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=0.25) USER MOD Single : A 61 HIS : no HD1:sc= -0.512 X(o=-0.51,f=-0.11) USER MOD Single : A 67 GLN : amide:sc= -0.121 X(o=-0.12,f=0) USER MOD Single : A 69 HIS : no HD1:sc= -0.95 K(o=-0.95,f=-0.19) USER MOD Single : A 75 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 77 HIS : no HD1:sc= -0.0935 X(o=-0.093,f=0) USER MOD Single : A 83 GLN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 85 HIS : no HD1:sc= -0.0879 X(o=-0.088,f=-0.0081) USER MOD Single : A 91 GLN : amide:sc= -0.225 X(o=-0.23,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 57 12.389 10.396 -8.682 1.00 0.00 N ATOM 2 CA TRP A 57 12.705 9.003 -9.089 1.00 0.00 C ATOM 3 C TRP A 57 11.476 8.105 -8.987 1.00 0.00 C ATOM 4 O TRP A 57 10.409 8.544 -8.559 1.00 0.00 O ATOM 5 CB TRP A 57 13.821 8.474 -8.187 1.00 0.00 C ATOM 6 CG TRP A 57 14.784 7.572 -8.898 1.00 0.00 C ATOM 7 CD1 TRP A 57 15.154 7.641 -10.210 1.00 0.00 C ATOM 8 CD2 TRP A 57 15.497 6.466 -8.336 1.00 0.00 C ATOM 9 NE1 TRP A 57 16.055 6.644 -10.500 1.00 0.00 N ATOM 10 CE2 TRP A 57 16.282 5.910 -9.365 1.00 0.00 C ATOM 11 CE3 TRP A 57 15.552 5.891 -7.064 1.00 0.00 C ATOM 12 CZ2 TRP A 57 17.109 4.808 -9.158 1.00 0.00 C ATOM 13 CZ3 TRP A 57 16.372 4.797 -6.861 1.00 0.00 C ATOM 14 CH2 TRP A 57 17.142 4.266 -7.903 1.00 0.00 C ATOM 0 HA TRP A 57 13.028 8.999 -10.130 1.00 0.00 H new ATOM 0 HB2 TRP A 57 14.368 9.317 -7.766 1.00 0.00 H new ATOM 0 HB3 TRP A 57 13.377 7.933 -7.352 1.00 0.00 H new ATOM 0 HD1 TRP A 57 14.792 8.372 -10.917 1.00 0.00 H new ATOM 0 HE1 TRP A 57 16.484 6.478 -11.410 1.00 0.00 H new ATOM 0 HE3 TRP A 57 14.964 6.294 -6.253 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 17.703 4.396 -9.960 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 16.420 4.344 -5.882 1.00 0.00 H new ATOM 0 HH2 TRP A 57 17.774 3.412 -7.712 1.00 0.00 H new ATOM 25 N GLY A 58 11.634 6.847 -9.383 1.00 0.00 N ATOM 26 CA GLY A 58 10.529 5.908 -9.329 1.00 0.00 C ATOM 27 C GLY A 58 10.956 4.490 -9.655 1.00 0.00 C ATOM 28 O GLY A 58 10.290 3.797 -10.425 1.00 0.00 O ATOM 0 H GLY A 58 12.508 6.461 -9.741 1.00 0.00 H new ATOM 0 HA2 GLY A 58 10.085 5.931 -8.334 1.00 0.00 H new ATOM 0 HA3 GLY A 58 9.755 6.221 -10.030 1.00 0.00 H new ATOM 32 N GLN A 59 12.068 4.059 -9.070 1.00 0.00 N ATOM 33 CA GLN A 59 12.583 2.715 -9.303 1.00 0.00 C ATOM 34 C GLN A 59 13.553 2.304 -8.198 1.00 0.00 C ATOM 35 O GLN A 59 14.172 3.153 -7.557 1.00 0.00 O ATOM 36 CB GLN A 59 13.279 2.642 -10.664 1.00 0.00 C ATOM 37 CG GLN A 59 14.557 3.462 -10.741 1.00 0.00 C ATOM 38 CD GLN A 59 15.011 3.700 -12.168 1.00 0.00 C ATOM 39 OE1 GLN A 59 15.081 4.840 -12.626 1.00 0.00 O ATOM 40 NE2 GLN A 59 15.323 2.622 -12.877 1.00 0.00 N ATOM 0 H GLN A 59 12.630 4.621 -8.431 1.00 0.00 H new ATOM 0 HA GLN A 59 11.740 2.023 -9.296 1.00 0.00 H new ATOM 0 HB2 GLN A 59 13.512 1.601 -10.888 1.00 0.00 H new ATOM 0 HB3 GLN A 59 12.589 2.987 -11.434 1.00 0.00 H new ATOM 0 HG2 GLN A 59 14.399 4.422 -10.249 1.00 0.00 H new ATOM 0 HG3 GLN A 59 15.347 2.949 -10.193 1.00 0.00 H new ATOM 0 HE21 GLN A 59 15.250 1.696 -12.456 1.00 0.00 H new ATOM 0 HE22 GLN A 59 15.636 2.720 -13.843 1.00 0.00 H new ATOM 49 N PRO A 60 13.700 0.989 -7.961 1.00 0.00 N ATOM 50 CA PRO A 60 14.602 0.470 -6.928 1.00 0.00 C ATOM 51 C PRO A 60 16.069 0.677 -7.286 1.00 0.00 C ATOM 52 O PRO A 60 16.434 0.702 -8.461 1.00 0.00 O ATOM 53 CB PRO A 60 14.270 -1.023 -6.880 1.00 0.00 C ATOM 54 CG PRO A 60 13.719 -1.333 -8.228 1.00 0.00 C ATOM 55 CD PRO A 60 13.001 -0.092 -8.680 1.00 0.00 C ATOM 0 HA PRO A 60 14.465 0.980 -5.975 1.00 0.00 H new ATOM 0 HB2 PRO A 60 15.158 -1.619 -6.669 1.00 0.00 H new ATOM 0 HB3 PRO A 60 13.545 -1.242 -6.096 1.00 0.00 H new ATOM 0 HG2 PRO A 60 14.516 -1.597 -8.923 1.00 0.00 H new ATOM 0 HG3 PRO A 60 13.038 -2.183 -8.185 1.00 0.00 H new ATOM 0 HD2 PRO A 60 13.064 0.038 -9.760 1.00 0.00 H new ATOM 0 HD3 PRO A 60 11.942 -0.125 -8.424 1.00 0.00 H new ATOM 63 N HIS A 61 16.907 0.824 -6.265 1.00 0.00 N ATOM 64 CA HIS A 61 18.335 1.028 -6.472 1.00 0.00 C ATOM 65 C HIS A 61 19.087 -0.297 -6.413 1.00 0.00 C ATOM 66 O HIS A 61 20.110 -0.472 -7.077 1.00 0.00 O ATOM 67 CB HIS A 61 18.892 1.990 -5.422 1.00 0.00 C ATOM 68 CG HIS A 61 18.566 1.595 -4.015 1.00 0.00 C ATOM 69 ND1 HIS A 61 19.426 0.865 -3.220 1.00 0.00 N ATOM 70 CD2 HIS A 61 17.469 1.832 -3.258 1.00 0.00 C ATOM 71 CE1 HIS A 61 18.870 0.669 -2.038 1.00 0.00 C ATOM 72 NE2 HIS A 61 17.683 1.245 -2.035 1.00 0.00 N ATOM 0 H HIS A 61 16.621 0.806 -5.286 1.00 0.00 H new ATOM 0 HA HIS A 61 18.475 1.462 -7.462 1.00 0.00 H new ATOM 0 HB2 HIS A 61 19.975 2.048 -5.533 1.00 0.00 H new ATOM 0 HB3 HIS A 61 18.498 2.989 -5.611 1.00 0.00 H new ATOM 0 HD2 HIS A 61 16.589 2.381 -3.560 1.00 0.00 H new ATOM 0 HE1 HIS A 61 19.312 0.129 -1.214 1.00 0.00 H new ATOM 0 HE2 HIS A 61 17.030 1.253 -1.251 1.00 0.00 H new ATOM 81 N GLY A 62 18.575 -1.228 -5.616 1.00 0.00 N ATOM 82 CA GLY A 62 19.210 -2.526 -5.486 1.00 0.00 C ATOM 83 C GLY A 62 18.344 -3.525 -4.744 1.00 0.00 C ATOM 84 O GLY A 62 18.853 -4.380 -4.019 1.00 0.00 O ATOM 0 H GLY A 62 17.730 -1.107 -5.057 1.00 0.00 H new ATOM 0 HA2 GLY A 62 19.440 -2.915 -6.478 1.00 0.00 H new ATOM 0 HA3 GLY A 62 20.158 -2.412 -4.961 1.00 0.00 H new ATOM 88 N GLY A 63 17.032 -3.417 -4.924 1.00 0.00 N ATOM 89 CA GLY A 63 16.115 -4.324 -4.259 1.00 0.00 C ATOM 90 C GLY A 63 14.670 -4.080 -4.652 1.00 0.00 C ATOM 91 O GLY A 63 14.140 -4.747 -5.540 1.00 0.00 O ATOM 0 H GLY A 63 16.587 -2.718 -5.519 1.00 0.00 H new ATOM 0 HA2 GLY A 63 16.386 -5.352 -4.501 1.00 0.00 H new ATOM 0 HA3 GLY A 63 16.218 -4.213 -3.180 1.00 0.00 H new ATOM 95 N GLY A 64 14.032 -3.123 -3.986 1.00 0.00 N ATOM 96 CA GLY A 64 12.646 -2.811 -4.282 1.00 0.00 C ATOM 97 C GLY A 64 12.203 -1.497 -3.670 1.00 0.00 C ATOM 98 O GLY A 64 13.028 -0.639 -3.359 1.00 0.00 O ATOM 0 H GLY A 64 14.450 -2.558 -3.247 1.00 0.00 H new ATOM 0 HA2 GLY A 64 12.509 -2.769 -5.363 1.00 0.00 H new ATOM 0 HA3 GLY A 64 12.009 -3.614 -3.911 1.00 0.00 H new ATOM 102 N TRP A 65 10.894 -1.338 -3.506 1.00 0.00 N ATOM 103 CA TRP A 65 10.335 -0.118 -2.936 1.00 0.00 C ATOM 104 C TRP A 65 9.082 -0.426 -2.124 1.00 0.00 C ATOM 105 O TRP A 65 9.126 -0.491 -0.895 1.00 0.00 O ATOM 106 CB TRP A 65 10.008 0.892 -4.045 1.00 0.00 C ATOM 107 CG TRP A 65 9.742 0.256 -5.378 1.00 0.00 C ATOM 108 CD1 TRP A 65 10.634 -0.434 -6.146 1.00 0.00 C ATOM 109 CD2 TRP A 65 8.504 0.251 -6.097 1.00 0.00 C ATOM 110 NE1 TRP A 65 10.027 -0.874 -7.295 1.00 0.00 N ATOM 111 CE2 TRP A 65 8.719 -0.465 -7.291 1.00 0.00 C ATOM 112 CE3 TRP A 65 7.233 0.779 -5.848 1.00 0.00 C ATOM 113 CZ2 TRP A 65 7.712 -0.664 -8.232 1.00 0.00 C ATOM 114 CZ3 TRP A 65 6.235 0.581 -6.783 1.00 0.00 C ATOM 115 CH2 TRP A 65 6.479 -0.135 -7.962 1.00 0.00 C ATOM 0 H TRP A 65 10.199 -2.040 -3.760 1.00 0.00 H new ATOM 0 HA TRP A 65 11.081 0.318 -2.271 1.00 0.00 H new ATOM 0 HB2 TRP A 65 9.135 1.474 -3.749 1.00 0.00 H new ATOM 0 HB3 TRP A 65 10.838 1.591 -4.145 1.00 0.00 H new ATOM 0 HD1 TRP A 65 11.668 -0.608 -5.887 1.00 0.00 H new ATOM 0 HE1 TRP A 65 10.476 -1.417 -8.032 1.00 0.00 H new ATOM 0 HE3 TRP A 65 7.035 1.331 -4.941 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 7.897 -1.216 -9.142 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 5.250 0.985 -6.602 1.00 0.00 H new ATOM 0 HH2 TRP A 65 5.677 -0.272 -8.673 1.00 0.00 H new ATOM 126 N GLY A 66 7.970 -0.619 -2.820 1.00 0.00 N ATOM 127 CA GLY A 66 6.717 -0.924 -2.153 1.00 0.00 C ATOM 128 C GLY A 66 6.174 -2.289 -2.534 1.00 0.00 C ATOM 129 O GLY A 66 5.017 -2.602 -2.253 1.00 0.00 O ATOM 0 H GLY A 66 7.912 -0.570 -3.837 1.00 0.00 H new ATOM 0 HA2 GLY A 66 6.864 -0.883 -1.074 1.00 0.00 H new ATOM 0 HA3 GLY A 66 5.980 -0.161 -2.403 1.00 0.00 H new ATOM 133 N GLN A 67 7.009 -3.104 -3.174 1.00 0.00 N ATOM 134 CA GLN A 67 6.602 -4.440 -3.592 1.00 0.00 C ATOM 135 C GLN A 67 6.655 -5.417 -2.419 1.00 0.00 C ATOM 136 O GLN A 67 7.409 -5.216 -1.467 1.00 0.00 O ATOM 137 CB GLN A 67 7.500 -4.937 -4.726 1.00 0.00 C ATOM 138 CG GLN A 67 8.940 -5.181 -4.301 1.00 0.00 C ATOM 139 CD GLN A 67 9.835 -5.560 -5.464 1.00 0.00 C ATOM 140 OE1 GLN A 67 10.514 -6.586 -5.431 1.00 0.00 O ATOM 141 NE2 GLN A 67 9.841 -4.730 -6.501 1.00 0.00 N ATOM 0 H GLN A 67 7.970 -2.862 -3.414 1.00 0.00 H new ATOM 0 HA GLN A 67 5.574 -4.385 -3.949 1.00 0.00 H new ATOM 0 HB2 GLN A 67 7.086 -5.863 -5.126 1.00 0.00 H new ATOM 0 HB3 GLN A 67 7.488 -4.206 -5.535 1.00 0.00 H new ATOM 0 HG2 GLN A 67 9.331 -4.282 -3.824 1.00 0.00 H new ATOM 0 HG3 GLN A 67 8.965 -5.975 -3.554 1.00 0.00 H new ATOM 0 HE21 GLN A 67 9.262 -3.890 -6.486 1.00 0.00 H new ATOM 0 HE22 GLN A 67 10.425 -4.932 -7.313 1.00 0.00 H new ATOM 150 N PRO A 68 5.853 -6.494 -2.473 1.00 0.00 N ATOM 151 CA PRO A 68 5.816 -7.504 -1.411 1.00 0.00 C ATOM 152 C PRO A 68 7.106 -8.311 -1.338 1.00 0.00 C ATOM 153 O PRO A 68 7.789 -8.503 -2.344 1.00 0.00 O ATOM 154 CB PRO A 68 4.644 -8.403 -1.810 1.00 0.00 C ATOM 155 CG PRO A 68 4.515 -8.230 -3.284 1.00 0.00 C ATOM 156 CD PRO A 68 4.924 -6.812 -3.573 1.00 0.00 C ATOM 0 HA PRO A 68 5.704 -7.053 -0.425 1.00 0.00 H new ATOM 0 HB2 PRO A 68 4.837 -9.444 -1.549 1.00 0.00 H new ATOM 0 HB3 PRO A 68 3.728 -8.111 -1.296 1.00 0.00 H new ATOM 0 HG2 PRO A 68 5.152 -8.936 -3.817 1.00 0.00 H new ATOM 0 HG3 PRO A 68 3.492 -8.415 -3.610 1.00 0.00 H new ATOM 0 HD2 PRO A 68 5.408 -6.724 -4.546 1.00 0.00 H new ATOM 0 HD3 PRO A 68 4.066 -6.140 -3.581 1.00 0.00 H new ATOM 164 N HIS A 69 7.434 -8.786 -0.141 1.00 0.00 N ATOM 165 CA HIS A 69 8.642 -9.576 0.064 1.00 0.00 C ATOM 166 C HIS A 69 8.332 -11.068 0.014 1.00 0.00 C ATOM 167 O HIS A 69 9.173 -11.874 -0.382 1.00 0.00 O ATOM 168 CB HIS A 69 9.287 -9.220 1.405 1.00 0.00 C ATOM 169 CG HIS A 69 10.568 -9.950 1.665 1.00 0.00 C ATOM 170 ND1 HIS A 69 11.137 -10.051 2.917 1.00 0.00 N ATOM 171 CD2 HIS A 69 11.394 -10.619 0.824 1.00 0.00 C ATOM 172 CE1 HIS A 69 12.255 -10.749 2.837 1.00 0.00 C ATOM 173 NE2 HIS A 69 12.433 -11.106 1.578 1.00 0.00 N ATOM 0 H HIS A 69 6.880 -8.637 0.702 1.00 0.00 H new ATOM 0 HA HIS A 69 9.340 -9.343 -0.740 1.00 0.00 H new ATOM 0 HB2 HIS A 69 9.477 -8.147 1.434 1.00 0.00 H new ATOM 0 HB3 HIS A 69 8.583 -9.441 2.207 1.00 0.00 H new ATOM 0 HD2 HIS A 69 11.260 -10.745 -0.240 1.00 0.00 H new ATOM 0 HE1 HIS A 69 12.912 -10.987 3.661 1.00 0.00 H new ATOM 0 HE2 HIS A 69 13.216 -11.655 1.223 1.00 0.00 H new ATOM 182 N GLY A 70 7.118 -11.429 0.418 1.00 0.00 N ATOM 183 CA GLY A 70 6.719 -12.824 0.412 1.00 0.00 C ATOM 184 C GLY A 70 5.237 -13.005 0.680 1.00 0.00 C ATOM 185 O GLY A 70 4.834 -13.946 1.363 1.00 0.00 O ATOM 0 H GLY A 70 6.404 -10.780 0.749 1.00 0.00 H new ATOM 0 HA2 GLY A 70 6.967 -13.265 -0.553 1.00 0.00 H new ATOM 0 HA3 GLY A 70 7.290 -13.365 1.166 1.00 0.00 H new ATOM 189 N GLY A 71 4.425 -12.101 0.141 1.00 0.00 N ATOM 190 CA GLY A 71 2.990 -12.184 0.337 1.00 0.00 C ATOM 191 C GLY A 71 2.247 -11.040 -0.324 1.00 0.00 C ATOM 192 O GLY A 71 1.723 -11.186 -1.428 1.00 0.00 O ATOM 0 H GLY A 71 4.735 -11.313 -0.428 1.00 0.00 H new ATOM 0 HA2 GLY A 71 2.626 -13.130 -0.064 1.00 0.00 H new ATOM 0 HA3 GLY A 71 2.772 -12.186 1.405 1.00 0.00 H new ATOM 196 N GLY A 72 2.198 -9.897 0.355 1.00 0.00 N ATOM 197 CA GLY A 72 1.510 -8.741 -0.188 1.00 0.00 C ATOM 198 C GLY A 72 1.795 -7.475 0.596 1.00 0.00 C ATOM 199 O GLY A 72 2.811 -7.377 1.284 1.00 0.00 O ATOM 0 H GLY A 72 2.623 -9.752 1.271 1.00 0.00 H new ATOM 0 HA2 GLY A 72 1.811 -8.597 -1.226 1.00 0.00 H new ATOM 0 HA3 GLY A 72 0.436 -8.929 -0.190 1.00 0.00 H new ATOM 203 N TRP A 73 0.898 -6.502 0.484 1.00 0.00 N ATOM 204 CA TRP A 73 1.057 -5.228 1.179 1.00 0.00 C ATOM 205 C TRP A 73 -0.300 -4.653 1.568 1.00 0.00 C ATOM 206 O TRP A 73 -0.715 -4.737 2.724 1.00 0.00 O ATOM 207 CB TRP A 73 1.819 -4.227 0.299 1.00 0.00 C ATOM 208 CG TRP A 73 1.689 -4.499 -1.171 1.00 0.00 C ATOM 209 CD1 TRP A 73 2.168 -5.582 -1.848 1.00 0.00 C ATOM 210 CD2 TRP A 73 1.037 -3.674 -2.144 1.00 0.00 C ATOM 211 NE1 TRP A 73 1.850 -5.488 -3.179 1.00 0.00 N ATOM 212 CE2 TRP A 73 1.157 -4.324 -3.388 1.00 0.00 C ATOM 213 CE3 TRP A 73 0.362 -2.452 -2.085 1.00 0.00 C ATOM 214 CZ2 TRP A 73 0.628 -3.791 -4.561 1.00 0.00 C ATOM 215 CZ3 TRP A 73 -0.163 -1.923 -3.250 1.00 0.00 C ATOM 216 CH2 TRP A 73 -0.027 -2.592 -4.473 1.00 0.00 C ATOM 0 H TRP A 73 0.052 -6.570 -0.082 1.00 0.00 H new ATOM 0 HA TRP A 73 1.632 -5.407 2.087 1.00 0.00 H new ATOM 0 HB2 TRP A 73 1.454 -3.221 0.508 1.00 0.00 H new ATOM 0 HB3 TRP A 73 2.874 -4.246 0.572 1.00 0.00 H new ATOM 0 HD1 TRP A 73 2.718 -6.396 -1.400 1.00 0.00 H new ATOM 0 HE1 TRP A 73 2.090 -6.173 -3.896 1.00 0.00 H new ATOM 0 HE3 TRP A 73 0.252 -1.930 -1.146 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 0.731 -4.305 -5.505 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -0.686 -0.979 -3.216 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -0.448 -2.153 -5.365 1.00 0.00 H new ATOM 227 N GLY A 74 -0.986 -4.073 0.592 1.00 0.00 N ATOM 228 CA GLY A 74 -2.291 -3.493 0.842 1.00 0.00 C ATOM 229 C GLY A 74 -3.415 -4.313 0.238 1.00 0.00 C ATOM 230 O GLY A 74 -4.570 -4.191 0.647 1.00 0.00 O ATOM 0 H GLY A 74 -0.661 -3.994 -0.371 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -2.446 -3.405 1.917 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -2.321 -2.483 0.432 1.00 0.00 H new ATOM 234 N GLN A 75 -3.078 -5.151 -0.738 1.00 0.00 N ATOM 235 CA GLN A 75 -4.069 -5.993 -1.398 1.00 0.00 C ATOM 236 C GLN A 75 -4.755 -6.916 -0.394 1.00 0.00 C ATOM 237 O GLN A 75 -4.186 -7.247 0.646 1.00 0.00 O ATOM 238 CB GLN A 75 -3.410 -6.820 -2.504 1.00 0.00 C ATOM 239 CG GLN A 75 -2.420 -7.853 -1.985 1.00 0.00 C ATOM 240 CD GLN A 75 -1.505 -8.380 -3.072 1.00 0.00 C ATOM 241 OE1 GLN A 75 -1.920 -9.172 -3.918 1.00 0.00 O ATOM 242 NE2 GLN A 75 -0.252 -7.943 -3.053 1.00 0.00 N ATOM 0 H GLN A 75 -2.127 -5.265 -1.089 1.00 0.00 H new ATOM 0 HA GLN A 75 -4.824 -5.344 -1.841 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -4.185 -7.328 -3.077 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -2.895 -6.148 -3.191 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -1.818 -7.408 -1.193 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -2.967 -8.685 -1.541 1.00 0.00 H new ATOM 0 HE21 GLN A 75 0.048 -7.286 -2.333 1.00 0.00 H new ATOM 0 HE22 GLN A 75 0.411 -8.264 -3.759 1.00 0.00 H new ATOM 251 N PRO A 76 -5.993 -7.347 -0.694 1.00 0.00 N ATOM 252 CA PRO A 76 -6.754 -8.237 0.188 1.00 0.00 C ATOM 253 C PRO A 76 -6.133 -9.626 0.282 1.00 0.00 C ATOM 254 O PRO A 76 -5.461 -10.080 -0.643 1.00 0.00 O ATOM 255 CB PRO A 76 -8.131 -8.311 -0.475 1.00 0.00 C ATOM 256 CG PRO A 76 -7.883 -7.983 -1.906 1.00 0.00 C ATOM 257 CD PRO A 76 -6.745 -7.001 -1.914 1.00 0.00 C ATOM 0 HA PRO A 76 -6.782 -7.866 1.213 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -8.569 -9.303 -0.367 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -8.826 -7.604 -0.022 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -7.630 -8.879 -2.473 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -8.772 -7.554 -2.368 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -6.131 -7.104 -2.808 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -7.102 -5.971 -1.889 1.00 0.00 H new ATOM 265 N HIS A 77 -6.364 -10.298 1.406 1.00 0.00 N ATOM 266 CA HIS A 77 -5.828 -11.636 1.621 1.00 0.00 C ATOM 267 C HIS A 77 -6.925 -12.688 1.493 1.00 0.00 C ATOM 268 O HIS A 77 -6.669 -13.818 1.075 1.00 0.00 O ATOM 269 CB HIS A 77 -5.173 -11.730 3.000 1.00 0.00 C ATOM 270 CG HIS A 77 -4.103 -12.774 3.084 1.00 0.00 C ATOM 271 ND1 HIS A 77 -3.300 -12.942 4.193 1.00 0.00 N ATOM 272 CD2 HIS A 77 -3.704 -13.708 2.188 1.00 0.00 C ATOM 273 CE1 HIS A 77 -2.453 -13.933 3.975 1.00 0.00 C ATOM 274 NE2 HIS A 77 -2.678 -14.414 2.766 1.00 0.00 N ATOM 0 H HIS A 77 -6.919 -9.937 2.182 1.00 0.00 H new ATOM 0 HA HIS A 77 -5.076 -11.827 0.856 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -4.745 -10.761 3.257 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -5.940 -11.947 3.744 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -4.116 -13.868 1.203 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -1.705 -14.289 4.668 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -2.171 -15.185 2.332 1.00 0.00 H new ATOM 283 N GLY A 78 -8.147 -12.310 1.855 1.00 0.00 N ATOM 284 CA GLY A 78 -9.264 -13.233 1.773 1.00 0.00 C ATOM 285 C GLY A 78 -10.445 -12.648 1.022 1.00 0.00 C ATOM 286 O GLY A 78 -11.594 -12.999 1.290 1.00 0.00 O ATOM 0 H GLY A 78 -8.383 -11.381 2.204 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -8.940 -14.148 1.278 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -9.578 -13.509 2.780 1.00 0.00 H new ATOM 290 N GLY A 79 -10.161 -11.754 0.081 1.00 0.00 N ATOM 291 CA GLY A 79 -11.219 -11.135 -0.696 1.00 0.00 C ATOM 292 C GLY A 79 -11.611 -9.773 -0.159 1.00 0.00 C ATOM 293 O GLY A 79 -12.436 -9.669 0.748 1.00 0.00 O ATOM 0 H GLY A 79 -9.218 -11.447 -0.157 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -10.894 -11.034 -1.731 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -12.093 -11.787 -0.698 1.00 0.00 H new ATOM 297 N GLY A 80 -11.018 -8.724 -0.721 1.00 0.00 N ATOM 298 CA GLY A 80 -11.323 -7.375 -0.281 1.00 0.00 C ATOM 299 C GLY A 80 -10.967 -7.145 1.174 1.00 0.00 C ATOM 300 O GLY A 80 -10.306 -7.974 1.799 1.00 0.00 O ATOM 0 H GLY A 80 -10.332 -8.784 -1.473 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -10.780 -6.662 -0.902 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -12.385 -7.180 -0.427 1.00 0.00 H new ATOM 304 N TRP A 81 -11.399 -6.009 1.711 1.00 0.00 N ATOM 305 CA TRP A 81 -11.117 -5.661 3.099 1.00 0.00 C ATOM 306 C TRP A 81 -12.267 -4.860 3.699 1.00 0.00 C ATOM 307 O TRP A 81 -13.090 -5.395 4.443 1.00 0.00 O ATOM 308 CB TRP A 81 -9.810 -4.862 3.200 1.00 0.00 C ATOM 309 CG TRP A 81 -9.469 -4.105 1.949 1.00 0.00 C ATOM 310 CD1 TRP A 81 -9.157 -4.637 0.731 1.00 0.00 C ATOM 311 CD2 TRP A 81 -9.407 -2.683 1.793 1.00 0.00 C ATOM 312 NE1 TRP A 81 -8.908 -3.634 -0.173 1.00 0.00 N ATOM 313 CE2 TRP A 81 -9.054 -2.425 0.455 1.00 0.00 C ATOM 314 CE3 TRP A 81 -9.617 -1.602 2.655 1.00 0.00 C ATOM 315 CZ2 TRP A 81 -8.905 -1.132 -0.040 1.00 0.00 C ATOM 316 CZ3 TRP A 81 -9.469 -0.319 2.162 1.00 0.00 C ATOM 317 CH2 TRP A 81 -9.117 -0.093 0.825 1.00 0.00 C ATOM 0 H TRP A 81 -11.947 -5.313 1.205 1.00 0.00 H new ATOM 0 HA TRP A 81 -11.007 -6.587 3.664 1.00 0.00 H new ATOM 0 HB2 TRP A 81 -9.887 -4.160 4.030 1.00 0.00 H new ATOM 0 HB3 TRP A 81 -8.994 -5.545 3.435 1.00 0.00 H new ATOM 0 HD1 TRP A 81 -9.113 -5.693 0.511 1.00 0.00 H new ATOM 0 HE1 TRP A 81 -8.656 -3.767 -1.152 1.00 0.00 H new ATOM 0 HE3 TRP A 81 -9.890 -1.766 3.687 1.00 0.00 H new ATOM 0 HZ2 TRP A 81 -8.632 -0.955 -1.070 1.00 0.00 H new ATOM 0 HZ3 TRP A 81 -9.627 0.524 2.819 1.00 0.00 H new ATOM 0 HH2 TRP A 81 -9.011 0.921 0.470 1.00 0.00 H new ATOM 328 N GLY A 82 -12.319 -3.577 3.367 1.00 0.00 N ATOM 329 CA GLY A 82 -13.373 -2.718 3.874 1.00 0.00 C ATOM 330 C GLY A 82 -14.283 -2.201 2.776 1.00 0.00 C ATOM 331 O GLY A 82 -15.073 -1.283 2.998 1.00 0.00 O ATOM 0 H GLY A 82 -11.648 -3.114 2.754 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -13.967 -3.269 4.603 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -12.927 -1.873 4.399 1.00 0.00 H new ATOM 335 N GLN A 83 -14.175 -2.791 1.587 1.00 0.00 N ATOM 336 CA GLN A 83 -14.998 -2.380 0.455 1.00 0.00 C ATOM 337 C GLN A 83 -16.262 -3.232 0.363 1.00 0.00 C ATOM 338 O GLN A 83 -16.284 -4.375 0.823 1.00 0.00 O ATOM 339 CB GLN A 83 -14.200 -2.487 -0.846 1.00 0.00 C ATOM 340 CG GLN A 83 -13.831 -3.914 -1.220 1.00 0.00 C ATOM 341 CD GLN A 83 -12.798 -3.977 -2.328 1.00 0.00 C ATOM 342 OE1 GLN A 83 -11.694 -4.489 -2.135 1.00 0.00 O ATOM 343 NE2 GLN A 83 -13.151 -3.456 -3.497 1.00 0.00 N ATOM 0 H GLN A 83 -13.527 -3.553 1.384 1.00 0.00 H new ATOM 0 HA GLN A 83 -15.293 -1.342 0.609 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -14.782 -2.047 -1.656 1.00 0.00 H new ATOM 0 HB3 GLN A 83 -13.288 -1.898 -0.752 1.00 0.00 H new ATOM 0 HG2 GLN A 83 -13.446 -4.429 -0.340 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -14.728 -4.447 -1.534 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -14.076 -3.042 -3.612 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -12.497 -3.470 -4.280 1.00 0.00 H new ATOM 352 N PRO A 84 -17.334 -2.688 -0.236 1.00 0.00 N ATOM 353 CA PRO A 84 -18.604 -3.405 -0.387 1.00 0.00 C ATOM 354 C PRO A 84 -18.481 -4.609 -1.313 1.00 0.00 C ATOM 355 O PRO A 84 -17.684 -4.606 -2.250 1.00 0.00 O ATOM 356 CB PRO A 84 -19.542 -2.358 -0.994 1.00 0.00 C ATOM 357 CG PRO A 84 -18.641 -1.368 -1.647 1.00 0.00 C ATOM 358 CD PRO A 84 -17.393 -1.332 -0.812 1.00 0.00 C ATOM 0 HA PRO A 84 -18.956 -3.808 0.562 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -20.223 -2.809 -1.716 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -20.157 -1.887 -0.227 1.00 0.00 H new ATOM 0 HG2 PRO A 84 -18.416 -1.662 -2.672 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -19.109 -0.385 -1.692 1.00 0.00 H new ATOM 0 HD2 PRO A 84 -16.512 -1.112 -1.414 1.00 0.00 H new ATOM 0 HD3 PRO A 84 -17.449 -0.567 -0.037 1.00 0.00 H new ATOM 366 N HIS A 85 -19.280 -5.637 -1.046 1.00 0.00 N ATOM 367 CA HIS A 85 -19.263 -6.848 -1.857 1.00 0.00 C ATOM 368 C HIS A 85 -20.423 -6.852 -2.848 1.00 0.00 C ATOM 369 O HIS A 85 -20.317 -7.415 -3.939 1.00 0.00 O ATOM 370 CB HIS A 85 -19.338 -8.088 -0.962 1.00 0.00 C ATOM 371 CG HIS A 85 -18.004 -8.540 -0.456 1.00 0.00 C ATOM 372 ND1 HIS A 85 -17.763 -8.836 0.870 1.00 0.00 N ATOM 373 CD2 HIS A 85 -16.834 -8.748 -1.104 1.00 0.00 C ATOM 374 CE1 HIS A 85 -16.503 -9.206 1.014 1.00 0.00 C ATOM 375 NE2 HIS A 85 -15.918 -9.161 -0.168 1.00 0.00 N ATOM 0 H HIS A 85 -19.947 -5.655 -0.274 1.00 0.00 H new ATOM 0 HA HIS A 85 -18.328 -6.869 -2.417 1.00 0.00 H new ATOM 0 HB2 HIS A 85 -19.987 -7.875 -0.112 1.00 0.00 H new ATOM 0 HB3 HIS A 85 -19.801 -8.902 -1.520 1.00 0.00 H new ATOM 0 HD2 HIS A 85 -16.654 -8.614 -2.160 1.00 0.00 H new ATOM 0 HE1 HIS A 85 -16.032 -9.496 1.941 1.00 0.00 H new ATOM 0 HE2 HIS A 85 -14.943 -9.395 -0.356 1.00 0.00 H new ATOM 384 N GLY A 86 -21.527 -6.222 -2.462 1.00 0.00 N ATOM 385 CA GLY A 86 -22.690 -6.164 -3.329 1.00 0.00 C ATOM 386 C GLY A 86 -22.947 -4.768 -3.862 1.00 0.00 C ATOM 387 O GLY A 86 -23.512 -4.603 -4.943 1.00 0.00 O ATOM 0 H GLY A 86 -21.638 -5.750 -1.564 1.00 0.00 H new ATOM 0 HA2 GLY A 86 -22.550 -6.849 -4.165 1.00 0.00 H new ATOM 0 HA3 GLY A 86 -23.567 -6.507 -2.779 1.00 0.00 H new ATOM 391 N GLY A 87 -22.532 -3.760 -3.101 1.00 0.00 N ATOM 392 CA GLY A 87 -22.729 -2.385 -3.519 1.00 0.00 C ATOM 393 C GLY A 87 -22.322 -1.387 -2.453 1.00 0.00 C ATOM 394 O GLY A 87 -21.682 -0.379 -2.749 1.00 0.00 O ATOM 0 H GLY A 87 -22.063 -3.872 -2.202 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -22.152 -2.199 -4.425 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -23.778 -2.233 -3.772 1.00 0.00 H new ATOM 398 N GLY A 88 -22.697 -1.668 -1.209 1.00 0.00 N ATOM 399 CA GLY A 88 -22.358 -0.778 -0.114 1.00 0.00 C ATOM 400 C GLY A 88 -22.295 -1.494 1.221 1.00 0.00 C ATOM 401 O GLY A 88 -22.146 -2.714 1.272 1.00 0.00 O ATOM 0 H GLY A 88 -23.229 -2.496 -0.940 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -21.395 -0.309 -0.316 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -23.097 0.022 -0.059 1.00 0.00 H new ATOM 405 N TRP A 89 -22.400 -0.729 2.302 1.00 0.00 N ATOM 406 CA TRP A 89 -22.345 -1.291 3.647 1.00 0.00 C ATOM 407 C TRP A 89 -23.238 -0.499 4.598 1.00 0.00 C ATOM 408 O TRP A 89 -24.352 -0.917 4.914 1.00 0.00 O ATOM 409 CB TRP A 89 -20.900 -1.302 4.167 1.00 0.00 C ATOM 410 CG TRP A 89 -20.029 -0.251 3.542 1.00 0.00 C ATOM 411 CD1 TRP A 89 -19.652 -0.175 2.231 1.00 0.00 C ATOM 412 CD2 TRP A 89 -19.427 0.870 4.199 1.00 0.00 C ATOM 413 NE1 TRP A 89 -18.860 0.927 2.032 1.00 0.00 N ATOM 414 CE2 TRP A 89 -18.704 1.585 3.224 1.00 0.00 C ATOM 415 CE3 TRP A 89 -19.431 1.342 5.515 1.00 0.00 C ATOM 416 CZ2 TRP A 89 -17.993 2.744 3.525 1.00 0.00 C ATOM 417 CZ3 TRP A 89 -18.724 2.492 5.812 1.00 0.00 C ATOM 418 CH2 TRP A 89 -18.014 3.182 4.821 1.00 0.00 C ATOM 0 H TRP A 89 -22.524 0.283 2.273 1.00 0.00 H new ATOM 0 HA TRP A 89 -22.709 -2.317 3.602 1.00 0.00 H new ATOM 0 HB2 TRP A 89 -20.910 -1.158 5.247 1.00 0.00 H new ATOM 0 HB3 TRP A 89 -20.463 -2.283 3.980 1.00 0.00 H new ATOM 0 HD1 TRP A 89 -19.936 -0.880 1.463 1.00 0.00 H new ATOM 0 HE1 TRP A 89 -18.453 1.211 1.141 1.00 0.00 H new ATOM 0 HE3 TRP A 89 -19.977 0.818 6.286 1.00 0.00 H new ATOM 0 HZ2 TRP A 89 -17.445 3.278 2.763 1.00 0.00 H new ATOM 0 HZ3 TRP A 89 -18.719 2.865 6.826 1.00 0.00 H new ATOM 0 HH2 TRP A 89 -17.472 4.078 5.085 1.00 0.00 H new ATOM 429 N GLY A 90 -22.740 0.646 5.044 1.00 0.00 N ATOM 430 CA GLY A 90 -23.499 1.487 5.949 1.00 0.00 C ATOM 431 C GLY A 90 -23.382 2.957 5.599 1.00 0.00 C ATOM 432 O GLY A 90 -23.600 3.825 6.445 1.00 0.00 O ATOM 0 H GLY A 90 -21.820 1.009 4.794 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -24.548 1.192 5.923 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -23.148 1.329 6.969 1.00 0.00 H new ATOM 436 N GLN A 91 -23.034 3.238 4.346 1.00 0.00 N ATOM 437 CA GLN A 91 -22.884 4.611 3.881 1.00 0.00 C ATOM 438 C GLN A 91 -24.235 5.317 3.822 1.00 0.00 C ATOM 439 O GLN A 91 -25.144 4.918 4.582 1.00 0.00 O ATOM 440 CB GLN A 91 -22.223 4.634 2.500 1.00 0.00 C ATOM 441 CG GLN A 91 -21.110 3.611 2.337 1.00 0.00 C ATOM 442 CD GLN A 91 -20.240 3.883 1.126 1.00 0.00 C ATOM 443 OE1 GLN A 91 -20.057 3.017 0.271 1.00 0.00 O ATOM 444 NE2 GLN A 91 -19.697 5.093 1.047 1.00 0.00 N ATOM 0 H GLN A 91 -22.851 2.531 3.634 1.00 0.00 H new ATOM 0 HA GLN A 91 -22.248 5.141 4.590 1.00 0.00 H new ATOM 0 HB2 GLN A 91 -22.984 4.454 1.740 1.00 0.00 H new ATOM 0 HB3 GLN A 91 -21.819 5.630 2.317 1.00 0.00 H new ATOM 0 HG2 GLN A 91 -20.489 3.610 3.233 1.00 0.00 H new ATOM 0 HG3 GLN A 91 -21.546 2.616 2.250 1.00 0.00 H new ATOM 0 HE21 GLN A 91 -19.875 5.781 1.779 1.00 0.00 H new ATOM 0 HE22 GLN A 91 -19.102 5.334 0.255 1.00 0.00 H new TER 453 GLN A 91