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) USER MOD Single : A 61 HIS : no HD1:sc= -0.16 X(o=-0.16,f=-0.019) USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 69 HIS : no HD1:sc= -0.609 X(o=-0.61,f=-0.18) USER MOD Single : A 75 GLN : amide:sc= -0.129 K(o=-0.13,f=-0.96) USER MOD Single : A 77 HIS : no HD1:sc= -1.39 K(o=-1.4,f=-0.47) USER MOD Single : A 83 GLN : amide:sc= -0.023 X(o=-0.023,f=0) USER MOD Single : A 85 HIS : no HD1:sc= -0.087 X(o=-0.087,f=-0.57) USER MOD Single : A 91 GLN : amide:sc= -0.0389 K(o=-0.039,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 57 16.957 -0.358 -15.977 1.00 0.00 N ATOM 2 CA TRP A 57 16.268 0.362 -14.874 1.00 0.00 C ATOM 3 C TRP A 57 17.109 0.358 -13.603 1.00 0.00 C ATOM 4 O TRP A 57 18.106 -0.358 -13.508 1.00 0.00 O ATOM 5 CB TRP A 57 14.920 -0.316 -14.618 1.00 0.00 C ATOM 6 CG TRP A 57 13.913 0.589 -13.977 1.00 0.00 C ATOM 7 CD1 TRP A 57 13.801 1.939 -14.143 1.00 0.00 C ATOM 8 CD2 TRP A 57 12.874 0.208 -13.067 1.00 0.00 C ATOM 9 NE1 TRP A 57 12.756 2.422 -13.391 1.00 0.00 N ATOM 10 CE2 TRP A 57 12.173 1.378 -12.721 1.00 0.00 C ATOM 11 CE3 TRP A 57 12.470 -1.008 -12.510 1.00 0.00 C ATOM 12 CZ2 TRP A 57 11.090 1.367 -11.845 1.00 0.00 C ATOM 13 CZ3 TRP A 57 11.396 -1.019 -11.641 1.00 0.00 C ATOM 14 CH2 TRP A 57 10.716 0.162 -11.317 1.00 0.00 C ATOM 0 HA TRP A 57 16.118 1.402 -15.164 1.00 0.00 H new ATOM 0 HB2 TRP A 57 14.520 -0.681 -15.564 1.00 0.00 H new ATOM 0 HB3 TRP A 57 15.074 -1.186 -13.980 1.00 0.00 H new ATOM 0 HD1 TRP A 57 14.440 2.540 -14.773 1.00 0.00 H new ATOM 0 HE1 TRP A 57 12.463 3.398 -13.340 1.00 0.00 H new ATOM 0 HE3 TRP A 57 12.988 -1.923 -12.755 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 10.565 2.276 -11.592 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 11.076 -1.953 -11.204 1.00 0.00 H new ATOM 0 HH2 TRP A 57 9.879 0.120 -10.636 1.00 0.00 H new ATOM 25 N GLY A 58 16.700 1.161 -12.627 1.00 0.00 N ATOM 26 CA GLY A 58 17.427 1.235 -11.373 1.00 0.00 C ATOM 27 C GLY A 58 17.498 -0.103 -10.664 1.00 0.00 C ATOM 28 O GLY A 58 18.576 -0.549 -10.274 1.00 0.00 O ATOM 0 H GLY A 58 15.878 1.762 -12.682 1.00 0.00 H new ATOM 0 HA2 GLY A 58 18.438 1.596 -11.563 1.00 0.00 H new ATOM 0 HA3 GLY A 58 16.946 1.964 -10.720 1.00 0.00 H new ATOM 32 N GLN A 59 16.344 -0.742 -10.496 1.00 0.00 N ATOM 33 CA GLN A 59 16.270 -2.038 -9.828 1.00 0.00 C ATOM 34 C GLN A 59 16.849 -1.960 -8.414 1.00 0.00 C ATOM 35 O GLN A 59 17.535 -0.999 -8.067 1.00 0.00 O ATOM 36 CB GLN A 59 16.998 -3.108 -10.662 1.00 0.00 C ATOM 37 CG GLN A 59 18.371 -3.506 -10.131 1.00 0.00 C ATOM 38 CD GLN A 59 19.273 -4.066 -11.214 1.00 0.00 C ATOM 39 OE1 GLN A 59 19.036 -5.158 -11.733 1.00 0.00 O ATOM 40 NE2 GLN A 59 20.315 -3.320 -11.560 1.00 0.00 N ATOM 0 H GLN A 59 15.444 -0.382 -10.814 1.00 0.00 H new ATOM 0 HA GLN A 59 15.221 -2.321 -9.741 1.00 0.00 H new ATOM 0 HB2 GLN A 59 16.371 -3.998 -10.712 1.00 0.00 H new ATOM 0 HB3 GLN A 59 17.111 -2.740 -11.682 1.00 0.00 H new ATOM 0 HG2 GLN A 59 18.848 -2.636 -9.679 1.00 0.00 H new ATOM 0 HG3 GLN A 59 18.251 -4.249 -9.343 1.00 0.00 H new ATOM 0 HE21 GLN A 59 20.473 -2.422 -11.104 1.00 0.00 H new ATOM 0 HE22 GLN A 59 20.958 -3.645 -12.282 1.00 0.00 H new ATOM 49 N PRO A 60 16.574 -2.975 -7.577 1.00 0.00 N ATOM 50 CA PRO A 60 17.069 -3.016 -6.197 1.00 0.00 C ATOM 51 C PRO A 60 18.575 -3.243 -6.130 1.00 0.00 C ATOM 52 O PRO A 60 19.096 -4.199 -6.704 1.00 0.00 O ATOM 53 CB PRO A 60 16.323 -4.203 -5.585 1.00 0.00 C ATOM 54 CG PRO A 60 15.991 -5.080 -6.741 1.00 0.00 C ATOM 55 CD PRO A 60 15.763 -4.161 -7.909 1.00 0.00 C ATOM 0 HA PRO A 60 16.898 -2.074 -5.675 1.00 0.00 H new ATOM 0 HB2 PRO A 60 16.942 -4.726 -4.856 1.00 0.00 H new ATOM 0 HB3 PRO A 60 15.423 -3.878 -5.063 1.00 0.00 H new ATOM 0 HG2 PRO A 60 16.803 -5.778 -6.947 1.00 0.00 H new ATOM 0 HG3 PRO A 60 15.102 -5.677 -6.535 1.00 0.00 H new ATOM 0 HD2 PRO A 60 16.083 -4.616 -8.846 1.00 0.00 H new ATOM 0 HD3 PRO A 60 14.709 -3.908 -8.021 1.00 0.00 H new ATOM 63 N HIS A 61 19.271 -2.357 -5.424 1.00 0.00 N ATOM 64 CA HIS A 61 20.719 -2.462 -5.280 1.00 0.00 C ATOM 65 C HIS A 61 21.098 -3.300 -4.060 1.00 0.00 C ATOM 66 O HIS A 61 22.275 -3.407 -3.714 1.00 0.00 O ATOM 67 CB HIS A 61 21.341 -1.070 -5.167 1.00 0.00 C ATOM 68 CG HIS A 61 21.700 -0.466 -6.489 1.00 0.00 C ATOM 69 ND1 HIS A 61 21.506 0.867 -6.786 1.00 0.00 N ATOM 70 CD2 HIS A 61 22.247 -1.019 -7.598 1.00 0.00 C ATOM 71 CE1 HIS A 61 21.915 1.106 -8.019 1.00 0.00 C ATOM 72 NE2 HIS A 61 22.371 -0.022 -8.532 1.00 0.00 N ATOM 0 H HIS A 61 18.856 -1.559 -4.943 1.00 0.00 H new ATOM 0 HA HIS A 61 21.107 -2.960 -6.169 1.00 0.00 H new ATOM 0 HB2 HIS A 61 20.643 -0.410 -4.653 1.00 0.00 H new ATOM 0 HB3 HIS A 61 22.237 -1.130 -4.549 1.00 0.00 H new ATOM 0 HD2 HIS A 61 22.533 -2.053 -7.724 1.00 0.00 H new ATOM 0 HE1 HIS A 61 21.882 2.061 -8.522 1.00 0.00 H new ATOM 0 HE2 HIS A 61 22.754 -0.134 -9.471 1.00 0.00 H new ATOM 81 N GLY A 62 20.100 -3.894 -3.409 1.00 0.00 N ATOM 82 CA GLY A 62 20.361 -4.710 -2.239 1.00 0.00 C ATOM 83 C GLY A 62 19.088 -5.161 -1.550 1.00 0.00 C ATOM 84 O GLY A 62 19.016 -5.193 -0.322 1.00 0.00 O ATOM 0 H GLY A 62 19.117 -3.824 -3.672 1.00 0.00 H new ATOM 0 HA2 GLY A 62 20.941 -5.585 -2.532 1.00 0.00 H new ATOM 0 HA3 GLY A 62 20.971 -4.145 -1.534 1.00 0.00 H new ATOM 88 N GLY A 63 18.080 -5.510 -2.344 1.00 0.00 N ATOM 89 CA GLY A 63 16.818 -5.958 -1.785 1.00 0.00 C ATOM 90 C GLY A 63 15.642 -5.656 -2.693 1.00 0.00 C ATOM 91 O GLY A 63 15.416 -6.355 -3.681 1.00 0.00 O ATOM 0 H GLY A 63 18.115 -5.490 -3.363 1.00 0.00 H new ATOM 0 HA2 GLY A 63 16.866 -7.032 -1.602 1.00 0.00 H new ATOM 0 HA3 GLY A 63 16.661 -5.477 -0.820 1.00 0.00 H new ATOM 95 N GLY A 64 14.889 -4.613 -2.357 1.00 0.00 N ATOM 96 CA GLY A 64 13.739 -4.240 -3.159 1.00 0.00 C ATOM 97 C GLY A 64 13.606 -2.738 -3.320 1.00 0.00 C ATOM 98 O GLY A 64 14.577 -2.000 -3.156 1.00 0.00 O ATOM 0 H GLY A 64 15.055 -4.020 -1.544 1.00 0.00 H new ATOM 0 HA2 GLY A 64 13.821 -4.702 -4.143 1.00 0.00 H new ATOM 0 HA3 GLY A 64 12.834 -4.634 -2.696 1.00 0.00 H new ATOM 102 N TRP A 65 12.401 -2.288 -3.651 1.00 0.00 N ATOM 103 CA TRP A 65 12.139 -0.866 -3.846 1.00 0.00 C ATOM 104 C TRP A 65 10.720 -0.515 -3.415 1.00 0.00 C ATOM 105 O TRP A 65 10.504 0.022 -2.328 1.00 0.00 O ATOM 106 CB TRP A 65 12.355 -0.477 -5.316 1.00 0.00 C ATOM 107 CG TRP A 65 12.167 -1.617 -6.273 1.00 0.00 C ATOM 108 CD1 TRP A 65 12.935 -2.742 -6.365 1.00 0.00 C ATOM 109 CD2 TRP A 65 11.149 -1.744 -7.272 1.00 0.00 C ATOM 110 NE1 TRP A 65 12.455 -3.563 -7.354 1.00 0.00 N ATOM 111 CE2 TRP A 65 11.359 -2.972 -7.928 1.00 0.00 C ATOM 112 CE3 TRP A 65 10.078 -0.941 -7.674 1.00 0.00 C ATOM 113 CZ2 TRP A 65 10.539 -3.413 -8.963 1.00 0.00 C ATOM 114 CZ3 TRP A 65 9.265 -1.380 -8.702 1.00 0.00 C ATOM 115 CH2 TRP A 65 9.499 -2.607 -9.336 1.00 0.00 C ATOM 0 H TRP A 65 11.588 -2.888 -3.790 1.00 0.00 H new ATOM 0 HA TRP A 65 12.838 -0.304 -3.227 1.00 0.00 H new ATOM 0 HB2 TRP A 65 11.662 0.323 -5.577 1.00 0.00 H new ATOM 0 HB3 TRP A 65 13.362 -0.078 -5.433 1.00 0.00 H new ATOM 0 HD1 TRP A 65 13.796 -2.955 -5.749 1.00 0.00 H new ATOM 0 HE1 TRP A 65 12.849 -4.466 -7.619 1.00 0.00 H new ATOM 0 HE3 TRP A 65 9.889 0.006 -7.190 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 10.718 -4.358 -9.454 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 8.435 -0.767 -9.022 1.00 0.00 H new ATOM 0 HH2 TRP A 65 8.845 -2.923 -10.135 1.00 0.00 H new ATOM 126 N GLY A 66 9.757 -0.824 -4.273 1.00 0.00 N ATOM 127 CA GLY A 66 8.367 -0.541 -3.967 1.00 0.00 C ATOM 128 C GLY A 66 7.514 -1.794 -3.924 1.00 0.00 C ATOM 129 O GLY A 66 6.285 -1.715 -3.934 1.00 0.00 O ATOM 0 H GLY A 66 9.914 -1.267 -5.178 1.00 0.00 H new ATOM 0 HA2 GLY A 66 8.307 -0.031 -3.005 1.00 0.00 H new ATOM 0 HA3 GLY A 66 7.966 0.142 -4.715 1.00 0.00 H new ATOM 133 N GLN A 67 8.164 -2.955 -3.876 1.00 0.00 N ATOM 134 CA GLN A 67 7.452 -4.227 -3.830 1.00 0.00 C ATOM 135 C GLN A 67 6.933 -4.510 -2.423 1.00 0.00 C ATOM 136 O GLN A 67 7.486 -4.021 -1.438 1.00 0.00 O ATOM 137 CB GLN A 67 8.372 -5.363 -4.286 1.00 0.00 C ATOM 138 CG GLN A 67 9.550 -5.603 -3.356 1.00 0.00 C ATOM 139 CD GLN A 67 10.519 -6.635 -3.897 1.00 0.00 C ATOM 140 OE1 GLN A 67 11.603 -6.296 -4.372 1.00 0.00 O ATOM 141 NE2 GLN A 67 10.133 -7.903 -3.828 1.00 0.00 N ATOM 0 H GLN A 67 9.180 -3.040 -3.868 1.00 0.00 H new ATOM 0 HA GLN A 67 6.599 -4.164 -4.505 1.00 0.00 H new ATOM 0 HB2 GLN A 67 7.790 -6.281 -4.365 1.00 0.00 H new ATOM 0 HB3 GLN A 67 8.748 -5.137 -5.284 1.00 0.00 H new ATOM 0 HG2 GLN A 67 10.078 -4.663 -3.195 1.00 0.00 H new ATOM 0 HG3 GLN A 67 9.180 -5.931 -2.385 1.00 0.00 H new ATOM 0 HE21 GLN A 67 9.226 -8.139 -3.426 1.00 0.00 H new ATOM 0 HE22 GLN A 67 10.744 -8.642 -4.177 1.00 0.00 H new ATOM 150 N PRO A 68 5.856 -5.308 -2.310 1.00 0.00 N ATOM 151 CA PRO A 68 5.263 -5.654 -1.014 1.00 0.00 C ATOM 152 C PRO A 68 6.217 -6.458 -0.137 1.00 0.00 C ATOM 153 O PRO A 68 7.175 -7.053 -0.629 1.00 0.00 O ATOM 154 CB PRO A 68 4.044 -6.505 -1.386 1.00 0.00 C ATOM 155 CG PRO A 68 4.323 -7.003 -2.761 1.00 0.00 C ATOM 156 CD PRO A 68 5.135 -5.933 -3.432 1.00 0.00 C ATOM 0 HA PRO A 68 5.017 -4.764 -0.435 1.00 0.00 H new ATOM 0 HB2 PRO A 68 3.912 -7.331 -0.687 1.00 0.00 H new ATOM 0 HB3 PRO A 68 3.128 -5.915 -1.359 1.00 0.00 H new ATOM 0 HG2 PRO A 68 4.869 -7.946 -2.731 1.00 0.00 H new ATOM 0 HG3 PRO A 68 3.396 -7.188 -3.304 1.00 0.00 H new ATOM 0 HD2 PRO A 68 5.821 -6.350 -4.169 1.00 0.00 H new ATOM 0 HD3 PRO A 68 4.503 -5.215 -3.955 1.00 0.00 H new ATOM 164 N HIS A 69 5.943 -6.475 1.162 1.00 0.00 N ATOM 165 CA HIS A 69 6.772 -7.211 2.109 1.00 0.00 C ATOM 166 C HIS A 69 5.963 -8.307 2.793 1.00 0.00 C ATOM 167 O HIS A 69 5.124 -8.031 3.651 1.00 0.00 O ATOM 168 CB HIS A 69 7.358 -6.267 3.156 1.00 0.00 C ATOM 169 CG HIS A 69 6.360 -5.306 3.724 1.00 0.00 C ATOM 170 ND1 HIS A 69 5.835 -5.428 4.994 1.00 0.00 N ATOM 171 CD2 HIS A 69 5.790 -4.201 3.189 1.00 0.00 C ATOM 172 CE1 HIS A 69 4.986 -4.441 5.215 1.00 0.00 C ATOM 173 NE2 HIS A 69 4.941 -3.682 4.135 1.00 0.00 N ATOM 0 H HIS A 69 5.153 -5.987 1.584 1.00 0.00 H new ATOM 0 HA HIS A 69 7.589 -7.673 1.555 1.00 0.00 H new ATOM 0 HB2 HIS A 69 7.784 -6.857 3.967 1.00 0.00 H new ATOM 0 HB3 HIS A 69 8.177 -5.704 2.708 1.00 0.00 H new ATOM 0 HD2 HIS A 69 5.970 -3.802 2.202 1.00 0.00 H new ATOM 0 HE1 HIS A 69 4.424 -4.282 6.124 1.00 0.00 H new ATOM 0 HE2 HIS A 69 4.368 -2.846 4.022 1.00 0.00 H new ATOM 182 N GLY A 70 6.218 -9.549 2.404 1.00 0.00 N ATOM 183 CA GLY A 70 5.504 -10.671 2.985 1.00 0.00 C ATOM 184 C GLY A 70 4.296 -11.078 2.162 1.00 0.00 C ATOM 185 O GLY A 70 3.874 -12.234 2.198 1.00 0.00 O ATOM 0 H GLY A 70 6.907 -9.801 1.696 1.00 0.00 H new ATOM 0 HA2 GLY A 70 6.181 -11.521 3.076 1.00 0.00 H new ATOM 0 HA3 GLY A 70 5.182 -10.410 3.993 1.00 0.00 H new ATOM 189 N GLY A 71 3.738 -10.128 1.419 1.00 0.00 N ATOM 190 CA GLY A 71 2.578 -10.414 0.595 1.00 0.00 C ATOM 191 C GLY A 71 1.674 -9.207 0.426 1.00 0.00 C ATOM 192 O GLY A 71 0.789 -8.968 1.247 1.00 0.00 O ATOM 0 H GLY A 71 4.069 -9.164 1.373 1.00 0.00 H new ATOM 0 HA2 GLY A 71 2.908 -10.757 -0.386 1.00 0.00 H new ATOM 0 HA3 GLY A 71 2.010 -11.229 1.043 1.00 0.00 H new ATOM 196 N GLY A 72 1.898 -8.447 -0.642 1.00 0.00 N ATOM 197 CA GLY A 72 1.088 -7.269 -0.896 1.00 0.00 C ATOM 198 C GLY A 72 1.151 -6.264 0.238 1.00 0.00 C ATOM 199 O GLY A 72 2.095 -6.264 1.027 1.00 0.00 O ATOM 0 H GLY A 72 2.625 -8.626 -1.335 1.00 0.00 H new ATOM 0 HA2 GLY A 72 1.424 -6.793 -1.818 1.00 0.00 H new ATOM 0 HA3 GLY A 72 0.052 -7.571 -1.052 1.00 0.00 H new ATOM 203 N TRP A 73 0.143 -5.403 0.311 1.00 0.00 N ATOM 204 CA TRP A 73 0.082 -4.377 1.348 1.00 0.00 C ATOM 205 C TRP A 73 -1.349 -4.198 1.843 1.00 0.00 C ATOM 206 O TRP A 73 -1.722 -4.710 2.898 1.00 0.00 O ATOM 207 CB TRP A 73 0.626 -3.042 0.822 1.00 0.00 C ATOM 208 CG TRP A 73 0.563 -2.913 -0.672 1.00 0.00 C ATOM 209 CD1 TRP A 73 1.211 -3.691 -1.586 1.00 0.00 C ATOM 210 CD2 TRP A 73 -0.188 -1.952 -1.422 1.00 0.00 C ATOM 211 NE1 TRP A 73 0.906 -3.279 -2.858 1.00 0.00 N ATOM 212 CE2 TRP A 73 0.051 -2.211 -2.786 1.00 0.00 C ATOM 213 CE3 TRP A 73 -1.040 -0.900 -1.076 1.00 0.00 C ATOM 214 CZ2 TRP A 73 -0.532 -1.455 -3.801 1.00 0.00 C ATOM 215 CZ3 TRP A 73 -1.617 -0.151 -2.084 1.00 0.00 C ATOM 216 CH2 TRP A 73 -1.361 -0.431 -3.432 1.00 0.00 C ATOM 0 H TRP A 73 -0.645 -5.394 -0.336 1.00 0.00 H new ATOM 0 HA TRP A 73 0.703 -4.703 2.182 1.00 0.00 H new ATOM 0 HB2 TRP A 73 0.061 -2.226 1.273 1.00 0.00 H new ATOM 0 HB3 TRP A 73 1.661 -2.929 1.145 1.00 0.00 H new ATOM 0 HD1 TRP A 73 1.869 -4.512 -1.343 1.00 0.00 H new ATOM 0 HE1 TRP A 73 1.258 -3.699 -3.718 1.00 0.00 H new ATOM 0 HE3 TRP A 73 -1.244 -0.676 -0.039 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 -0.337 -1.670 -4.841 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -2.277 0.665 -1.828 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -1.827 0.174 -4.196 1.00 0.00 H new ATOM 227 N GLY A 74 -2.145 -3.472 1.068 1.00 0.00 N ATOM 228 CA GLY A 74 -3.529 -3.237 1.436 1.00 0.00 C ATOM 229 C GLY A 74 -4.504 -3.831 0.436 1.00 0.00 C ATOM 230 O GLY A 74 -5.692 -3.510 0.453 1.00 0.00 O ATOM 0 H GLY A 74 -1.857 -3.041 0.190 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -3.718 -3.665 2.421 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -3.703 -2.164 1.516 1.00 0.00 H new ATOM 234 N GLN A 75 -4.002 -4.699 -0.440 1.00 0.00 N ATOM 235 CA GLN A 75 -4.839 -5.335 -1.449 1.00 0.00 C ATOM 236 C GLN A 75 -5.436 -6.638 -0.919 1.00 0.00 C ATOM 237 O GLN A 75 -4.874 -7.267 -0.023 1.00 0.00 O ATOM 238 CB GLN A 75 -4.024 -5.612 -2.715 1.00 0.00 C ATOM 239 CG GLN A 75 -2.927 -6.645 -2.519 1.00 0.00 C ATOM 240 CD GLN A 75 -2.012 -6.759 -3.723 1.00 0.00 C ATOM 241 OE1 GLN A 75 -2.207 -6.082 -4.733 1.00 0.00 O ATOM 242 NE2 GLN A 75 -1.006 -7.619 -3.622 1.00 0.00 N ATOM 0 H GLN A 75 -3.021 -4.976 -0.470 1.00 0.00 H new ATOM 0 HA GLN A 75 -5.655 -4.654 -1.691 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -4.696 -5.953 -3.502 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -3.576 -4.680 -3.060 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -2.336 -6.380 -1.642 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -3.379 -7.616 -2.318 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -0.881 -8.160 -2.766 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -0.357 -7.739 -4.400 1.00 0.00 H new ATOM 251 N PRO A 76 -6.587 -7.060 -1.470 1.00 0.00 N ATOM 252 CA PRO A 76 -7.256 -8.295 -1.048 1.00 0.00 C ATOM 253 C PRO A 76 -6.450 -9.539 -1.404 1.00 0.00 C ATOM 254 O PRO A 76 -5.736 -9.563 -2.406 1.00 0.00 O ATOM 255 CB PRO A 76 -8.575 -8.273 -1.826 1.00 0.00 C ATOM 256 CG PRO A 76 -8.308 -7.408 -3.007 1.00 0.00 C ATOM 257 CD PRO A 76 -7.323 -6.371 -2.545 1.00 0.00 C ATOM 0 HA PRO A 76 -7.386 -8.337 0.033 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -8.871 -9.277 -2.130 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -9.386 -7.872 -1.218 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -7.902 -7.991 -3.834 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -9.226 -6.942 -3.365 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -6.659 -6.059 -3.351 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -7.824 -5.475 -2.179 1.00 0.00 H new ATOM 265 N HIS A 77 -6.570 -10.570 -0.575 1.00 0.00 N ATOM 266 CA HIS A 77 -5.853 -11.820 -0.802 1.00 0.00 C ATOM 267 C HIS A 77 -6.741 -12.854 -1.494 1.00 0.00 C ATOM 268 O HIS A 77 -6.345 -14.007 -1.664 1.00 0.00 O ATOM 269 CB HIS A 77 -5.339 -12.383 0.524 1.00 0.00 C ATOM 270 CG HIS A 77 -4.259 -13.406 0.362 1.00 0.00 C ATOM 271 ND1 HIS A 77 -3.561 -13.939 1.425 1.00 0.00 N ATOM 272 CD2 HIS A 77 -3.756 -13.997 -0.749 1.00 0.00 C ATOM 273 CE1 HIS A 77 -2.675 -14.811 0.976 1.00 0.00 C ATOM 274 NE2 HIS A 77 -2.775 -14.865 -0.339 1.00 0.00 N ATOM 0 H HIS A 77 -7.156 -10.565 0.260 1.00 0.00 H new ATOM 0 HA HIS A 77 -5.008 -11.605 -1.456 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -4.962 -11.563 1.136 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -6.172 -12.829 1.067 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -4.069 -13.818 -1.767 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -1.987 -15.382 1.582 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -2.214 -15.456 -0.952 1.00 0.00 H new ATOM 283 N GLY A 78 -7.942 -12.439 -1.891 1.00 0.00 N ATOM 284 CA GLY A 78 -8.856 -13.347 -2.557 1.00 0.00 C ATOM 285 C GLY A 78 -10.309 -12.993 -2.310 1.00 0.00 C ATOM 286 O GLY A 78 -11.130 -13.867 -2.032 1.00 0.00 O ATOM 0 H GLY A 78 -8.296 -11.491 -1.763 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -8.659 -13.334 -3.629 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -8.669 -14.364 -2.211 1.00 0.00 H new ATOM 290 N GLY A 79 -10.628 -11.706 -2.411 1.00 0.00 N ATOM 291 CA GLY A 79 -11.992 -11.261 -2.193 1.00 0.00 C ATOM 292 C GLY A 79 -12.099 -9.754 -2.075 1.00 0.00 C ATOM 293 O GLY A 79 -12.415 -9.069 -3.048 1.00 0.00 O ATOM 0 H GLY A 79 -9.966 -10.964 -2.640 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -12.618 -11.603 -3.017 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -12.380 -11.722 -1.285 1.00 0.00 H new ATOM 297 N GLY A 80 -11.835 -9.236 -0.880 1.00 0.00 N ATOM 298 CA GLY A 80 -11.910 -7.803 -0.660 1.00 0.00 C ATOM 299 C GLY A 80 -11.337 -7.391 0.681 1.00 0.00 C ATOM 300 O GLY A 80 -10.568 -8.133 1.291 1.00 0.00 O ATOM 0 H GLY A 80 -11.571 -9.782 -0.060 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -11.371 -7.288 -1.455 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -12.950 -7.483 -0.721 1.00 0.00 H new ATOM 304 N TRP A 81 -11.708 -6.199 1.136 1.00 0.00 N ATOM 305 CA TRP A 81 -11.222 -5.679 2.410 1.00 0.00 C ATOM 306 C TRP A 81 -12.279 -4.805 3.075 1.00 0.00 C ATOM 307 O TRP A 81 -12.965 -5.237 4.002 1.00 0.00 O ATOM 308 CB TRP A 81 -9.929 -4.876 2.205 1.00 0.00 C ATOM 309 CG TRP A 81 -9.796 -4.291 0.829 1.00 0.00 C ATOM 310 CD1 TRP A 81 -9.652 -4.978 -0.341 1.00 0.00 C ATOM 311 CD2 TRP A 81 -9.793 -2.902 0.482 1.00 0.00 C ATOM 312 NE1 TRP A 81 -9.567 -4.104 -1.395 1.00 0.00 N ATOM 313 CE2 TRP A 81 -9.649 -2.822 -0.916 1.00 0.00 C ATOM 314 CE3 TRP A 81 -9.901 -1.717 1.217 1.00 0.00 C ATOM 315 CZ2 TRP A 81 -9.609 -1.606 -1.593 1.00 0.00 C ATOM 316 CZ3 TRP A 81 -9.861 -0.510 0.544 1.00 0.00 C ATOM 317 CH2 TRP A 81 -9.716 -0.462 -0.848 1.00 0.00 C ATOM 0 H TRP A 81 -12.344 -5.574 0.641 1.00 0.00 H new ATOM 0 HA TRP A 81 -11.011 -6.526 3.063 1.00 0.00 H new ATOM 0 HB2 TRP A 81 -9.892 -4.070 2.938 1.00 0.00 H new ATOM 0 HB3 TRP A 81 -9.074 -5.524 2.399 1.00 0.00 H new ATOM 0 HD1 TRP A 81 -9.611 -6.054 -0.425 1.00 0.00 H new ATOM 0 HE1 TRP A 81 -9.460 -4.365 -2.375 1.00 0.00 H new ATOM 0 HE3 TRP A 81 -10.014 -1.744 2.291 1.00 0.00 H new ATOM 0 HZ2 TRP A 81 -9.498 -1.566 -2.667 1.00 0.00 H new ATOM 0 HZ3 TRP A 81 -9.943 0.411 1.101 1.00 0.00 H new ATOM 0 HH2 TRP A 81 -9.688 0.497 -1.344 1.00 0.00 H new ATOM 328 N GLY A 82 -12.406 -3.577 2.592 1.00 0.00 N ATOM 329 CA GLY A 82 -13.382 -2.657 3.143 1.00 0.00 C ATOM 330 C GLY A 82 -14.577 -2.464 2.229 1.00 0.00 C ATOM 331 O GLY A 82 -15.646 -2.047 2.675 1.00 0.00 O ATOM 0 H GLY A 82 -11.849 -3.200 1.826 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -13.723 -3.030 4.109 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -12.907 -1.693 3.323 1.00 0.00 H new ATOM 335 N GLN A 83 -14.397 -2.770 0.947 1.00 0.00 N ATOM 336 CA GLN A 83 -15.469 -2.629 -0.030 1.00 0.00 C ATOM 337 C GLN A 83 -16.625 -3.574 0.290 1.00 0.00 C ATOM 338 O GLN A 83 -16.431 -4.614 0.919 1.00 0.00 O ATOM 339 CB GLN A 83 -14.943 -2.906 -1.440 1.00 0.00 C ATOM 340 CG GLN A 83 -14.504 -4.346 -1.654 1.00 0.00 C ATOM 341 CD GLN A 83 -13.689 -4.526 -2.920 1.00 0.00 C ATOM 342 OE1 GLN A 83 -14.130 -4.165 -4.012 1.00 0.00 O ATOM 343 NE2 GLN A 83 -12.493 -5.084 -2.779 1.00 0.00 N ATOM 0 H GLN A 83 -13.519 -3.117 0.562 1.00 0.00 H new ATOM 0 HA GLN A 83 -15.837 -1.604 0.017 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -15.720 -2.661 -2.163 1.00 0.00 H new ATOM 0 HB3 GLN A 83 -14.100 -2.244 -1.641 1.00 0.00 H new ATOM 0 HG2 GLN A 83 -13.915 -4.673 -0.797 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -15.384 -4.987 -1.699 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -12.168 -5.368 -1.855 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -11.899 -5.229 -3.595 1.00 0.00 H new ATOM 352 N PRO A 84 -17.849 -3.225 -0.143 1.00 0.00 N ATOM 353 CA PRO A 84 -19.038 -4.049 0.099 1.00 0.00 C ATOM 354 C PRO A 84 -18.976 -5.383 -0.635 1.00 0.00 C ATOM 355 O PRO A 84 -18.028 -5.655 -1.371 1.00 0.00 O ATOM 356 CB PRO A 84 -20.187 -3.195 -0.442 1.00 0.00 C ATOM 357 CG PRO A 84 -19.551 -2.274 -1.425 1.00 0.00 C ATOM 358 CD PRO A 84 -18.170 -2.002 -0.902 1.00 0.00 C ATOM 0 HA PRO A 84 -19.144 -4.307 1.153 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -20.949 -3.813 -0.916 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -20.678 -2.641 0.358 1.00 0.00 H new ATOM 0 HG2 PRO A 84 -19.511 -2.727 -2.415 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -20.121 -1.350 -1.520 1.00 0.00 H new ATOM 0 HD2 PRO A 84 -17.459 -1.832 -1.711 1.00 0.00 H new ATOM 0 HD3 PRO A 84 -18.147 -1.117 -0.267 1.00 0.00 H new ATOM 366 N HIS A 85 -19.993 -6.213 -0.430 1.00 0.00 N ATOM 367 CA HIS A 85 -20.056 -7.519 -1.073 1.00 0.00 C ATOM 368 C HIS A 85 -20.978 -7.483 -2.289 1.00 0.00 C ATOM 369 O HIS A 85 -20.769 -8.209 -3.261 1.00 0.00 O ATOM 370 CB HIS A 85 -20.544 -8.577 -0.082 1.00 0.00 C ATOM 371 CG HIS A 85 -21.824 -8.210 0.604 1.00 0.00 C ATOM 372 ND1 HIS A 85 -21.869 -7.492 1.779 1.00 0.00 N ATOM 373 CD2 HIS A 85 -23.112 -8.466 0.272 1.00 0.00 C ATOM 374 CE1 HIS A 85 -23.128 -7.322 2.142 1.00 0.00 C ATOM 375 NE2 HIS A 85 -23.901 -7.903 1.244 1.00 0.00 N ATOM 0 H HIS A 85 -20.785 -6.004 0.177 1.00 0.00 H new ATOM 0 HA HIS A 85 -19.052 -7.780 -1.407 1.00 0.00 H new ATOM 0 HB2 HIS A 85 -20.682 -9.521 -0.609 1.00 0.00 H new ATOM 0 HB3 HIS A 85 -19.773 -8.742 0.670 1.00 0.00 H new ATOM 0 HD2 HIS A 85 -23.454 -9.011 -0.595 1.00 0.00 H new ATOM 0 HE1 HIS A 85 -23.467 -6.797 3.023 1.00 0.00 H new ATOM 0 HE2 HIS A 85 -24.920 -7.929 1.268 1.00 0.00 H new ATOM 384 N GLY A 86 -21.997 -6.631 -2.227 1.00 0.00 N ATOM 385 CA GLY A 86 -22.934 -6.515 -3.328 1.00 0.00 C ATOM 386 C GLY A 86 -23.749 -5.238 -3.263 1.00 0.00 C ATOM 387 O GLY A 86 -24.884 -5.194 -3.737 1.00 0.00 O ATOM 0 H GLY A 86 -22.190 -6.019 -1.434 1.00 0.00 H new ATOM 0 HA2 GLY A 86 -22.388 -6.546 -4.271 1.00 0.00 H new ATOM 0 HA3 GLY A 86 -23.607 -7.373 -3.321 1.00 0.00 H new ATOM 391 N GLY A 87 -23.170 -4.198 -2.673 1.00 0.00 N ATOM 392 CA GLY A 87 -23.864 -2.929 -2.558 1.00 0.00 C ATOM 393 C GLY A 87 -23.142 -1.950 -1.653 1.00 0.00 C ATOM 394 O GLY A 87 -22.273 -1.204 -2.103 1.00 0.00 O ATOM 0 H GLY A 87 -22.232 -4.211 -2.272 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -23.975 -2.488 -3.549 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -24.869 -3.102 -2.172 1.00 0.00 H new ATOM 398 N GLY A 88 -23.503 -1.954 -0.374 1.00 0.00 N ATOM 399 CA GLY A 88 -22.873 -1.056 0.577 1.00 0.00 C ATOM 400 C GLY A 88 -22.583 -1.725 1.905 1.00 0.00 C ATOM 401 O GLY A 88 -22.454 -2.947 1.978 1.00 0.00 O ATOM 0 H GLY A 88 -24.220 -2.562 0.021 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -21.942 -0.679 0.153 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -23.520 -0.195 0.742 1.00 0.00 H new ATOM 405 N TRP A 89 -22.472 -0.920 2.956 1.00 0.00 N ATOM 406 CA TRP A 89 -22.185 -1.436 4.291 1.00 0.00 C ATOM 407 C TRP A 89 -22.852 -0.574 5.357 1.00 0.00 C ATOM 408 O TRP A 89 -23.892 -0.939 5.906 1.00 0.00 O ATOM 409 CB TRP A 89 -20.671 -1.491 4.532 1.00 0.00 C ATOM 410 CG TRP A 89 -19.894 -0.510 3.704 1.00 0.00 C ATOM 411 CD1 TRP A 89 -19.755 -0.514 2.346 1.00 0.00 C ATOM 412 CD2 TRP A 89 -19.149 0.618 4.178 1.00 0.00 C ATOM 413 NE1 TRP A 89 -18.977 0.542 1.946 1.00 0.00 N ATOM 414 CE2 TRP A 89 -18.590 1.252 3.053 1.00 0.00 C ATOM 415 CE3 TRP A 89 -18.902 1.154 5.446 1.00 0.00 C ATOM 416 CZ2 TRP A 89 -17.799 2.394 3.157 1.00 0.00 C ATOM 417 CZ3 TRP A 89 -18.117 2.288 5.548 1.00 0.00 C ATOM 418 CH2 TRP A 89 -17.574 2.896 4.410 1.00 0.00 C ATOM 0 H TRP A 89 -22.576 0.094 2.910 1.00 0.00 H new ATOM 0 HA TRP A 89 -22.589 -2.446 4.358 1.00 0.00 H new ATOM 0 HB2 TRP A 89 -20.472 -1.301 5.587 1.00 0.00 H new ATOM 0 HB3 TRP A 89 -20.314 -2.498 4.317 1.00 0.00 H new ATOM 0 HD1 TRP A 89 -20.195 -1.244 1.682 1.00 0.00 H new ATOM 0 HE1 TRP A 89 -18.727 0.763 0.982 1.00 0.00 H new ATOM 0 HE3 TRP A 89 -19.317 0.691 6.329 1.00 0.00 H new ATOM 0 HZ2 TRP A 89 -17.379 2.866 2.281 1.00 0.00 H new ATOM 0 HZ3 TRP A 89 -17.920 2.711 6.522 1.00 0.00 H new ATOM 0 HH2 TRP A 89 -16.964 3.780 4.523 1.00 0.00 H new ATOM 429 N GLY A 90 -22.247 0.571 5.641 1.00 0.00 N ATOM 430 CA GLY A 90 -22.792 1.475 6.637 1.00 0.00 C ATOM 431 C GLY A 90 -22.792 2.919 6.175 1.00 0.00 C ATOM 432 O GLY A 90 -22.922 3.836 6.984 1.00 0.00 O ATOM 0 H GLY A 90 -21.386 0.892 5.199 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -23.812 1.174 6.876 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -22.211 1.391 7.555 1.00 0.00 H new ATOM 436 N GLN A 91 -22.645 3.123 4.867 1.00 0.00 N ATOM 437 CA GLN A 91 -22.629 4.468 4.303 1.00 0.00 C ATOM 438 C GLN A 91 -23.935 5.198 4.598 1.00 0.00 C ATOM 439 O GLN A 91 -24.862 5.111 3.765 1.00 0.00 O ATOM 440 CB GLN A 91 -22.396 4.407 2.791 1.00 0.00 C ATOM 441 CG GLN A 91 -23.230 3.348 2.089 1.00 0.00 C ATOM 442 CD GLN A 91 -23.290 3.555 0.589 1.00 0.00 C ATOM 443 OE1 GLN A 91 -22.728 4.513 0.059 1.00 0.00 O ATOM 444 NE2 GLN A 91 -23.975 2.653 -0.106 1.00 0.00 N ATOM 0 H GLN A 91 -22.536 2.376 4.181 1.00 0.00 H new ATOM 0 HA GLN A 91 -21.812 5.020 4.768 1.00 0.00 H new ATOM 0 HB2 GLN A 91 -22.621 5.381 2.358 1.00 0.00 H new ATOM 0 HB3 GLN A 91 -21.341 4.211 2.602 1.00 0.00 H new ATOM 0 HG2 GLN A 91 -22.813 2.363 2.300 1.00 0.00 H new ATOM 0 HG3 GLN A 91 -24.242 3.359 2.495 1.00 0.00 H new ATOM 0 HE21 GLN A 91 -24.426 1.874 0.374 1.00 0.00 H new ATOM 0 HE22 GLN A 91 -24.050 2.740 -1.120 1.00 0.00 H new TER 453 GLN A 91