 -15.616 7.989 -4.060 1.00 0.00 C ATOM 417 CZ3 TRP A 89 -17.586 8.556 -2.785 1.00 0.00 C ATOM 418 CH2 TRP A 89 -16.277 8.826 -3.202 1.00 0.00 C ATOM 0 H TRP A 89 -18.953 5.634 -7.353 1.00 0.00 H new ATOM 0 HA TRP A 89 -20.559 3.569 -6.020 1.00 0.00 H new ATOM 0 HB2 TRP A 89 -19.912 5.125 -3.890 1.00 0.00 H new ATOM 0 HB3 TRP A 89 -19.117 3.609 -4.267 1.00 0.00 H new ATOM 0 HD1 TRP A 89 -16.861 4.061 -6.100 1.00 0.00 H new ATOM 0 HE1 TRP A 89 -14.977 5.805 -5.811 1.00 0.00 H new ATOM 0 HE3 TRP A 89 -19.269 7.234 -2.901 1.00 0.00 H new ATOM 0 HZ2 TRP A 89 -14.606 8.199 -4.380 1.00 0.00 H new ATOM 0 HZ3 TRP A 89 -18.078 9.237 -2.106 1.00 0.00 H new ATOM 0 HH2 TRP A 89 -15.779 9.713 -2.839 1.00 0.00 H new ATOM 429 N GLY A 90 -20.767 6.829 -5.582 1.00 0.00 N ATOM 430 CA GLY A 90 -21.699 7.940 -5.577 1.00 0.00 C ATOM 431 C GLY A 90 -21.093 9.210 -6.144 1.00 0.00 C ATOM 432 O GLY A 90 -21.623 10.302 -5.941 1.00 0.00 O ATOM 0 H GLY A 90 -19.830 7.056 -5.249 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -22.582 7.672 -6.158 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -22.033 8.125 -4.556 1.00 0.00 H new ATOM 436 N GLN A 91 -19.978 9.068 -6.857 1.00 0.00 N ATOM 437 CA GLN A 91 -19.303 10.215 -7.453 1.00 0.00 C ATOM 438 C GLN A 91 -20.220 10.937 -8.435 1.00 0.00 C ATOM 439 O GLN A 91 -19.746 11.883 -9.099 1.00 0.00 O ATOM 440 CB GLN A 91 -18.025 9.766 -8.165 1.00 0.00 C ATOM 441 CG GLN A 91 -18.210 8.528 -9.027 1.00 0.00 C ATOM 442 CD GLN A 91 -17.075 8.326 -10.010 1.00 0.00 C ATOM 443 OE1 GLN A 91 -17.220 8.581 -11.205 1.00 0.00 O ATOM 444 NE2 GLN A 91 -15.934 7.865 -9.510 1.00 0.00 N ATOM 0 H GLN A 91 -19.525 8.172 -7.035 1.00 0.00 H new ATOM 0 HA GLN A 91 -19.042 10.908 -6.653 1.00 0.00 H new ATOM 0 HB2 GLN A 91 -17.661 10.582 -8.790 1.00 0.00 H new ATOM 0 HB3 GLN A 91 -17.255 9.567 -7.420 1.00 0.00 H new ATOM 0 HG2 GLN A 91 -18.289 7.651 -8.384 1.00 0.00 H new ATOM 0 HG3 GLN A 91 -19.149 8.608 -9.574 1.00 0.00 H new ATOM 0 HE21 GLN A 91 -15.858 7.667 -8.512 1.00 0.00 H new ATOM 0 HE22 GLN A 91 -15.134 7.709 -10.124 1.00 0.00 H new TER 453 GLN A 91