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= -0.0567 X(o=-0.057,f=0) USER MOD Single : A 61 HIS : no HD1:sc= -0.0484 X(o=-0.048,f=0) USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 69 HIS : no HD1:sc= -0.0919 K(o=-0.092,f=-0.67) USER MOD Single : A 75 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 77 HIS : no HD1:sc= -0.831 K(o=-0.83,f=-0.049) USER MOD Single : A 83 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 85 HIS : no HD1:sc= -0.15 X(o=-0.15,f=0) USER MOD Single : A 91 GLN : amide:sc=-0.00701 X(o=-0.007,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 57 12.684 -0.489 -16.832 1.00 0.00 N ATOM 2 CA TRP A 57 11.960 -0.436 -15.535 1.00 0.00 C ATOM 3 C TRP A 57 12.773 0.307 -14.479 1.00 0.00 C ATOM 4 O TRP A 57 14.004 0.310 -14.520 1.00 0.00 O ATOM 5 CB TRP A 57 11.679 -1.868 -15.075 1.00 0.00 C ATOM 6 CG TRP A 57 10.819 -1.940 -13.850 1.00 0.00 C ATOM 7 CD1 TRP A 57 11.086 -2.626 -12.701 1.00 0.00 C ATOM 8 CD2 TRP A 57 9.552 -1.302 -13.653 1.00 0.00 C ATOM 9 NE1 TRP A 57 10.063 -2.455 -11.800 1.00 0.00 N ATOM 10 CE2 TRP A 57 9.109 -1.647 -12.361 1.00 0.00 C ATOM 11 CE3 TRP A 57 8.749 -0.474 -14.441 1.00 0.00 C ATOM 12 CZ2 TRP A 57 7.900 -1.190 -11.843 1.00 0.00 C ATOM 13 CZ3 TRP A 57 7.549 -0.021 -13.926 1.00 0.00 C ATOM 14 CH2 TRP A 57 7.134 -0.380 -12.637 1.00 0.00 C ATOM 0 HA TRP A 57 11.024 0.106 -15.669 1.00 0.00 H new ATOM 0 HB2 TRP A 57 11.193 -2.413 -15.884 1.00 0.00 H new ATOM 0 HB3 TRP A 57 12.626 -2.370 -14.876 1.00 0.00 H new ATOM 0 HD1 TRP A 57 11.973 -3.217 -12.525 1.00 0.00 H new ATOM 0 HE1 TRP A 57 10.021 -2.863 -10.866 1.00 0.00 H new ATOM 0 HE3 TRP A 57 9.061 -0.193 -15.436 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 7.578 -1.465 -10.849 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 6.921 0.620 -14.527 1.00 0.00 H new ATOM 0 HH2 TRP A 57 6.191 -0.010 -12.262 1.00 0.00 H new ATOM 25 N GLY A 58 12.077 0.933 -13.537 1.00 0.00 N ATOM 26 CA GLY A 58 12.752 1.669 -12.484 1.00 0.00 C ATOM 27 C GLY A 58 13.661 0.788 -11.650 1.00 0.00 C ATOM 28 O GLY A 58 14.763 1.195 -11.289 1.00 0.00 O ATOM 0 H GLY A 58 11.058 0.944 -13.483 1.00 0.00 H new ATOM 0 HA2 GLY A 58 13.338 2.474 -12.927 1.00 0.00 H new ATOM 0 HA3 GLY A 58 12.009 2.134 -11.837 1.00 0.00 H new ATOM 32 N GLN A 59 13.189 -0.421 -11.348 1.00 0.00 N ATOM 33 CA GLN A 59 13.950 -1.385 -10.551 1.00 0.00 C ATOM 34 C GLN A 59 14.384 -0.787 -9.210 1.00 0.00 C ATOM 35 O GLN A 59 14.508 0.429 -9.070 1.00 0.00 O ATOM 36 CB GLN A 59 15.167 -1.897 -11.335 1.00 0.00 C ATOM 37 CG GLN A 59 16.325 -0.912 -11.422 1.00 0.00 C ATOM 38 CD GLN A 59 17.661 -1.602 -11.618 1.00 0.00 C ATOM 39 OE1 GLN A 59 18.305 -1.450 -12.656 1.00 0.00 O ATOM 40 NE2 GLN A 59 18.085 -2.366 -10.618 1.00 0.00 N ATOM 0 H GLN A 59 12.274 -0.759 -11.646 1.00 0.00 H new ATOM 0 HA GLN A 59 13.294 -2.229 -10.340 1.00 0.00 H new ATOM 0 HB2 GLN A 59 15.523 -2.816 -10.869 1.00 0.00 H new ATOM 0 HB3 GLN A 59 14.850 -2.155 -12.345 1.00 0.00 H new ATOM 0 HG2 GLN A 59 16.151 -0.223 -12.249 1.00 0.00 H new ATOM 0 HG3 GLN A 59 16.359 -0.314 -10.511 1.00 0.00 H new ATOM 0 HE21 GLN A 59 17.519 -2.464 -9.775 1.00 0.00 H new ATOM 0 HE22 GLN A 59 18.977 -2.855 -10.693 1.00 0.00 H new ATOM 49 N PRO A 60 14.616 -1.642 -8.199 1.00 0.00 N ATOM 50 CA PRO A 60 15.034 -1.194 -6.867 1.00 0.00 C ATOM 51 C PRO A 60 16.475 -0.695 -6.850 1.00 0.00 C ATOM 52 O PRO A 60 17.342 -1.250 -7.524 1.00 0.00 O ATOM 53 CB PRO A 60 14.893 -2.451 -6.009 1.00 0.00 C ATOM 54 CG PRO A 60 15.062 -3.581 -6.964 1.00 0.00 C ATOM 55 CD PRO A 60 14.487 -3.110 -8.273 1.00 0.00 C ATOM 0 HA PRO A 60 14.438 -0.353 -6.514 1.00 0.00 H new ATOM 0 HB2 PRO A 60 15.647 -2.481 -5.223 1.00 0.00 H new ATOM 0 HB3 PRO A 60 13.920 -2.489 -5.519 1.00 0.00 H new ATOM 0 HG2 PRO A 60 16.114 -3.845 -7.073 1.00 0.00 H new ATOM 0 HG3 PRO A 60 14.544 -4.472 -6.609 1.00 0.00 H new ATOM 0 HD2 PRO A 60 15.035 -3.519 -9.122 1.00 0.00 H new ATOM 0 HD3 PRO A 60 13.447 -3.416 -8.388 1.00 0.00 H new ATOM 63 N HIS A 61 16.722 0.354 -6.074 1.00 0.00 N ATOM 64 CA HIS A 61 18.059 0.928 -5.967 1.00 0.00 C ATOM 65 C HIS A 61 18.843 0.275 -4.835 1.00 0.00 C ATOM 66 O HIS A 61 20.067 0.157 -4.900 1.00 0.00 O ATOM 67 CB HIS A 61 17.972 2.438 -5.739 1.00 0.00 C ATOM 68 CG HIS A 61 19.253 3.161 -6.020 1.00 0.00 C ATOM 69 ND1 HIS A 61 19.615 4.326 -5.378 1.00 0.00 N ATOM 70 CD2 HIS A 61 20.260 2.877 -6.879 1.00 0.00 C ATOM 71 CE1 HIS A 61 20.790 4.729 -5.831 1.00 0.00 C ATOM 72 NE2 HIS A 61 21.202 3.867 -6.742 1.00 0.00 N ATOM 0 H HIS A 61 16.015 0.825 -5.510 1.00 0.00 H new ATOM 0 HA HIS A 61 18.584 0.739 -6.903 1.00 0.00 H new ATOM 0 HB2 HIS A 61 17.186 2.848 -6.373 1.00 0.00 H new ATOM 0 HB3 HIS A 61 17.678 2.625 -4.706 1.00 0.00 H new ATOM 0 HD2 HIS A 61 20.313 2.030 -7.547 1.00 0.00 H new ATOM 0 HE1 HIS A 61 21.322 5.613 -5.510 1.00 0.00 H new ATOM 0 HE2 HIS A 61 22.078 3.927 -7.260 1.00 0.00 H new ATOM 81 N GLY A 62 18.130 -0.150 -3.796 1.00 0.00 N ATOM 82 CA GLY A 62 18.776 -0.786 -2.662 1.00 0.00 C ATOM 83 C GLY A 62 18.175 -2.140 -2.339 1.00 0.00 C ATOM 84 O GLY A 62 18.897 -3.094 -2.048 1.00 0.00 O ATOM 0 H GLY A 62 17.116 -0.065 -3.719 1.00 0.00 H new ATOM 0 HA2 GLY A 62 19.839 -0.904 -2.872 1.00 0.00 H new ATOM 0 HA3 GLY A 62 18.694 -0.138 -1.790 1.00 0.00 H new ATOM 88 N GLY A 63 16.849 -2.225 -2.388 1.00 0.00 N ATOM 89 CA GLY A 63 16.174 -3.475 -2.094 1.00 0.00 C ATOM 90 C GLY A 63 14.675 -3.386 -2.296 1.00 0.00 C ATOM 91 O GLY A 63 13.951 -2.913 -1.418 1.00 0.00 O ATOM 0 H GLY A 63 16.230 -1.450 -2.626 1.00 0.00 H new ATOM 0 HA2 GLY A 63 16.577 -4.261 -2.732 1.00 0.00 H new ATOM 0 HA3 GLY A 63 16.382 -3.763 -1.064 1.00 0.00 H new ATOM 95 N GLY A 64 14.206 -3.841 -3.453 1.00 0.00 N ATOM 96 CA GLY A 64 12.785 -3.802 -3.744 1.00 0.00 C ATOM 97 C GLY A 64 12.224 -2.395 -3.712 1.00 0.00 C ATOM 98 O GLY A 64 12.973 -1.421 -3.633 1.00 0.00 O ATOM 0 H GLY A 64 14.785 -4.236 -4.194 1.00 0.00 H new ATOM 0 HA2 GLY A 64 12.607 -4.238 -4.727 1.00 0.00 H new ATOM 0 HA3 GLY A 64 12.252 -4.419 -3.020 1.00 0.00 H new ATOM 102 N TRP A 65 10.902 -2.288 -3.781 1.00 0.00 N ATOM 103 CA TRP A 65 10.236 -0.990 -3.768 1.00 0.00 C ATOM 104 C TRP A 65 8.875 -1.088 -3.088 1.00 0.00 C ATOM 105 O TRP A 65 8.711 -0.679 -1.939 1.00 0.00 O ATOM 106 CB TRP A 65 10.071 -0.455 -5.197 1.00 0.00 C ATOM 107 CG TRP A 65 10.021 -1.532 -6.241 1.00 0.00 C ATOM 108 CD1 TRP A 65 11.033 -2.378 -6.594 1.00 0.00 C ATOM 109 CD2 TRP A 65 8.903 -1.879 -7.067 1.00 0.00 C ATOM 110 NE1 TRP A 65 10.613 -3.232 -7.582 1.00 0.00 N ATOM 111 CE2 TRP A 65 9.310 -2.945 -7.893 1.00 0.00 C ATOM 112 CE3 TRP A 65 7.598 -1.393 -7.187 1.00 0.00 C ATOM 113 CZ2 TRP A 65 8.457 -3.531 -8.824 1.00 0.00 C ATOM 114 CZ3 TRP A 65 6.753 -1.976 -8.113 1.00 0.00 C ATOM 115 CH2 TRP A 65 7.186 -3.036 -8.921 1.00 0.00 C ATOM 0 H TRP A 65 10.269 -3.085 -3.847 1.00 0.00 H new ATOM 0 HA TRP A 65 10.859 -0.297 -3.202 1.00 0.00 H new ATOM 0 HB2 TRP A 65 9.156 0.135 -5.252 1.00 0.00 H new ATOM 0 HB3 TRP A 65 10.898 0.219 -5.421 1.00 0.00 H new ATOM 0 HD1 TRP A 65 12.021 -2.375 -6.158 1.00 0.00 H new ATOM 0 HE1 TRP A 65 11.179 -3.962 -8.015 1.00 0.00 H new ATOM 0 HE3 TRP A 65 7.256 -0.577 -6.568 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 8.788 -4.348 -9.448 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 5.743 -1.608 -8.215 1.00 0.00 H new ATOM 0 HH2 TRP A 65 6.502 -3.471 -9.635 1.00 0.00 H new ATOM 126 N GLY A 66 7.904 -1.633 -3.807 1.00 0.00 N ATOM 127 CA GLY A 66 6.567 -1.781 -3.264 1.00 0.00 C ATOM 128 C GLY A 66 6.223 -3.223 -2.950 1.00 0.00 C ATOM 129 O GLY A 66 5.307 -3.494 -2.172 1.00 0.00 O ATOM 0 H GLY A 66 8.018 -1.977 -4.760 1.00 0.00 H new ATOM 0 HA2 GLY A 66 6.479 -1.184 -2.356 1.00 0.00 H new ATOM 0 HA3 GLY A 66 5.843 -1.385 -3.977 1.00 0.00 H new ATOM 133 N GLN A 67 6.955 -4.154 -3.556 1.00 0.00 N ATOM 134 CA GLN A 67 6.720 -5.576 -3.335 1.00 0.00 C ATOM 135 C GLN A 67 6.864 -5.930 -1.856 1.00 0.00 C ATOM 136 O GLN A 67 7.571 -5.249 -1.113 1.00 0.00 O ATOM 137 CB GLN A 67 7.695 -6.411 -4.169 1.00 0.00 C ATOM 138 CG GLN A 67 9.143 -6.282 -3.727 1.00 0.00 C ATOM 139 CD GLN A 67 10.116 -6.850 -4.741 1.00 0.00 C ATOM 140 OE1 GLN A 67 10.628 -6.129 -5.598 1.00 0.00 O ATOM 141 NE2 GLN A 67 10.376 -8.148 -4.650 1.00 0.00 N ATOM 0 H GLN A 67 7.716 -3.948 -4.204 1.00 0.00 H new ATOM 0 HA GLN A 67 5.700 -5.802 -3.646 1.00 0.00 H new ATOM 0 HB2 GLN A 67 7.400 -7.459 -4.115 1.00 0.00 H new ATOM 0 HB3 GLN A 67 7.615 -6.111 -5.214 1.00 0.00 H new ATOM 0 HG2 GLN A 67 9.374 -5.231 -3.557 1.00 0.00 H new ATOM 0 HG3 GLN A 67 9.275 -6.796 -2.775 1.00 0.00 H new ATOM 0 HE21 GLN A 67 9.929 -8.708 -3.924 1.00 0.00 H new ATOM 0 HE22 GLN A 67 11.023 -8.586 -5.306 1.00 0.00 H new ATOM 150 N PRO A 68 6.192 -7.004 -1.409 1.00 0.00 N ATOM 151 CA PRO A 68 6.249 -7.446 -0.013 1.00 0.00 C ATOM 152 C PRO A 68 7.618 -8.005 0.362 1.00 0.00 C ATOM 153 O PRO A 68 8.335 -8.536 -0.485 1.00 0.00 O ATOM 154 CB PRO A 68 5.186 -8.543 0.062 1.00 0.00 C ATOM 155 CG PRO A 68 5.064 -9.050 -1.334 1.00 0.00 C ATOM 156 CD PRO A 68 5.325 -7.872 -2.229 1.00 0.00 C ATOM 0 HA PRO A 68 6.077 -6.622 0.680 1.00 0.00 H new ATOM 0 HB2 PRO A 68 5.484 -9.337 0.747 1.00 0.00 H new ATOM 0 HB3 PRO A 68 4.236 -8.150 0.425 1.00 0.00 H new ATOM 0 HG2 PRO A 68 5.781 -9.849 -1.523 1.00 0.00 H new ATOM 0 HG3 PRO A 68 4.071 -9.463 -1.513 1.00 0.00 H new ATOM 0 HD2 PRO A 68 5.817 -8.172 -3.154 1.00 0.00 H new ATOM 0 HD3 PRO A 68 4.400 -7.367 -2.508 1.00 0.00 H new ATOM 164 N HIS A 69 7.972 -7.882 1.636 1.00 0.00 N ATOM 165 CA HIS A 69 9.254 -8.376 2.124 1.00 0.00 C ATOM 166 C HIS A 69 9.107 -9.775 2.715 1.00 0.00 C ATOM 167 O HIS A 69 10.034 -10.582 2.662 1.00 0.00 O ATOM 168 CB HIS A 69 9.826 -7.423 3.174 1.00 0.00 C ATOM 169 CG HIS A 69 8.870 -7.111 4.283 1.00 0.00 C ATOM 170 ND1 HIS A 69 7.970 -6.067 4.231 1.00 0.00 N ATOM 171 CD2 HIS A 69 8.674 -7.712 5.481 1.00 0.00 C ATOM 172 CE1 HIS A 69 7.264 -6.040 5.347 1.00 0.00 C ATOM 173 NE2 HIS A 69 7.671 -7.029 6.122 1.00 0.00 N ATOM 0 H HIS A 69 7.389 -7.444 2.350 1.00 0.00 H new ATOM 0 HA HIS A 69 9.941 -8.428 1.279 1.00 0.00 H new ATOM 0 HB2 HIS A 69 10.730 -7.862 3.597 1.00 0.00 H new ATOM 0 HB3 HIS A 69 10.121 -6.493 2.687 1.00 0.00 H new ATOM 0 HD2 HIS A 69 9.208 -8.570 5.861 1.00 0.00 H new ATOM 0 HE1 HIS A 69 6.486 -5.330 5.585 1.00 0.00 H new ATOM 0 HE2 HIS A 69 7.300 -7.249 7.046 1.00 0.00 H new ATOM 182 N GLY A 70 7.936 -10.053 3.278 1.00 0.00 N ATOM 183 CA GLY A 70 7.688 -11.354 3.871 1.00 0.00 C ATOM 184 C GLY A 70 6.222 -11.737 3.837 1.00 0.00 C ATOM 185 O GLY A 70 5.751 -12.495 4.686 1.00 0.00 O ATOM 0 H GLY A 70 7.154 -9.400 3.334 1.00 0.00 H new ATOM 0 HA2 GLY A 70 8.270 -12.108 3.341 1.00 0.00 H new ATOM 0 HA3 GLY A 70 8.036 -11.351 4.904 1.00 0.00 H new ATOM 189 N GLY A 71 5.496 -11.212 2.854 1.00 0.00 N ATOM 190 CA GLY A 71 4.083 -11.515 2.732 1.00 0.00 C ATOM 191 C GLY A 71 3.375 -10.599 1.753 1.00 0.00 C ATOM 192 O GLY A 71 3.566 -10.708 0.541 1.00 0.00 O ATOM 0 H GLY A 71 5.862 -10.582 2.140 1.00 0.00 H new ATOM 0 HA2 GLY A 71 3.963 -12.549 2.409 1.00 0.00 H new ATOM 0 HA3 GLY A 71 3.611 -11.430 3.711 1.00 0.00 H new ATOM 196 N GLY A 72 2.556 -9.695 2.278 1.00 0.00 N ATOM 197 CA GLY A 72 1.828 -8.769 1.429 1.00 0.00 C ATOM 198 C GLY A 72 2.040 -7.323 1.830 1.00 0.00 C ATOM 199 O GLY A 72 3.032 -6.989 2.478 1.00 0.00 O ATOM 0 H GLY A 72 2.383 -9.586 3.277 1.00 0.00 H new ATOM 0 HA2 GLY A 72 2.143 -8.905 0.394 1.00 0.00 H new ATOM 0 HA3 GLY A 72 0.764 -9.002 1.472 1.00 0.00 H new ATOM 203 N TRP A 73 1.107 -6.462 1.437 1.00 0.00 N ATOM 204 CA TRP A 73 1.196 -5.039 1.750 1.00 0.00 C ATOM 205 C TRP A 73 -0.192 -4.438 1.936 1.00 0.00 C ATOM 206 O TRP A 73 -0.641 -4.219 3.061 1.00 0.00 O ATOM 207 CB TRP A 73 1.949 -4.291 0.641 1.00 0.00 C ATOM 208 CG TRP A 73 1.882 -4.970 -0.695 1.00 0.00 C ATOM 209 CD1 TRP A 73 2.438 -6.170 -1.030 1.00 0.00 C ATOM 210 CD2 TRP A 73 1.222 -4.490 -1.872 1.00 0.00 C ATOM 211 NE1 TRP A 73 2.161 -6.470 -2.340 1.00 0.00 N ATOM 212 CE2 TRP A 73 1.418 -5.453 -2.880 1.00 0.00 C ATOM 213 CE3 TRP A 73 0.484 -3.342 -2.171 1.00 0.00 C ATOM 214 CZ2 TRP A 73 0.901 -5.301 -4.165 1.00 0.00 C ATOM 215 CZ3 TRP A 73 -0.027 -3.192 -3.447 1.00 0.00 C ATOM 216 CH2 TRP A 73 0.183 -4.167 -4.430 1.00 0.00 C ATOM 0 H TRP A 73 0.280 -6.724 0.901 1.00 0.00 H new ATOM 0 HA TRP A 73 1.748 -4.932 2.684 1.00 0.00 H new ATOM 0 HB2 TRP A 73 1.538 -3.286 0.549 1.00 0.00 H new ATOM 0 HB3 TRP A 73 2.994 -4.183 0.932 1.00 0.00 H new ATOM 0 HD1 TRP A 73 3.013 -6.793 -0.361 1.00 0.00 H new ATOM 0 HE1 TRP A 73 2.459 -7.312 -2.832 1.00 0.00 H new ATOM 0 HE3 TRP A 73 0.316 -2.585 -1.419 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 1.061 -6.052 -4.925 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -0.598 -2.308 -3.690 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -0.230 -4.021 -5.417 1.00 0.00 H new ATOM 227 N GLY A 74 -0.866 -4.177 0.823 1.00 0.00 N ATOM 228 CA GLY A 74 -2.199 -3.605 0.876 1.00 0.00 C ATOM 229 C GLY A 74 -3.270 -4.577 0.418 1.00 0.00 C ATOM 230 O GLY A 74 -4.457 -4.358 0.659 1.00 0.00 O ATOM 0 H GLY A 74 -0.513 -4.351 -0.118 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -2.414 -3.288 1.896 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -2.232 -2.713 0.251 1.00 0.00 H new ATOM 234 N GLN A 75 -2.853 -5.653 -0.246 1.00 0.00 N ATOM 235 CA GLN A 75 -3.789 -6.658 -0.737 1.00 0.00 C ATOM 236 C GLN A 75 -4.637 -7.221 0.403 1.00 0.00 C ATOM 237 O GLN A 75 -4.219 -7.212 1.561 1.00 0.00 O ATOM 238 CB GLN A 75 -3.032 -7.792 -1.433 1.00 0.00 C ATOM 239 CG GLN A 75 -2.170 -8.617 -0.491 1.00 0.00 C ATOM 240 CD GLN A 75 -1.253 -9.575 -1.227 1.00 0.00 C ATOM 241 OE1 GLN A 75 -0.392 -9.157 -2.000 1.00 0.00 O ATOM 242 NE2 GLN A 75 -1.436 -10.869 -0.991 1.00 0.00 N ATOM 0 H GLN A 75 -1.874 -5.850 -0.455 1.00 0.00 H new ATOM 0 HA GLN A 75 -4.454 -6.178 -1.455 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -3.750 -8.449 -1.924 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -2.400 -7.370 -2.214 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -1.570 -7.948 0.126 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -2.814 -9.182 0.183 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -2.162 -11.171 -0.342 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -0.850 -11.561 -1.459 1.00 0.00 H new ATOM 251 N PRO A 76 -5.845 -7.717 0.088 1.00 0.00 N ATOM 252 CA PRO A 76 -6.752 -8.285 1.091 1.00 0.00 C ATOM 253 C PRO A 76 -6.214 -9.580 1.691 1.00 0.00 C ATOM 254 O PRO A 76 -5.335 -10.223 1.118 1.00 0.00 O ATOM 255 CB PRO A 76 -8.037 -8.554 0.305 1.00 0.00 C ATOM 256 CG PRO A 76 -7.597 -8.690 -1.112 1.00 0.00 C ATOM 257 CD PRO A 76 -6.422 -7.767 -1.269 1.00 0.00 C ATOM 0 HA PRO A 76 -6.890 -7.613 1.938 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -8.531 -9.461 0.654 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -8.750 -7.737 0.421 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -7.318 -9.719 -1.337 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -8.400 -8.420 -1.798 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -5.706 -8.148 -1.997 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -6.730 -6.779 -1.612 1.00 0.00 H new ATOM 265 N HIS A 77 -6.748 -9.957 2.847 1.00 0.00 N ATOM 266 CA HIS A 77 -6.324 -11.177 3.524 1.00 0.00 C ATOM 267 C HIS A 77 -7.413 -12.241 3.463 1.00 0.00 C ATOM 268 O HIS A 77 -7.127 -13.437 3.444 1.00 0.00 O ATOM 269 CB HIS A 77 -5.968 -10.877 4.983 1.00 0.00 C ATOM 270 CG HIS A 77 -5.443 -12.066 5.727 1.00 0.00 C ATOM 271 ND1 HIS A 77 -4.127 -12.190 6.115 1.00 0.00 N ATOM 272 CD2 HIS A 77 -6.068 -13.188 6.156 1.00 0.00 C ATOM 273 CE1 HIS A 77 -3.963 -13.338 6.750 1.00 0.00 C ATOM 274 NE2 HIS A 77 -5.126 -13.961 6.788 1.00 0.00 N ATOM 0 H HIS A 77 -7.476 -9.435 3.335 1.00 0.00 H new ATOM 0 HA HIS A 77 -5.441 -11.559 3.012 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -5.222 -10.083 5.011 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -6.854 -10.500 5.495 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -7.112 -13.430 6.025 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -3.036 -13.703 7.166 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -5.297 -14.870 7.218 1.00 0.00 H new ATOM 283 N GLY A 78 -8.667 -11.797 3.432 1.00 0.00 N ATOM 284 CA GLY A 78 -9.781 -12.724 3.373 1.00 0.00 C ATOM 285 C GLY A 78 -10.829 -12.307 2.359 1.00 0.00 C ATOM 286 O GLY A 78 -12.006 -12.639 2.502 1.00 0.00 O ATOM 0 H GLY A 78 -8.930 -10.812 3.447 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -9.410 -13.717 3.120 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -10.242 -12.797 4.358 1.00 0.00 H new ATOM 290 N GLY A 79 -10.402 -11.576 1.335 1.00 0.00 N ATOM 291 CA GLY A 79 -11.325 -11.127 0.309 1.00 0.00 C ATOM 292 C GLY A 79 -11.634 -9.646 0.415 1.00 0.00 C ATOM 293 O GLY A 79 -12.545 -9.245 1.139 1.00 0.00 O ATOM 0 H GLY A 79 -9.434 -11.286 1.197 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -10.902 -11.337 -0.673 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -12.252 -11.695 0.385 1.00 0.00 H new ATOM 297 N GLY A 80 -10.874 -8.832 -0.310 1.00 0.00 N ATOM 298 CA GLY A 80 -11.087 -7.396 -0.282 1.00 0.00 C ATOM 299 C GLY A 80 -10.947 -6.815 1.111 1.00 0.00 C ATOM 300 O GLY A 80 -10.512 -7.500 2.038 1.00 0.00 O ATOM 0 H GLY A 80 -10.114 -9.141 -0.917 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -10.371 -6.913 -0.947 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -12.082 -7.172 -0.667 1.00 0.00 H new ATOM 304 N TRP A 81 -11.309 -5.546 1.256 1.00 0.00 N ATOM 305 CA TRP A 81 -11.216 -4.863 2.543 1.00 0.00 C ATOM 306 C TRP A 81 -12.338 -3.841 2.695 1.00 0.00 C ATOM 307 O TRP A 81 -13.335 -4.095 3.369 1.00 0.00 O ATOM 308 CB TRP A 81 -9.852 -4.174 2.689 1.00 0.00 C ATOM 309 CG TRP A 81 -9.218 -3.809 1.379 1.00 0.00 C ATOM 310 CD1 TRP A 81 -8.782 -4.669 0.413 1.00 0.00 C ATOM 311 CD2 TRP A 81 -8.948 -2.488 0.892 1.00 0.00 C ATOM 312 NE1 TRP A 81 -8.265 -3.967 -0.647 1.00 0.00 N ATOM 313 CE2 TRP A 81 -8.353 -2.626 -0.376 1.00 0.00 C ATOM 314 CE3 TRP A 81 -9.154 -1.205 1.405 1.00 0.00 C ATOM 315 CZ2 TRP A 81 -7.962 -1.527 -1.138 1.00 0.00 C ATOM 316 CZ3 TRP A 81 -8.765 -0.116 0.647 1.00 0.00 C ATOM 317 CH2 TRP A 81 -8.174 -0.283 -0.612 1.00 0.00 C ATOM 0 H TRP A 81 -11.670 -4.967 0.498 1.00 0.00 H new ATOM 0 HA TRP A 81 -11.318 -5.610 3.331 1.00 0.00 H new ATOM 0 HB2 TRP A 81 -9.973 -3.271 3.288 1.00 0.00 H new ATOM 0 HB3 TRP A 81 -9.179 -4.833 3.237 1.00 0.00 H new ATOM 0 HD1 TRP A 81 -8.836 -5.746 0.474 1.00 0.00 H new ATOM 0 HE1 TRP A 81 -7.878 -4.376 -1.498 1.00 0.00 H new ATOM 0 HE3 TRP A 81 -9.608 -1.066 2.375 1.00 0.00 H new ATOM 0 HZ2 TRP A 81 -7.508 -1.653 -2.110 1.00 0.00 H new ATOM 0 HZ3 TRP A 81 -8.920 0.881 1.032 1.00 0.00 H new ATOM 0 HH2 TRP A 81 -7.880 0.588 -1.178 1.00 0.00 H new ATOM 328 N GLY A 82 -12.165 -2.689 2.061 1.00 0.00 N ATOM 329 CA GLY A 82 -13.169 -1.644 2.129 1.00 0.00 C ATOM 330 C GLY A 82 -13.720 -1.277 0.764 1.00 0.00 C ATOM 331 O GLY A 82 -14.348 -0.231 0.603 1.00 0.00 O ATOM 0 H GLY A 82 -11.345 -2.459 1.499 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -13.987 -1.972 2.771 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -12.735 -0.758 2.592 1.00 0.00 H new ATOM 335 N GLN A 83 -13.483 -2.137 -0.222 1.00 0.00 N ATOM 336 CA GLN A 83 -13.960 -1.897 -1.578 1.00 0.00 C ATOM 337 C GLN A 83 -15.421 -2.317 -1.724 1.00 0.00 C ATOM 338 O GLN A 83 -15.903 -3.181 -0.992 1.00 0.00 O ATOM 339 CB GLN A 83 -13.096 -2.657 -2.586 1.00 0.00 C ATOM 340 CG GLN A 83 -13.189 -4.168 -2.448 1.00 0.00 C ATOM 341 CD GLN A 83 -12.214 -4.898 -3.351 1.00 0.00 C ATOM 342 OE1 GLN A 83 -12.582 -5.375 -4.424 1.00 0.00 O ATOM 343 NE2 GLN A 83 -10.961 -4.987 -2.920 1.00 0.00 N ATOM 0 H GLN A 83 -12.963 -3.007 -0.106 1.00 0.00 H new ATOM 0 HA GLN A 83 -13.886 -0.828 -1.779 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -13.395 -2.373 -3.595 1.00 0.00 H new ATOM 0 HB3 GLN A 83 -12.057 -2.352 -2.464 1.00 0.00 H new ATOM 0 HG2 GLN A 83 -12.997 -4.447 -1.412 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -14.204 -4.488 -2.682 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -10.700 -4.577 -2.023 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -10.260 -5.466 -3.486 1.00 0.00 H new ATOM 352 N PRO A 84 -16.148 -1.707 -2.677 1.00 0.00 N ATOM 353 CA PRO A 84 -17.560 -2.024 -2.916 1.00 0.00 C ATOM 354 C PRO A 84 -17.761 -3.469 -3.357 1.00 0.00 C ATOM 355 O PRO A 84 -16.848 -4.101 -3.888 1.00 0.00 O ATOM 356 CB PRO A 84 -17.966 -1.062 -4.037 1.00 0.00 C ATOM 357 CG PRO A 84 -16.686 -0.654 -4.682 1.00 0.00 C ATOM 358 CD PRO A 84 -15.653 -0.666 -3.594 1.00 0.00 C ATOM 0 HA PRO A 84 -18.157 -1.914 -2.011 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -18.630 -1.548 -4.752 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -18.501 -0.199 -3.641 1.00 0.00 H new ATOM 0 HG2 PRO A 84 -16.416 -1.342 -5.484 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -16.772 0.337 -5.128 1.00 0.00 H new ATOM 0 HD2 PRO A 84 -14.663 -0.907 -3.981 1.00 0.00 H new ATOM 0 HD3 PRO A 84 -15.576 0.303 -3.100 1.00 0.00 H new ATOM 366 N HIS A 85 -18.965 -3.987 -3.134 1.00 0.00 N ATOM 367 CA HIS A 85 -19.290 -5.359 -3.509 1.00 0.00 C ATOM 368 C HIS A 85 -20.257 -5.384 -4.689 1.00 0.00 C ATOM 369 O HIS A 85 -20.231 -6.305 -5.505 1.00 0.00 O ATOM 370 CB HIS A 85 -19.898 -6.105 -2.321 1.00 0.00 C ATOM 371 CG HIS A 85 -19.481 -7.541 -2.240 1.00 0.00 C ATOM 372 ND1 HIS A 85 -20.371 -8.572 -2.022 1.00 0.00 N ATOM 373 CD2 HIS A 85 -18.260 -8.117 -2.348 1.00 0.00 C ATOM 374 CE1 HIS A 85 -19.715 -9.719 -2.001 1.00 0.00 C ATOM 375 NE2 HIS A 85 -18.434 -9.471 -2.197 1.00 0.00 N ATOM 0 H HIS A 85 -19.732 -3.477 -2.695 1.00 0.00 H new ATOM 0 HA HIS A 85 -18.367 -5.857 -3.807 1.00 0.00 H new ATOM 0 HB2 HIS A 85 -19.611 -5.599 -1.399 1.00 0.00 H new ATOM 0 HB3 HIS A 85 -20.985 -6.054 -2.388 1.00 0.00 H new ATOM 0 HD2 HIS A 85 -17.324 -7.607 -2.521 1.00 0.00 H new ATOM 0 HE1 HIS A 85 -20.153 -10.694 -1.849 1.00 0.00 H new ATOM 0 HE2 HIS A 85 -17.693 -10.171 -2.231 1.00 0.00 H new ATOM 384 N GLY A 86 -21.107 -4.367 -4.772 1.00 0.00 N ATOM 385 CA GLY A 86 -22.071 -4.291 -5.855 1.00 0.00 C ATOM 386 C GLY A 86 -21.729 -3.208 -6.859 1.00 0.00 C ATOM 387 O GLY A 86 -21.494 -3.494 -8.033 1.00 0.00 O ATOM 0 H GLY A 86 -21.146 -3.593 -4.109 1.00 0.00 H new ATOM 0 HA2 GLY A 86 -22.117 -5.253 -6.365 1.00 0.00 H new ATOM 0 HA3 GLY A 86 -23.062 -4.101 -5.443 1.00 0.00 H new ATOM 391 N GLY A 87 -21.703 -1.962 -6.398 1.00 0.00 N ATOM 392 CA GLY A 87 -21.387 -0.853 -7.278 1.00 0.00 C ATOM 393 C GLY A 87 -21.071 0.421 -6.517 1.00 0.00 C ATOM 394 O GLY A 87 -21.319 1.522 -7.009 1.00 0.00 O ATOM 0 H GLY A 87 -21.895 -1.701 -5.431 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -20.534 -1.120 -7.902 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -22.228 -0.673 -7.947 1.00 0.00 H new ATOM 398 N GLY A 88 -20.525 0.271 -5.315 1.00 0.00 N ATOM 399 CA GLY A 88 -20.185 1.427 -4.505 1.00 0.00 C ATOM 400 C GLY A 88 -20.591 1.261 -3.055 1.00 0.00 C ATOM 401 O GLY A 88 -20.870 0.151 -2.603 1.00 0.00 O ATOM 0 H GLY A 88 -20.312 -0.630 -4.887 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -19.110 1.601 -4.560 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -20.673 2.311 -4.916 1.00 0.00 H new ATOM 405 N TRP A 89 -20.616 2.370 -2.323 1.00 0.00 N ATOM 406 CA TRP A 89 -20.982 2.348 -0.911 1.00 0.00 C ATOM 407 C TRP A 89 -21.707 3.632 -0.521 1.00 0.00 C ATOM 408 O TRP A 89 -22.931 3.654 -0.398 1.00 0.00 O ATOM 409 CB TRP A 89 -19.736 2.163 -0.035 1.00 0.00 C ATOM 410 CG TRP A 89 -18.470 2.649 -0.679 1.00 0.00 C ATOM 411 CD1 TRP A 89 -17.870 2.136 -1.792 1.00 0.00 C ATOM 412 CD2 TRP A 89 -17.650 3.742 -0.249 1.00 0.00 C ATOM 413 NE1 TRP A 89 -16.732 2.844 -2.085 1.00 0.00 N ATOM 414 CE2 TRP A 89 -16.573 3.835 -1.151 1.00 0.00 C ATOM 415 CE3 TRP A 89 -17.723 4.651 0.810 1.00 0.00 C ATOM 416 CZ2 TRP A 89 -15.579 4.802 -1.026 1.00 0.00 C ATOM 417 CZ3 TRP A 89 -16.734 5.610 0.934 1.00 0.00 C ATOM 418 CH2 TRP A 89 -15.675 5.678 0.019 1.00 0.00 C ATOM 0 H TRP A 89 -20.387 3.296 -2.684 1.00 0.00 H new ATOM 0 HA TRP A 89 -21.654 1.505 -0.749 1.00 0.00 H new ATOM 0 HB2 TRP A 89 -19.882 2.694 0.906 1.00 0.00 H new ATOM 0 HB3 TRP A 89 -19.627 1.106 0.209 1.00 0.00 H new ATOM 0 HD1 TRP A 89 -18.238 1.294 -2.360 1.00 0.00 H new ATOM 0 HE1 TRP A 89 -16.106 2.663 -2.870 1.00 0.00 H new ATOM 0 HE3 TRP A 89 -18.537 4.606 1.519 1.00 0.00 H new ATOM 0 HZ2 TRP A 89 -14.761 4.858 -1.729 1.00 0.00 H new ATOM 0 HZ3 TRP A 89 -16.779 6.317 1.749 1.00 0.00 H new ATOM 0 HH2 TRP A 89 -14.918 6.439 0.142 1.00 0.00 H new ATOM 429 N GLY A 90 -20.941 4.699 -0.334 1.00 0.00 N ATOM 430 CA GLY A 90 -21.520 5.976 0.035 1.00 0.00 C ATOM 431 C GLY A 90 -20.976 7.122 -0.796 1.00 0.00 C ATOM 432 O GLY A 90 -21.085 8.284 -0.407 1.00 0.00 O ATOM 0 H GLY A 90 -19.926 4.703 -0.432 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -22.603 5.928 -0.083 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -21.322 6.170 1.089 1.00 0.00 H new ATOM 436 N GLN A 91 -20.387 6.794 -1.943 1.00 0.00 N ATOM 437 CA GLN A 91 -19.824 7.806 -2.829 1.00 0.00 C ATOM 438 C GLN A 91 -20.873 8.310 -3.815 1.00 0.00 C ATOM 439 O GLN A 91 -20.853 9.518 -4.132 1.00 0.00 O ATOM 440 CB GLN A 91 -18.624 7.238 -3.589 1.00 0.00 C ATOM 441 CG GLN A 91 -18.898 5.893 -4.241 1.00 0.00 C ATOM 442 CD GLN A 91 -17.817 5.489 -5.225 1.00 0.00 C ATOM 443 OE1 GLN A 91 -17.375 6.295 -6.043 1.00 0.00 O ATOM 444 NE2 GLN A 91 -17.384 4.236 -5.148 1.00 0.00 N ATOM 0 H GLN A 91 -20.288 5.836 -2.279 1.00 0.00 H new ATOM 0 HA GLN A 91 -19.493 8.645 -2.217 1.00 0.00 H new ATOM 0 HB2 GLN A 91 -18.321 7.950 -4.357 1.00 0.00 H new ATOM 0 HB3 GLN A 91 -17.785 7.135 -2.901 1.00 0.00 H new ATOM 0 HG2 GLN A 91 -18.983 5.130 -3.468 1.00 0.00 H new ATOM 0 HG3 GLN A 91 -19.857 5.933 -4.757 1.00 0.00 H new ATOM 0 HE21 GLN A 91 -17.779 3.602 -4.454 1.00 0.00 H new ATOM 0 HE22 GLN A 91 -16.656 3.908 -5.783 1.00 0.00 H new TER 453 GLN A 91