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= -0.124 X(o=-0.12,f=0) USER MOD Single : A 61 HIS : no HD1:sc= -0.779 K(o=-0.78,f=-0.054) USER MOD Single : A 67 GLN : amide:sc= 0.228 X(o=0.23,f=0) USER MOD Single : A 69 HIS : no HD1:sc= -0.703 X(o=-0.7,f=-0.27) USER MOD Single : A 75 GLN : amide:sc= -0.218 X(o=-0.22,f=-0.0026) USER MOD Single : A 77 HIS : no HD1:sc= -0.172 X(o=-0.17,f=-0.039) USER MOD Single : A 83 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 85 HIS : no HD1:sc= -0.439 X(o=-0.44,f=-0.36) USER MOD Single : A 91 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 57 18.867 1.317 -3.176 1.00 0.00 N ATOM 2 CA TRP A 57 19.814 0.577 -4.051 1.00 0.00 C ATOM 3 C TRP A 57 19.069 -0.303 -5.050 1.00 0.00 C ATOM 4 O TRP A 57 17.916 -0.671 -4.827 1.00 0.00 O ATOM 5 CB TRP A 57 20.725 -0.278 -3.169 1.00 0.00 C ATOM 6 CG TRP A 57 21.802 -0.987 -3.933 1.00 0.00 C ATOM 7 CD1 TRP A 57 22.109 -2.316 -3.873 1.00 0.00 C ATOM 8 CD2 TRP A 57 22.714 -0.407 -4.874 1.00 0.00 C ATOM 9 NE1 TRP A 57 23.155 -2.597 -4.717 1.00 0.00 N ATOM 10 CE2 TRP A 57 23.544 -1.441 -5.343 1.00 0.00 C ATOM 11 CE3 TRP A 57 22.908 0.888 -5.363 1.00 0.00 C ATOM 12 CZ2 TRP A 57 24.553 -1.221 -6.278 1.00 0.00 C ATOM 13 CZ3 TRP A 57 23.910 1.105 -6.292 1.00 0.00 C ATOM 14 CH2 TRP A 57 24.720 0.055 -6.740 1.00 0.00 C ATOM 0 HA TRP A 57 20.407 1.291 -4.622 1.00 0.00 H new ATOM 0 HB2 TRP A 57 21.185 0.357 -2.412 1.00 0.00 H new ATOM 0 HB3 TRP A 57 20.119 -1.015 -2.641 1.00 0.00 H new ATOM 0 HD1 TRP A 57 21.603 -3.041 -3.252 1.00 0.00 H new ATOM 0 HE1 TRP A 57 23.574 -3.516 -4.856 1.00 0.00 H new ATOM 0 HE3 TRP A 57 22.288 1.704 -5.022 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 25.180 -2.029 -6.625 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 24.070 2.101 -6.678 1.00 0.00 H new ATOM 0 HH2 TRP A 57 25.493 0.257 -7.466 1.00 0.00 H new ATOM 25 N GLY A 58 19.736 -0.636 -6.151 1.00 0.00 N ATOM 26 CA GLY A 58 19.122 -1.470 -7.168 1.00 0.00 C ATOM 27 C GLY A 58 18.637 -2.798 -6.619 1.00 0.00 C ATOM 28 O GLY A 58 17.702 -3.394 -7.152 1.00 0.00 O ATOM 0 H GLY A 58 20.691 -0.343 -6.357 1.00 0.00 H new ATOM 0 HA2 GLY A 58 18.282 -0.936 -7.612 1.00 0.00 H new ATOM 0 HA3 GLY A 58 19.842 -1.652 -7.966 1.00 0.00 H new ATOM 32 N GLN A 59 19.277 -3.264 -5.550 1.00 0.00 N ATOM 33 CA GLN A 59 18.903 -4.530 -4.930 1.00 0.00 C ATOM 34 C GLN A 59 18.809 -4.385 -3.413 1.00 0.00 C ATOM 35 O GLN A 59 19.453 -3.519 -2.821 1.00 0.00 O ATOM 36 CB GLN A 59 19.920 -5.617 -5.290 1.00 0.00 C ATOM 37 CG GLN A 59 21.294 -5.396 -4.681 1.00 0.00 C ATOM 38 CD GLN A 59 22.263 -6.515 -5.004 1.00 0.00 C ATOM 39 OE1 GLN A 59 23.356 -6.278 -5.518 1.00 0.00 O ATOM 40 NE2 GLN A 59 21.865 -7.748 -4.704 1.00 0.00 N ATOM 0 H GLN A 59 20.055 -2.785 -5.097 1.00 0.00 H new ATOM 0 HA GLN A 59 17.923 -4.819 -5.310 1.00 0.00 H new ATOM 0 HB2 GLN A 59 19.538 -6.583 -4.960 1.00 0.00 H new ATOM 0 HB3 GLN A 59 20.017 -5.666 -6.375 1.00 0.00 H new ATOM 0 HG2 GLN A 59 21.701 -4.452 -5.045 1.00 0.00 H new ATOM 0 HG3 GLN A 59 21.197 -5.306 -3.599 1.00 0.00 H new ATOM 0 HE21 GLN A 59 20.950 -7.899 -4.279 1.00 0.00 H new ATOM 0 HE22 GLN A 59 22.474 -8.542 -4.899 1.00 0.00 H new ATOM 49 N PRO A 60 18.000 -5.239 -2.759 1.00 0.00 N ATOM 50 CA PRO A 60 17.825 -5.201 -1.304 1.00 0.00 C ATOM 51 C PRO A 60 19.095 -5.595 -0.558 1.00 0.00 C ATOM 52 O PRO A 60 19.891 -6.396 -1.047 1.00 0.00 O ATOM 53 CB PRO A 60 16.717 -6.226 -1.047 1.00 0.00 C ATOM 54 CG PRO A 60 16.768 -7.145 -2.218 1.00 0.00 C ATOM 55 CD PRO A 60 17.196 -6.303 -3.387 1.00 0.00 C ATOM 0 HA PRO A 60 17.585 -4.198 -0.951 1.00 0.00 H new ATOM 0 HB2 PRO A 60 16.885 -6.764 -0.114 1.00 0.00 H new ATOM 0 HB3 PRO A 60 15.743 -5.743 -0.965 1.00 0.00 H new ATOM 0 HG2 PRO A 60 17.472 -7.959 -2.045 1.00 0.00 H new ATOM 0 HG3 PRO A 60 15.794 -7.599 -2.400 1.00 0.00 H new ATOM 0 HD2 PRO A 60 17.780 -6.878 -4.105 1.00 0.00 H new ATOM 0 HD3 PRO A 60 16.340 -5.896 -3.925 1.00 0.00 H new ATOM 63 N HIS A 61 19.275 -5.029 0.630 1.00 0.00 N ATOM 64 CA HIS A 61 20.447 -5.321 1.446 1.00 0.00 C ATOM 65 C HIS A 61 20.124 -6.376 2.501 1.00 0.00 C ATOM 66 O HIS A 61 20.988 -7.156 2.898 1.00 0.00 O ATOM 67 CB HIS A 61 20.956 -4.047 2.122 1.00 0.00 C ATOM 68 CG HIS A 61 22.275 -4.220 2.809 1.00 0.00 C ATOM 69 ND1 HIS A 61 23.426 -3.578 2.402 1.00 0.00 N ATOM 70 CD2 HIS A 61 22.624 -4.968 3.883 1.00 0.00 C ATOM 71 CE1 HIS A 61 24.425 -3.924 3.194 1.00 0.00 C ATOM 72 NE2 HIS A 61 23.964 -4.765 4.101 1.00 0.00 N ATOM 0 H HIS A 61 18.624 -4.365 1.049 1.00 0.00 H new ATOM 0 HA HIS A 61 21.226 -5.712 0.792 1.00 0.00 H new ATOM 0 HB2 HIS A 61 21.046 -3.260 1.374 1.00 0.00 H new ATOM 0 HB3 HIS A 61 20.217 -3.712 2.850 1.00 0.00 H new ATOM 0 HD2 HIS A 61 21.970 -5.605 4.460 1.00 0.00 H new ATOM 0 HE1 HIS A 61 25.445 -3.578 3.113 1.00 0.00 H new ATOM 0 HE2 HIS A 61 24.515 -5.195 4.844 1.00 0.00 H new ATOM 81 N GLY A 62 18.872 -6.391 2.950 1.00 0.00 N ATOM 82 CA GLY A 62 18.456 -7.352 3.953 1.00 0.00 C ATOM 83 C GLY A 62 17.451 -8.353 3.416 1.00 0.00 C ATOM 84 O GLY A 62 17.375 -9.484 3.895 1.00 0.00 O ATOM 0 H GLY A 62 18.139 -5.754 2.636 1.00 0.00 H new ATOM 0 HA2 GLY A 62 19.331 -7.885 4.326 1.00 0.00 H new ATOM 0 HA3 GLY A 62 18.020 -6.823 4.800 1.00 0.00 H new ATOM 88 N GLY A 63 16.679 -7.936 2.418 1.00 0.00 N ATOM 89 CA GLY A 63 15.686 -8.816 1.832 1.00 0.00 C ATOM 90 C GLY A 63 14.892 -8.145 0.729 1.00 0.00 C ATOM 91 O GLY A 63 14.784 -8.673 -0.378 1.00 0.00 O ATOM 0 H GLY A 63 16.724 -7.004 2.005 1.00 0.00 H new ATOM 0 HA2 GLY A 63 16.181 -9.701 1.432 1.00 0.00 H new ATOM 0 HA3 GLY A 63 15.003 -9.157 2.610 1.00 0.00 H new ATOM 95 N GLY A 64 14.332 -6.978 1.031 1.00 0.00 N ATOM 96 CA GLY A 64 13.550 -6.254 0.046 1.00 0.00 C ATOM 97 C GLY A 64 13.656 -4.750 0.210 1.00 0.00 C ATOM 98 O GLY A 64 14.609 -4.250 0.807 1.00 0.00 O ATOM 0 H GLY A 64 14.406 -6.521 1.940 1.00 0.00 H new ATOM 0 HA2 GLY A 64 13.884 -6.531 -0.954 1.00 0.00 H new ATOM 0 HA3 GLY A 64 12.505 -6.552 0.127 1.00 0.00 H new ATOM 102 N TRP A 65 12.678 -4.031 -0.328 1.00 0.00 N ATOM 103 CA TRP A 65 12.664 -2.573 -0.249 1.00 0.00 C ATOM 104 C TRP A 65 11.234 -2.051 -0.172 1.00 0.00 C ATOM 105 O TRP A 65 10.751 -1.686 0.900 1.00 0.00 O ATOM 106 CB TRP A 65 13.382 -1.963 -1.461 1.00 0.00 C ATOM 107 CG TRP A 65 13.377 -2.849 -2.673 1.00 0.00 C ATOM 108 CD1 TRP A 65 14.002 -4.055 -2.806 1.00 0.00 C ATOM 109 CD2 TRP A 65 12.716 -2.599 -3.919 1.00 0.00 C ATOM 110 NE1 TRP A 65 13.767 -4.573 -4.055 1.00 0.00 N ATOM 111 CE2 TRP A 65 12.981 -3.698 -4.759 1.00 0.00 C ATOM 112 CE3 TRP A 65 11.925 -1.555 -4.406 1.00 0.00 C ATOM 113 CZ2 TRP A 65 12.483 -3.781 -6.056 1.00 0.00 C ATOM 114 CZ3 TRP A 65 11.432 -1.638 -5.694 1.00 0.00 C ATOM 115 CH2 TRP A 65 11.713 -2.744 -6.507 1.00 0.00 C ATOM 0 H TRP A 65 11.883 -4.433 -0.824 1.00 0.00 H new ATOM 0 HA TRP A 65 13.191 -2.277 0.658 1.00 0.00 H new ATOM 0 HB2 TRP A 65 12.908 -1.014 -1.713 1.00 0.00 H new ATOM 0 HB3 TRP A 65 14.414 -1.742 -1.188 1.00 0.00 H new ATOM 0 HD1 TRP A 65 14.595 -4.532 -2.040 1.00 0.00 H new ATOM 0 HE1 TRP A 65 14.120 -5.464 -4.403 1.00 0.00 H new ATOM 0 HE3 TRP A 65 11.703 -0.699 -3.787 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 12.697 -4.633 -6.684 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 10.820 -0.837 -6.081 1.00 0.00 H new ATOM 0 HH2 TRP A 65 11.314 -2.779 -7.510 1.00 0.00 H new ATOM 126 N GLY A 66 10.563 -2.021 -1.316 1.00 0.00 N ATOM 127 CA GLY A 66 9.193 -1.547 -1.364 1.00 0.00 C ATOM 128 C GLY A 66 8.204 -2.662 -1.644 1.00 0.00 C ATOM 129 O GLY A 66 7.016 -2.535 -1.346 1.00 0.00 O ATOM 0 H GLY A 66 10.944 -2.317 -2.214 1.00 0.00 H new ATOM 0 HA2 GLY A 66 8.942 -1.073 -0.415 1.00 0.00 H new ATOM 0 HA3 GLY A 66 9.103 -0.783 -2.136 1.00 0.00 H new ATOM 133 N GLN A 67 8.693 -3.756 -2.220 1.00 0.00 N ATOM 134 CA GLN A 67 7.841 -4.897 -2.539 1.00 0.00 C ATOM 135 C GLN A 67 7.210 -5.475 -1.276 1.00 0.00 C ATOM 136 O GLN A 67 7.758 -5.344 -0.181 1.00 0.00 O ATOM 137 CB GLN A 67 8.651 -5.978 -3.257 1.00 0.00 C ATOM 138 CG GLN A 67 9.786 -6.545 -2.421 1.00 0.00 C ATOM 139 CD GLN A 67 10.714 -7.435 -3.224 1.00 0.00 C ATOM 140 OE1 GLN A 67 10.543 -8.654 -3.264 1.00 0.00 O ATOM 141 NE2 GLN A 67 11.704 -6.829 -3.868 1.00 0.00 N ATOM 0 H GLN A 67 9.673 -3.877 -2.475 1.00 0.00 H new ATOM 0 HA GLN A 67 7.044 -4.551 -3.197 1.00 0.00 H new ATOM 0 HB2 GLN A 67 7.983 -6.790 -3.545 1.00 0.00 H new ATOM 0 HB3 GLN A 67 9.062 -5.562 -4.177 1.00 0.00 H new ATOM 0 HG2 GLN A 67 10.359 -5.725 -1.989 1.00 0.00 H new ATOM 0 HG3 GLN A 67 9.370 -7.115 -1.590 1.00 0.00 H new ATOM 0 HE21 GLN A 67 11.808 -5.816 -3.807 1.00 0.00 H new ATOM 0 HE22 GLN A 67 12.361 -7.376 -4.424 1.00 0.00 H new ATOM 150 N PRO A 68 6.042 -6.127 -1.410 1.00 0.00 N ATOM 151 CA PRO A 68 5.335 -6.728 -0.275 1.00 0.00 C ATOM 152 C PRO A 68 6.198 -7.739 0.472 1.00 0.00 C ATOM 153 O PRO A 68 7.073 -8.377 -0.112 1.00 0.00 O ATOM 154 CB PRO A 68 4.128 -7.428 -0.916 1.00 0.00 C ATOM 155 CG PRO A 68 4.438 -7.507 -2.372 1.00 0.00 C ATOM 156 CD PRO A 68 5.320 -6.330 -2.675 1.00 0.00 C ATOM 0 HA PRO A 68 5.058 -5.979 0.467 1.00 0.00 H new ATOM 0 HB2 PRO A 68 3.980 -8.421 -0.492 1.00 0.00 H new ATOM 0 HB3 PRO A 68 3.210 -6.867 -0.740 1.00 0.00 H new ATOM 0 HG2 PRO A 68 4.941 -8.443 -2.613 1.00 0.00 H new ATOM 0 HG3 PRO A 68 3.525 -7.473 -2.967 1.00 0.00 H new ATOM 0 HD2 PRO A 68 6.001 -6.537 -3.500 1.00 0.00 H new ATOM 0 HD3 PRO A 68 4.739 -5.451 -2.954 1.00 0.00 H new ATOM 164 N HIS A 69 5.943 -7.881 1.769 1.00 0.00 N ATOM 165 CA HIS A 69 6.695 -8.816 2.600 1.00 0.00 C ATOM 166 C HIS A 69 5.762 -9.730 3.393 1.00 0.00 C ATOM 167 O HIS A 69 6.213 -10.510 4.231 1.00 0.00 O ATOM 168 CB HIS A 69 7.610 -8.053 3.558 1.00 0.00 C ATOM 169 CG HIS A 69 8.632 -8.918 4.227 1.00 0.00 C ATOM 170 ND1 HIS A 69 9.344 -8.520 5.339 1.00 0.00 N ATOM 171 CD2 HIS A 69 9.062 -10.169 3.936 1.00 0.00 C ATOM 172 CE1 HIS A 69 10.168 -9.487 5.702 1.00 0.00 C ATOM 173 NE2 HIS A 69 10.014 -10.499 4.867 1.00 0.00 N ATOM 0 H HIS A 69 5.221 -7.361 2.268 1.00 0.00 H new ATOM 0 HA HIS A 69 7.300 -9.437 1.939 1.00 0.00 H new ATOM 0 HB2 HIS A 69 8.120 -7.262 3.008 1.00 0.00 H new ATOM 0 HB3 HIS A 69 7.001 -7.569 4.321 1.00 0.00 H new ATOM 0 HD2 HIS A 69 8.719 -10.791 3.122 1.00 0.00 H new ATOM 0 HE1 HIS A 69 10.851 -9.455 6.538 1.00 0.00 H new ATOM 0 HE2 HIS A 69 10.521 -11.383 4.908 1.00 0.00 H new ATOM 182 N GLY A 70 4.461 -9.632 3.126 1.00 0.00 N ATOM 183 CA GLY A 70 3.498 -10.460 3.827 1.00 0.00 C ATOM 184 C GLY A 70 2.299 -10.814 2.968 1.00 0.00 C ATOM 185 O GLY A 70 1.216 -11.086 3.485 1.00 0.00 O ATOM 0 H GLY A 70 4.059 -8.995 2.438 1.00 0.00 H new ATOM 0 HA2 GLY A 70 3.986 -11.376 4.159 1.00 0.00 H new ATOM 0 HA3 GLY A 70 3.158 -9.938 4.721 1.00 0.00 H new ATOM 189 N GLY A 71 2.494 -10.812 1.653 1.00 0.00 N ATOM 190 CA GLY A 71 1.411 -11.138 0.743 1.00 0.00 C ATOM 191 C GLY A 71 0.716 -9.905 0.197 1.00 0.00 C ATOM 192 O GLY A 71 -0.447 -9.966 -0.201 1.00 0.00 O ATOM 0 H GLY A 71 3.382 -10.591 1.202 1.00 0.00 H new ATOM 0 HA2 GLY A 71 1.803 -11.727 -0.086 1.00 0.00 H new ATOM 0 HA3 GLY A 71 0.682 -11.762 1.260 1.00 0.00 H new ATOM 196 N GLY A 72 1.429 -8.783 0.177 1.00 0.00 N ATOM 197 CA GLY A 72 0.855 -7.549 -0.329 1.00 0.00 C ATOM 198 C GLY A 72 0.991 -6.402 0.652 1.00 0.00 C ATOM 199 O GLY A 72 1.809 -6.451 1.571 1.00 0.00 O ATOM 0 H GLY A 72 2.393 -8.706 0.502 1.00 0.00 H new ATOM 0 HA2 GLY A 72 1.344 -7.282 -1.266 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -0.200 -7.708 -0.554 1.00 0.00 H new ATOM 203 N TRP A 73 0.191 -5.361 0.449 1.00 0.00 N ATOM 204 CA TRP A 73 0.224 -4.185 1.312 1.00 0.00 C ATOM 205 C TRP A 73 -1.174 -3.603 1.484 1.00 0.00 C ATOM 206 O TRP A 73 -1.837 -3.837 2.494 1.00 0.00 O ATOM 207 CB TRP A 73 1.172 -3.122 0.737 1.00 0.00 C ATOM 208 CG TRP A 73 1.342 -3.214 -0.751 1.00 0.00 C ATOM 209 CD1 TRP A 73 1.898 -4.247 -1.449 1.00 0.00 C ATOM 210 CD2 TRP A 73 0.952 -2.237 -1.724 1.00 0.00 C ATOM 211 NE1 TRP A 73 1.872 -3.978 -2.793 1.00 0.00 N ATOM 212 CE2 TRP A 73 1.299 -2.748 -2.989 1.00 0.00 C ATOM 213 CE3 TRP A 73 0.342 -0.982 -1.648 1.00 0.00 C ATOM 214 CZ2 TRP A 73 1.057 -2.047 -4.167 1.00 0.00 C ATOM 215 CZ3 TRP A 73 0.102 -0.287 -2.819 1.00 0.00 C ATOM 216 CH2 TRP A 73 0.458 -0.820 -4.064 1.00 0.00 C ATOM 0 H TRP A 73 -0.490 -5.307 -0.308 1.00 0.00 H new ATOM 0 HA TRP A 73 0.594 -4.492 2.290 1.00 0.00 H new ATOM 0 HB2 TRP A 73 0.792 -2.132 0.991 1.00 0.00 H new ATOM 0 HB3 TRP A 73 2.148 -3.221 1.213 1.00 0.00 H new ATOM 0 HD1 TRP A 73 2.300 -5.146 -1.006 1.00 0.00 H new ATOM 0 HE1 TRP A 73 2.222 -4.593 -3.528 1.00 0.00 H new ATOM 0 HE3 TRP A 73 0.063 -0.563 -0.693 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 1.332 -2.456 -5.128 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -0.368 0.684 -2.773 1.00 0.00 H new ATOM 0 HH2 TRP A 73 0.256 -0.252 -4.960 1.00 0.00 H new ATOM 227 N GLY A 74 -1.617 -2.848 0.486 1.00 0.00 N ATOM 228 CA GLY A 74 -2.936 -2.247 0.538 1.00 0.00 C ATOM 229 C GLY A 74 -3.883 -2.838 -0.491 1.00 0.00 C ATOM 230 O GLY A 74 -4.936 -2.267 -0.774 1.00 0.00 O ATOM 0 H GLY A 74 -1.085 -2.641 -0.360 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -3.356 -2.384 1.535 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -2.850 -1.173 0.373 1.00 0.00 H new ATOM 234 N GLN A 75 -3.507 -3.984 -1.052 1.00 0.00 N ATOM 235 CA GLN A 75 -4.329 -4.651 -2.053 1.00 0.00 C ATOM 236 C GLN A 75 -4.984 -5.902 -1.474 1.00 0.00 C ATOM 237 O GLN A 75 -4.469 -6.502 -0.530 1.00 0.00 O ATOM 238 CB GLN A 75 -3.480 -5.023 -3.272 1.00 0.00 C ATOM 239 CG GLN A 75 -2.417 -6.068 -2.976 1.00 0.00 C ATOM 240 CD GLN A 75 -1.420 -6.222 -4.108 1.00 0.00 C ATOM 241 OE1 GLN A 75 -1.210 -7.320 -4.621 1.00 0.00 O ATOM 242 NE2 GLN A 75 -0.798 -5.116 -4.503 1.00 0.00 N ATOM 0 H GLN A 75 -2.638 -4.469 -0.829 1.00 0.00 H new ATOM 0 HA GLN A 75 -5.115 -3.962 -2.361 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -4.134 -5.395 -4.060 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -2.997 -4.124 -3.656 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -1.886 -5.793 -2.064 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -2.898 -7.028 -2.788 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -1.003 -4.226 -4.049 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -0.116 -5.157 -5.260 1.00 0.00 H new ATOM 251 N PRO A 76 -6.133 -6.315 -2.035 1.00 0.00 N ATOM 252 CA PRO A 76 -6.856 -7.503 -1.567 1.00 0.00 C ATOM 253 C PRO A 76 -6.074 -8.788 -1.808 1.00 0.00 C ATOM 254 O PRO A 76 -5.343 -8.907 -2.792 1.00 0.00 O ATOM 255 CB PRO A 76 -8.140 -7.499 -2.401 1.00 0.00 C ATOM 256 CG PRO A 76 -7.811 -6.695 -3.611 1.00 0.00 C ATOM 257 CD PRO A 76 -6.817 -5.661 -3.164 1.00 0.00 C ATOM 0 HA PRO A 76 -7.032 -7.470 -0.492 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -8.439 -8.512 -2.670 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -8.969 -7.058 -1.847 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -7.392 -7.325 -4.396 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -8.705 -6.225 -4.022 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -6.120 -5.402 -3.961 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -7.308 -4.737 -2.857 1.00 0.00 H new ATOM 265 N HIS A 77 -6.233 -9.749 -0.905 1.00 0.00 N ATOM 266 CA HIS A 77 -5.545 -11.028 -1.021 1.00 0.00 C ATOM 267 C HIS A 77 -6.475 -12.093 -1.590 1.00 0.00 C ATOM 268 O HIS A 77 -6.037 -13.011 -2.283 1.00 0.00 O ATOM 269 CB HIS A 77 -5.016 -11.472 0.344 1.00 0.00 C ATOM 270 CG HIS A 77 -3.820 -12.370 0.260 1.00 0.00 C ATOM 271 ND1 HIS A 77 -3.365 -13.120 1.324 1.00 0.00 N ATOM 272 CD2 HIS A 77 -2.985 -12.638 -0.772 1.00 0.00 C ATOM 273 CE1 HIS A 77 -2.301 -13.808 0.951 1.00 0.00 C ATOM 274 NE2 HIS A 77 -2.050 -13.534 -0.316 1.00 0.00 N ATOM 0 H HIS A 77 -6.833 -9.666 -0.084 1.00 0.00 H new ATOM 0 HA HIS A 77 -4.705 -10.901 -1.704 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -4.757 -10.589 0.929 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -5.811 -11.989 0.882 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -3.044 -12.224 -1.768 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -1.733 -14.481 1.576 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -1.285 -13.925 -0.867 1.00 0.00 H new ATOM 283 N GLY A 78 -7.766 -11.962 -1.294 1.00 0.00 N ATOM 284 CA GLY A 78 -8.741 -12.917 -1.784 1.00 0.00 C ATOM 285 C GLY A 78 -9.784 -12.273 -2.676 1.00 0.00 C ATOM 286 O GLY A 78 -10.257 -12.887 -3.632 1.00 0.00 O ATOM 0 H GLY A 78 -8.153 -11.210 -0.723 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -8.228 -13.703 -2.338 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -9.235 -13.394 -0.938 1.00 0.00 H new ATOM 290 N GLY A 79 -10.145 -11.032 -2.364 1.00 0.00 N ATOM 291 CA GLY A 79 -11.136 -10.326 -3.154 1.00 0.00 C ATOM 292 C GLY A 79 -11.091 -8.826 -2.938 1.00 0.00 C ATOM 293 O GLY A 79 -10.779 -8.069 -3.857 1.00 0.00 O ATOM 0 H GLY A 79 -9.768 -10.503 -1.578 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -10.975 -10.543 -4.210 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -12.129 -10.697 -2.900 1.00 0.00 H new ATOM 297 N GLY A 80 -11.405 -8.395 -1.720 1.00 0.00 N ATOM 298 CA GLY A 80 -11.394 -6.978 -1.408 1.00 0.00 C ATOM 299 C GLY A 80 -10.794 -6.686 -0.048 1.00 0.00 C ATOM 300 O GLY A 80 -10.040 -7.495 0.494 1.00 0.00 O ATOM 0 H GLY A 80 -11.667 -9.002 -0.944 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -10.828 -6.446 -2.173 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -12.414 -6.594 -1.441 1.00 0.00 H new ATOM 304 N TRP A 81 -11.123 -5.522 0.501 1.00 0.00 N ATOM 305 CA TRP A 81 -10.607 -5.114 1.804 1.00 0.00 C ATOM 306 C TRP A 81 -11.644 -4.295 2.564 1.00 0.00 C ATOM 307 O TRP A 81 -12.312 -4.801 3.466 1.00 0.00 O ATOM 308 CB TRP A 81 -9.315 -4.300 1.639 1.00 0.00 C ATOM 309 CG TRP A 81 -9.210 -3.604 0.314 1.00 0.00 C ATOM 310 CD1 TRP A 81 -9.111 -4.194 -0.913 1.00 0.00 C ATOM 311 CD2 TRP A 81 -9.194 -2.191 0.082 1.00 0.00 C ATOM 312 NE1 TRP A 81 -9.040 -3.238 -1.894 1.00 0.00 N ATOM 313 CE2 TRP A 81 -9.086 -1.998 -1.309 1.00 0.00 C ATOM 314 CE3 TRP A 81 -9.260 -1.070 0.914 1.00 0.00 C ATOM 315 CZ2 TRP A 81 -9.045 -0.730 -1.884 1.00 0.00 C ATOM 316 CZ3 TRP A 81 -9.218 0.187 0.342 1.00 0.00 C ATOM 317 CH2 TRP A 81 -9.112 0.348 -1.045 1.00 0.00 C ATOM 0 H TRP A 81 -11.746 -4.843 0.064 1.00 0.00 H new ATOM 0 HA TRP A 81 -10.387 -6.014 2.377 1.00 0.00 H new ATOM 0 HB2 TRP A 81 -9.258 -3.558 2.435 1.00 0.00 H new ATOM 0 HB3 TRP A 81 -8.459 -4.964 1.760 1.00 0.00 H new ATOM 0 HD1 TRP A 81 -9.091 -5.260 -1.086 1.00 0.00 H new ATOM 0 HE1 TRP A 81 -8.965 -3.419 -2.895 1.00 0.00 H new ATOM 0 HE3 TRP A 81 -9.342 -1.184 1.985 1.00 0.00 H new ATOM 0 HZ2 TRP A 81 -8.963 -0.603 -2.953 1.00 0.00 H new ATOM 0 HZ3 TRP A 81 -9.268 1.060 0.975 1.00 0.00 H new ATOM 0 HH2 TRP A 81 -9.083 1.344 -1.461 1.00 0.00 H new ATOM 328 N GLY A 82 -11.773 -3.029 2.190 1.00 0.00 N ATOM 329 CA GLY A 82 -12.730 -2.154 2.840 1.00 0.00 C ATOM 330 C GLY A 82 -13.963 -1.909 1.992 1.00 0.00 C ATOM 331 O GLY A 82 -15.018 -1.544 2.511 1.00 0.00 O ATOM 0 H GLY A 82 -11.230 -2.591 1.446 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -13.029 -2.592 3.792 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -12.252 -1.200 3.064 1.00 0.00 H new ATOM 335 N GLN A 83 -13.830 -2.109 0.683 1.00 0.00 N ATOM 336 CA GLN A 83 -14.944 -1.906 -0.235 1.00 0.00 C ATOM 337 C GLN A 83 -16.103 -2.843 0.098 1.00 0.00 C ATOM 338 O GLN A 83 -15.897 -3.933 0.632 1.00 0.00 O ATOM 339 CB GLN A 83 -14.489 -2.128 -1.679 1.00 0.00 C ATOM 340 CG GLN A 83 -14.114 -3.569 -1.985 1.00 0.00 C ATOM 341 CD GLN A 83 -13.311 -3.703 -3.265 1.00 0.00 C ATOM 342 OE1 GLN A 83 -12.092 -3.527 -3.269 1.00 0.00 O ATOM 343 NE2 GLN A 83 -13.992 -4.016 -4.361 1.00 0.00 N ATOM 0 H GLN A 83 -12.964 -2.411 0.237 1.00 0.00 H new ATOM 0 HA GLN A 83 -15.290 -0.878 -0.125 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -15.287 -1.818 -2.354 1.00 0.00 H new ATOM 0 HB3 GLN A 83 -13.631 -1.487 -1.883 1.00 0.00 H new ATOM 0 HG2 GLN A 83 -13.537 -3.975 -1.154 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -15.021 -4.168 -2.065 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -15.002 -4.153 -4.312 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -13.506 -4.120 -5.252 1.00 0.00 H new ATOM 352 N PRO A 84 -17.343 -2.429 -0.215 1.00 0.00 N ATOM 353 CA PRO A 84 -18.536 -3.239 0.054 1.00 0.00 C ATOM 354 C PRO A 84 -18.551 -4.534 -0.750 1.00 0.00 C ATOM 355 O PRO A 84 -17.859 -4.658 -1.760 1.00 0.00 O ATOM 356 CB PRO A 84 -19.695 -2.335 -0.377 1.00 0.00 C ATOM 357 CG PRO A 84 -19.092 -1.351 -1.316 1.00 0.00 C ATOM 358 CD PRO A 84 -17.679 -1.145 -0.853 1.00 0.00 C ATOM 0 HA PRO A 84 -18.585 -3.547 1.098 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -20.484 -2.910 -0.862 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -20.146 -1.836 0.481 1.00 0.00 H new ATOM 0 HG2 PRO A 84 -19.116 -1.724 -2.340 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -19.646 -0.412 -1.306 1.00 0.00 H new ATOM 0 HD2 PRO A 84 -17.011 -0.922 -1.685 1.00 0.00 H new ATOM 0 HD3 PRO A 84 -17.602 -0.314 -0.151 1.00 0.00 H new ATOM 366 N HIS A 85 -19.354 -5.493 -0.300 1.00 0.00 N ATOM 367 CA HIS A 85 -19.468 -6.777 -0.980 1.00 0.00 C ATOM 368 C HIS A 85 -20.895 -7.002 -1.465 1.00 0.00 C ATOM 369 O HIS A 85 -21.797 -7.271 -0.672 1.00 0.00 O ATOM 370 CB HIS A 85 -19.048 -7.916 -0.052 1.00 0.00 C ATOM 371 CG HIS A 85 -19.637 -7.817 1.322 1.00 0.00 C ATOM 372 ND1 HIS A 85 -19.061 -7.085 2.337 1.00 0.00 N ATOM 373 CD2 HIS A 85 -20.760 -8.365 1.845 1.00 0.00 C ATOM 374 CE1 HIS A 85 -19.803 -7.187 3.427 1.00 0.00 C ATOM 375 NE2 HIS A 85 -20.840 -7.957 3.154 1.00 0.00 N ATOM 0 H HIS A 85 -19.935 -5.404 0.533 1.00 0.00 H new ATOM 0 HA HIS A 85 -18.802 -6.763 -1.843 1.00 0.00 H new ATOM 0 HB2 HIS A 85 -19.345 -8.865 -0.498 1.00 0.00 H new ATOM 0 HB3 HIS A 85 -17.961 -7.927 0.027 1.00 0.00 H new ATOM 0 HD2 HIS A 85 -21.462 -9.004 1.329 1.00 0.00 H new ATOM 0 HE1 HIS A 85 -19.596 -6.720 4.378 1.00 0.00 H new ATOM 0 HE2 HIS A 85 -21.581 -8.208 3.809 1.00 0.00 H new ATOM 384 N GLY A 86 -21.091 -6.886 -2.773 1.00 0.00 N ATOM 385 CA GLY A 86 -22.411 -7.075 -3.345 1.00 0.00 C ATOM 386 C GLY A 86 -23.164 -5.769 -3.512 1.00 0.00 C ATOM 387 O GLY A 86 -24.037 -5.655 -4.373 1.00 0.00 O ATOM 0 H GLY A 86 -20.359 -6.664 -3.448 1.00 0.00 H new ATOM 0 HA2 GLY A 86 -22.317 -7.563 -4.315 1.00 0.00 H new ATOM 0 HA3 GLY A 86 -22.988 -7.744 -2.706 1.00 0.00 H new ATOM 391 N GLY A 87 -22.825 -4.781 -2.689 1.00 0.00 N ATOM 392 CA GLY A 87 -23.484 -3.490 -2.767 1.00 0.00 C ATOM 393 C GLY A 87 -23.556 -2.793 -1.422 1.00 0.00 C ATOM 394 O GLY A 87 -24.495 -3.004 -0.656 1.00 0.00 O ATOM 0 H GLY A 87 -22.106 -4.852 -1.969 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -22.950 -2.855 -3.474 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -24.493 -3.623 -3.158 1.00 0.00 H new ATOM 398 N GLY A 88 -22.561 -1.959 -1.135 1.00 0.00 N ATOM 399 CA GLY A 88 -22.534 -1.241 0.126 1.00 0.00 C ATOM 400 C GLY A 88 -22.533 -2.170 1.324 1.00 0.00 C ATOM 401 O GLY A 88 -22.138 -3.332 1.219 1.00 0.00 O ATOM 0 H GLY A 88 -21.773 -1.768 -1.754 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -21.647 -0.608 0.161 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -23.400 -0.581 0.183 1.00 0.00 H new ATOM 405 N TRP A 89 -22.969 -1.653 2.466 1.00 0.00 N ATOM 406 CA TRP A 89 -23.015 -2.434 3.699 1.00 0.00 C ATOM 407 C TRP A 89 -24.252 -2.084 4.516 1.00 0.00 C ATOM 408 O TRP A 89 -25.242 -2.813 4.510 1.00 0.00 O ATOM 409 CB TRP A 89 -21.748 -2.197 4.534 1.00 0.00 C ATOM 410 CG TRP A 89 -21.078 -0.886 4.248 1.00 0.00 C ATOM 411 CD1 TRP A 89 -20.513 -0.500 3.068 1.00 0.00 C ATOM 412 CD2 TRP A 89 -20.903 0.210 5.153 1.00 0.00 C ATOM 413 NE1 TRP A 89 -20.002 0.768 3.178 1.00 0.00 N ATOM 414 CE2 TRP A 89 -20.226 1.227 4.450 1.00 0.00 C ATOM 415 CE3 TRP A 89 -21.253 0.432 6.488 1.00 0.00 C ATOM 416 CZ2 TRP A 89 -19.895 2.444 5.039 1.00 0.00 C ATOM 417 CZ3 TRP A 89 -20.923 1.642 7.070 1.00 0.00 C ATOM 418 CH2 TRP A 89 -20.250 2.634 6.347 1.00 0.00 C ATOM 0 H TRP A 89 -23.297 -0.692 2.565 1.00 0.00 H new ATOM 0 HA TRP A 89 -23.066 -3.489 3.428 1.00 0.00 H new ATOM 0 HB2 TRP A 89 -22.007 -2.240 5.592 1.00 0.00 H new ATOM 0 HB3 TRP A 89 -21.042 -3.005 4.345 1.00 0.00 H new ATOM 0 HD1 TRP A 89 -20.474 -1.106 2.175 1.00 0.00 H new ATOM 0 HE1 TRP A 89 -19.532 1.285 2.435 1.00 0.00 H new ATOM 0 HE3 TRP A 89 -21.772 -0.327 7.054 1.00 0.00 H new ATOM 0 HZ2 TRP A 89 -19.376 3.211 4.483 1.00 0.00 H new ATOM 0 HZ3 TRP A 89 -21.189 1.825 8.101 1.00 0.00 H new ATOM 0 HH2 TRP A 89 -20.006 3.568 6.831 1.00 0.00 H new ATOM 429 N GLY A 90 -24.185 -0.958 5.217 1.00 0.00 N ATOM 430 CA GLY A 90 -25.302 -0.520 6.031 1.00 0.00 C ATOM 431 C GLY A 90 -25.938 0.754 5.506 1.00 0.00 C ATOM 432 O GLY A 90 -27.088 1.057 5.824 1.00 0.00 O ATOM 0 H GLY A 90 -23.374 -0.339 5.236 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -26.053 -1.309 6.067 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -24.961 -0.358 7.053 1.00 0.00 H new ATOM 436 N GLN A 91 -25.189 1.503 4.702 1.00 0.00 N ATOM 437 CA GLN A 91 -25.690 2.750 4.135 1.00 0.00 C ATOM 438 C GLN A 91 -26.917 2.497 3.266 1.00 0.00 C ATOM 439 O GLN A 91 -26.860 1.590 2.410 1.00 0.00 O ATOM 440 CB GLN A 91 -24.598 3.434 3.309 1.00 0.00 C ATOM 441 CG GLN A 91 -23.889 2.497 2.345 1.00 0.00 C ATOM 442 CD GLN A 91 -23.407 3.203 1.093 1.00 0.00 C ATOM 443 OE1 GLN A 91 -23.009 4.367 1.138 1.00 0.00 O ATOM 444 NE2 GLN A 91 -23.443 2.502 -0.033 1.00 0.00 N ATOM 0 H GLN A 91 -24.235 1.268 4.429 1.00 0.00 H new ATOM 0 HA GLN A 91 -25.978 3.405 4.957 1.00 0.00 H new ATOM 0 HB2 GLN A 91 -25.041 4.255 2.745 1.00 0.00 H new ATOM 0 HB3 GLN A 91 -23.863 3.871 3.985 1.00 0.00 H new ATOM 0 HG2 GLN A 91 -23.038 2.039 2.849 1.00 0.00 H new ATOM 0 HG3 GLN A 91 -24.566 1.690 2.065 1.00 0.00 H new ATOM 0 HE21 GLN A 91 -23.781 1.540 -0.024 1.00 0.00 H new ATOM 0 HE22 GLN A 91 -23.133 2.926 -0.908 1.00 0.00 H new TER 453 GLN A 91