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=-0.00605 K(o=-0.0061,f=-0.58) USER MOD Single : A 61 HIS : no HD1:sc= -2.77 K(o=-2.8,f=-0.79) USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 69 HIS : no HD1:sc= -0.0195 K(o=-0.02,f=-1.1) USER MOD Single : A 75 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 77 HIS : no HD1:sc= -0.113 X(o=-0.11,f=0) USER MOD Single : A 83 GLN : amide:sc= 0 X(o=0,f=0.006) USER MOD Single : A 85 HIS : no HD1:sc= -0.0452 X(o=-0.045,f=0) USER MOD Single : A 91 GLN : amide:sc= -0.161 X(o=-0.16,f=-0.083) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 57 18.689 5.683 -11.465 1.00 0.00 N ATOM 2 CA TRP A 57 18.113 4.492 -10.786 1.00 0.00 C ATOM 3 C TRP A 57 18.148 3.269 -11.697 1.00 0.00 C ATOM 4 O TRP A 57 18.779 3.286 -12.753 1.00 0.00 O ATOM 5 CB TRP A 57 16.672 4.810 -10.385 1.00 0.00 C ATOM 6 CG TRP A 57 16.281 4.223 -9.063 1.00 0.00 C ATOM 7 CD1 TRP A 57 16.873 4.455 -7.855 1.00 0.00 C ATOM 8 CD2 TRP A 57 15.210 3.304 -8.816 1.00 0.00 C ATOM 9 NE1 TRP A 57 16.235 3.738 -6.872 1.00 0.00 N ATOM 10 CE2 TRP A 57 15.212 3.023 -7.437 1.00 0.00 C ATOM 11 CE3 TRP A 57 14.249 2.693 -9.626 1.00 0.00 C ATOM 12 CZ2 TRP A 57 14.291 2.157 -6.852 1.00 0.00 C ATOM 13 CZ3 TRP A 57 13.336 1.833 -9.045 1.00 0.00 C ATOM 14 CH2 TRP A 57 13.362 1.573 -7.669 1.00 0.00 C ATOM 0 HA TRP A 57 18.707 4.261 -9.902 1.00 0.00 H new ATOM 0 HB2 TRP A 57 16.543 5.892 -10.347 1.00 0.00 H new ATOM 0 HB3 TRP A 57 15.997 4.436 -11.155 1.00 0.00 H new ATOM 0 HD1 TRP A 57 17.719 5.107 -7.695 1.00 0.00 H new ATOM 0 HE1 TRP A 57 16.483 3.738 -5.883 1.00 0.00 H new ATOM 0 HE3 TRP A 57 14.220 2.889 -10.688 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 14.310 1.954 -5.791 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 12.590 1.354 -9.662 1.00 0.00 H new ATOM 0 HH2 TRP A 57 12.634 0.898 -7.244 1.00 0.00 H new ATOM 25 N GLY A 58 17.464 2.208 -11.279 1.00 0.00 N ATOM 26 CA GLY A 58 17.429 0.990 -12.069 1.00 0.00 C ATOM 27 C GLY A 58 17.270 -0.251 -11.213 1.00 0.00 C ATOM 28 O GLY A 58 16.663 -1.233 -11.640 1.00 0.00 O ATOM 0 H GLY A 58 16.934 2.170 -10.408 1.00 0.00 H new ATOM 0 HA2 GLY A 58 16.605 1.045 -12.780 1.00 0.00 H new ATOM 0 HA3 GLY A 58 18.347 0.911 -12.651 1.00 0.00 H new ATOM 32 N GLN A 59 17.819 -0.208 -10.003 1.00 0.00 N ATOM 33 CA GLN A 59 17.735 -1.338 -9.086 1.00 0.00 C ATOM 34 C GLN A 59 17.305 -0.878 -7.694 1.00 0.00 C ATOM 35 O GLN A 59 17.540 0.268 -7.311 1.00 0.00 O ATOM 36 CB GLN A 59 19.084 -2.056 -9.004 1.00 0.00 C ATOM 37 CG GLN A 59 20.173 -1.237 -8.328 1.00 0.00 C ATOM 38 CD GLN A 59 21.544 -1.871 -8.455 1.00 0.00 C ATOM 39 OE1 GLN A 59 21.893 -2.419 -9.501 1.00 0.00 O ATOM 40 NE2 GLN A 59 22.330 -1.801 -7.387 1.00 0.00 N ATOM 0 H GLN A 59 18.326 0.597 -9.635 1.00 0.00 H new ATOM 0 HA GLN A 59 16.985 -2.030 -9.469 1.00 0.00 H new ATOM 0 HB2 GLN A 59 18.955 -2.992 -8.460 1.00 0.00 H new ATOM 0 HB3 GLN A 59 19.409 -2.315 -10.011 1.00 0.00 H new ATOM 0 HG2 GLN A 59 20.196 -0.239 -8.766 1.00 0.00 H new ATOM 0 HG3 GLN A 59 19.929 -1.116 -7.273 1.00 0.00 H new ATOM 0 HE21 GLN A 59 22.000 -1.337 -6.541 1.00 0.00 H new ATOM 0 HE22 GLN A 59 23.264 -2.211 -7.413 1.00 0.00 H new ATOM 49 N PRO A 60 16.671 -1.771 -6.916 1.00 0.00 N ATOM 50 CA PRO A 60 16.214 -1.449 -5.562 1.00 0.00 C ATOM 51 C PRO A 60 17.372 -1.293 -4.585 1.00 0.00 C ATOM 52 O PRO A 60 18.324 -2.073 -4.607 1.00 0.00 O ATOM 53 CB PRO A 60 15.359 -2.656 -5.177 1.00 0.00 C ATOM 54 CG PRO A 60 15.887 -3.776 -6.000 1.00 0.00 C ATOM 55 CD PRO A 60 16.353 -3.162 -7.292 1.00 0.00 C ATOM 0 HA PRO A 60 15.678 -0.501 -5.530 1.00 0.00 H new ATOM 0 HB2 PRO A 60 15.441 -2.875 -4.112 1.00 0.00 H new ATOM 0 HB3 PRO A 60 14.304 -2.476 -5.385 1.00 0.00 H new ATOM 0 HG2 PRO A 60 16.708 -4.281 -5.490 1.00 0.00 H new ATOM 0 HG3 PRO A 60 15.115 -4.524 -6.180 1.00 0.00 H new ATOM 0 HD2 PRO A 60 17.225 -3.680 -7.691 1.00 0.00 H new ATOM 0 HD3 PRO A 60 15.579 -3.204 -8.059 1.00 0.00 H new ATOM 63 N HIS A 61 17.284 -0.286 -3.725 1.00 0.00 N ATOM 64 CA HIS A 61 18.325 -0.038 -2.736 1.00 0.00 C ATOM 65 C HIS A 61 17.841 -0.408 -1.339 1.00 0.00 C ATOM 66 O HIS A 61 17.042 0.306 -0.737 1.00 0.00 O ATOM 67 CB HIS A 61 18.756 1.428 -2.766 1.00 0.00 C ATOM 68 CG HIS A 61 18.945 1.970 -4.149 1.00 0.00 C ATOM 69 ND1 HIS A 61 18.774 3.302 -4.465 1.00 0.00 N ATOM 70 CD2 HIS A 61 19.293 1.354 -5.303 1.00 0.00 C ATOM 71 CE1 HIS A 61 19.007 3.480 -5.754 1.00 0.00 C ATOM 72 NE2 HIS A 61 19.325 2.314 -6.284 1.00 0.00 N ATOM 0 H HIS A 61 16.504 0.371 -3.692 1.00 0.00 H new ATOM 0 HA HIS A 61 19.183 -0.663 -2.986 1.00 0.00 H new ATOM 0 HB2 HIS A 61 18.008 2.028 -2.249 1.00 0.00 H new ATOM 0 HB3 HIS A 61 19.689 1.535 -2.212 1.00 0.00 H new ATOM 0 HD2 HIS A 61 19.506 0.303 -5.429 1.00 0.00 H new ATOM 0 HE1 HIS A 61 18.947 4.420 -6.283 1.00 0.00 H new ATOM 0 HE2 HIS A 61 19.557 2.152 -7.264 1.00 0.00 H new ATOM 81 N GLY A 62 18.333 -1.533 -0.835 1.00 0.00 N ATOM 82 CA GLY A 62 17.941 -1.987 0.486 1.00 0.00 C ATOM 83 C GLY A 62 16.963 -3.145 0.434 1.00 0.00 C ATOM 84 O GLY A 62 16.949 -3.996 1.323 1.00 0.00 O ATOM 0 H GLY A 62 18.997 -2.139 -1.317 1.00 0.00 H new ATOM 0 HA2 GLY A 62 18.829 -2.290 1.041 1.00 0.00 H new ATOM 0 HA3 GLY A 62 17.490 -1.159 1.033 1.00 0.00 H new ATOM 88 N GLY A 63 16.141 -3.177 -0.611 1.00 0.00 N ATOM 89 CA GLY A 63 15.167 -4.242 -0.756 1.00 0.00 C ATOM 90 C GLY A 63 13.932 -3.803 -1.521 1.00 0.00 C ATOM 91 O GLY A 63 12.989 -3.270 -0.935 1.00 0.00 O ATOM 0 H GLY A 63 16.133 -2.484 -1.359 1.00 0.00 H new ATOM 0 HA2 GLY A 63 15.629 -5.084 -1.271 1.00 0.00 H new ATOM 0 HA3 GLY A 63 14.871 -4.596 0.232 1.00 0.00 H new ATOM 95 N GLY A 64 13.938 -4.028 -2.831 1.00 0.00 N ATOM 96 CA GLY A 64 12.805 -3.647 -3.658 1.00 0.00 C ATOM 97 C GLY A 64 12.412 -2.192 -3.480 1.00 0.00 C ATOM 98 O GLY A 64 13.197 -1.384 -2.982 1.00 0.00 O ATOM 0 H GLY A 64 14.707 -4.468 -3.336 1.00 0.00 H new ATOM 0 HA2 GLY A 64 13.048 -3.828 -4.705 1.00 0.00 H new ATOM 0 HA3 GLY A 64 11.953 -4.282 -3.414 1.00 0.00 H new ATOM 102 N TRP A 65 11.197 -1.860 -3.897 1.00 0.00 N ATOM 103 CA TRP A 65 10.691 -0.494 -3.793 1.00 0.00 C ATOM 104 C TRP A 65 9.245 -0.490 -3.315 1.00 0.00 C ATOM 105 O TRP A 65 8.967 -0.237 -2.142 1.00 0.00 O ATOM 106 CB TRP A 65 10.800 0.227 -5.145 1.00 0.00 C ATOM 107 CG TRP A 65 10.864 -0.703 -6.321 1.00 0.00 C ATOM 108 CD1 TRP A 65 11.820 -1.643 -6.563 1.00 0.00 C ATOM 109 CD2 TRP A 65 9.939 -0.780 -7.412 1.00 0.00 C ATOM 110 NE1 TRP A 65 11.546 -2.308 -7.731 1.00 0.00 N ATOM 111 CE2 TRP A 65 10.397 -1.795 -8.274 1.00 0.00 C ATOM 112 CE3 TRP A 65 8.767 -0.092 -7.743 1.00 0.00 C ATOM 113 CZ2 TRP A 65 9.724 -2.137 -9.444 1.00 0.00 C ATOM 114 CZ3 TRP A 65 8.101 -0.433 -8.905 1.00 0.00 C ATOM 115 CH2 TRP A 65 8.581 -1.448 -9.743 1.00 0.00 C ATOM 0 H TRP A 65 10.540 -2.520 -4.312 1.00 0.00 H new ATOM 0 HA TRP A 65 11.301 0.037 -3.062 1.00 0.00 H new ATOM 0 HB2 TRP A 65 9.943 0.890 -5.263 1.00 0.00 H new ATOM 0 HB3 TRP A 65 11.691 0.855 -5.141 1.00 0.00 H new ATOM 0 HD1 TRP A 65 12.671 -1.837 -5.927 1.00 0.00 H new ATOM 0 HE1 TRP A 65 12.106 -3.061 -8.130 1.00 0.00 H new ATOM 0 HE3 TRP A 65 8.389 0.691 -7.102 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 10.092 -2.919 -10.092 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 7.195 0.092 -9.172 1.00 0.00 H new ATOM 0 HH2 TRP A 65 8.037 -1.691 -10.644 1.00 0.00 H new ATOM 126 N GLY A 66 8.329 -0.775 -4.231 1.00 0.00 N ATOM 127 CA GLY A 66 6.919 -0.804 -3.892 1.00 0.00 C ATOM 128 C GLY A 66 6.369 -2.216 -3.827 1.00 0.00 C ATOM 129 O GLY A 66 5.348 -2.462 -3.184 1.00 0.00 O ATOM 0 H GLY A 66 8.538 -0.987 -5.206 1.00 0.00 H new ATOM 0 HA2 GLY A 66 6.769 -0.314 -2.930 1.00 0.00 H new ATOM 0 HA3 GLY A 66 6.358 -0.232 -4.632 1.00 0.00 H new ATOM 133 N GLN A 67 7.048 -3.146 -4.493 1.00 0.00 N ATOM 134 CA GLN A 67 6.620 -4.539 -4.507 1.00 0.00 C ATOM 135 C GLN A 67 6.616 -5.122 -3.095 1.00 0.00 C ATOM 136 O GLN A 67 7.354 -4.661 -2.224 1.00 0.00 O ATOM 137 CB GLN A 67 7.538 -5.366 -5.410 1.00 0.00 C ATOM 138 CG GLN A 67 8.965 -5.471 -4.898 1.00 0.00 C ATOM 139 CD GLN A 67 9.926 -5.988 -5.951 1.00 0.00 C ATOM 140 OE1 GLN A 67 10.107 -5.370 -6.999 1.00 0.00 O ATOM 141 NE2 GLN A 67 10.548 -7.129 -5.675 1.00 0.00 N ATOM 0 H GLN A 67 7.896 -2.959 -5.029 1.00 0.00 H new ATOM 0 HA GLN A 67 5.604 -4.578 -4.899 1.00 0.00 H new ATOM 0 HB2 GLN A 67 7.124 -6.369 -5.514 1.00 0.00 H new ATOM 0 HB3 GLN A 67 7.550 -4.922 -6.405 1.00 0.00 H new ATOM 0 HG2 GLN A 67 9.298 -4.491 -4.558 1.00 0.00 H new ATOM 0 HG3 GLN A 67 8.989 -6.134 -4.033 1.00 0.00 H new ATOM 0 HE21 GLN A 67 10.367 -7.608 -4.793 1.00 0.00 H new ATOM 0 HE22 GLN A 67 11.206 -7.526 -6.345 1.00 0.00 H new ATOM 150 N PRO A 68 5.783 -6.148 -2.851 1.00 0.00 N ATOM 151 CA PRO A 68 5.689 -6.791 -1.537 1.00 0.00 C ATOM 152 C PRO A 68 6.978 -7.508 -1.151 1.00 0.00 C ATOM 153 O PRO A 68 7.743 -7.940 -2.014 1.00 0.00 O ATOM 154 CB PRO A 68 4.549 -7.801 -1.706 1.00 0.00 C ATOM 155 CG PRO A 68 4.466 -8.046 -3.173 1.00 0.00 C ATOM 156 CD PRO A 68 4.870 -6.759 -3.833 1.00 0.00 C ATOM 0 HA PRO A 68 5.515 -6.064 -0.744 1.00 0.00 H new ATOM 0 HB2 PRO A 68 4.755 -8.723 -1.163 1.00 0.00 H new ATOM 0 HB3 PRO A 68 3.610 -7.405 -1.318 1.00 0.00 H new ATOM 0 HG2 PRO A 68 5.126 -8.861 -3.470 1.00 0.00 H new ATOM 0 HG3 PRO A 68 3.455 -8.333 -3.464 1.00 0.00 H new ATOM 0 HD2 PRO A 68 5.365 -6.935 -4.788 1.00 0.00 H new ATOM 0 HD3 PRO A 68 4.009 -6.121 -4.033 1.00 0.00 H new ATOM 164 N HIS A 69 7.212 -7.632 0.152 1.00 0.00 N ATOM 165 CA HIS A 69 8.408 -8.297 0.654 1.00 0.00 C ATOM 166 C HIS A 69 8.086 -9.714 1.119 1.00 0.00 C ATOM 167 O HIS A 69 8.929 -10.608 1.050 1.00 0.00 O ATOM 168 CB HIS A 69 9.019 -7.496 1.804 1.00 0.00 C ATOM 169 CG HIS A 69 8.016 -7.057 2.825 1.00 0.00 C ATOM 170 ND1 HIS A 69 7.234 -5.930 2.678 1.00 0.00 N ATOM 171 CD2 HIS A 69 7.668 -7.599 4.017 1.00 0.00 C ATOM 172 CE1 HIS A 69 6.450 -5.799 3.733 1.00 0.00 C ATOM 173 NE2 HIS A 69 6.694 -6.799 4.559 1.00 0.00 N ATOM 0 H HIS A 69 6.589 -7.280 0.879 1.00 0.00 H new ATOM 0 HA HIS A 69 9.130 -8.356 -0.160 1.00 0.00 H new ATOM 0 HB2 HIS A 69 9.782 -8.102 2.293 1.00 0.00 H new ATOM 0 HB3 HIS A 69 9.521 -6.618 1.398 1.00 0.00 H new ATOM 0 HD2 HIS A 69 8.081 -8.494 4.458 1.00 0.00 H new ATOM 0 HE1 HIS A 69 5.732 -5.008 3.892 1.00 0.00 H new ATOM 0 HE2 HIS A 69 6.233 -6.952 5.456 1.00 0.00 H new ATOM 182 N GLY A 70 6.860 -9.910 1.594 1.00 0.00 N ATOM 183 CA GLY A 70 6.448 -11.219 2.065 1.00 0.00 C ATOM 184 C GLY A 70 5.004 -11.241 2.525 1.00 0.00 C ATOM 185 O GLY A 70 4.662 -11.929 3.487 1.00 0.00 O ATOM 0 H GLY A 70 6.145 -9.186 1.661 1.00 0.00 H new ATOM 0 HA2 GLY A 70 6.583 -11.948 1.266 1.00 0.00 H new ATOM 0 HA3 GLY A 70 7.093 -11.525 2.888 1.00 0.00 H new ATOM 189 N GLY A 71 4.153 -10.486 1.837 1.00 0.00 N ATOM 190 CA GLY A 71 2.748 -10.436 2.195 1.00 0.00 C ATOM 191 C GLY A 71 1.915 -9.683 1.177 1.00 0.00 C ATOM 192 O GLY A 71 1.051 -10.265 0.521 1.00 0.00 O ATOM 0 H GLY A 71 4.412 -9.908 1.038 1.00 0.00 H new ATOM 0 HA2 GLY A 71 2.365 -11.452 2.293 1.00 0.00 H new ATOM 0 HA3 GLY A 71 2.642 -9.960 3.170 1.00 0.00 H new ATOM 196 N GLY A 72 2.173 -8.386 1.046 1.00 0.00 N ATOM 197 CA GLY A 72 1.430 -7.575 0.099 1.00 0.00 C ATOM 198 C GLY A 72 1.649 -6.090 0.310 1.00 0.00 C ATOM 199 O GLY A 72 2.637 -5.679 0.918 1.00 0.00 O ATOM 0 H GLY A 72 2.883 -7.882 1.578 1.00 0.00 H new ATOM 0 HA2 GLY A 72 1.727 -7.842 -0.915 1.00 0.00 H new ATOM 0 HA3 GLY A 72 0.367 -7.799 0.189 1.00 0.00 H new ATOM 203 N TRP A 73 0.725 -5.284 -0.202 1.00 0.00 N ATOM 204 CA TRP A 73 0.816 -3.833 -0.078 1.00 0.00 C ATOM 205 C TRP A 73 -0.570 -3.213 0.049 1.00 0.00 C ATOM 206 O TRP A 73 -1.003 -2.849 1.143 1.00 0.00 O ATOM 207 CB TRP A 73 1.551 -3.235 -1.287 1.00 0.00 C ATOM 208 CG TRP A 73 1.457 -4.082 -2.522 1.00 0.00 C ATOM 209 CD1 TRP A 73 1.984 -5.327 -2.702 1.00 0.00 C ATOM 210 CD2 TRP A 73 0.797 -3.745 -3.748 1.00 0.00 C ATOM 211 NE1 TRP A 73 1.689 -5.790 -3.959 1.00 0.00 N ATOM 212 CE2 TRP A 73 0.963 -4.836 -4.624 1.00 0.00 C ATOM 213 CE3 TRP A 73 0.080 -2.629 -4.190 1.00 0.00 C ATOM 214 CZ2 TRP A 73 0.438 -4.841 -5.914 1.00 0.00 C ATOM 215 CZ3 TRP A 73 -0.440 -2.636 -5.472 1.00 0.00 C ATOM 216 CH2 TRP A 73 -0.259 -3.736 -6.319 1.00 0.00 C ATOM 0 H TRP A 73 -0.098 -5.612 -0.708 1.00 0.00 H new ATOM 0 HA TRP A 73 1.382 -3.606 0.826 1.00 0.00 H new ATOM 0 HB2 TRP A 73 1.140 -2.248 -1.500 1.00 0.00 H new ATOM 0 HB3 TRP A 73 2.601 -3.095 -1.031 1.00 0.00 H new ATOM 0 HD1 TRP A 73 2.552 -5.870 -1.961 1.00 0.00 H new ATOM 0 HE1 TRP A 73 1.965 -6.696 -4.337 1.00 0.00 H new ATOM 0 HE3 TRP A 73 -0.065 -1.777 -3.542 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 0.576 -5.687 -6.571 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -0.994 -1.779 -5.825 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -0.679 -3.712 -7.314 1.00 0.00 H new ATOM 227 N GLY A 74 -1.260 -3.100 -1.077 1.00 0.00 N ATOM 228 CA GLY A 74 -2.593 -2.530 -1.079 1.00 0.00 C ATOM 229 C GLY A 74 -3.674 -3.583 -1.233 1.00 0.00 C ATOM 230 O GLY A 74 -4.829 -3.354 -0.875 1.00 0.00 O ATOM 0 H GLY A 74 -0.919 -3.394 -1.992 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -2.752 -1.983 -0.150 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -2.675 -1.808 -1.892 1.00 0.00 H new ATOM 234 N GLN A 75 -3.298 -4.743 -1.766 1.00 0.00 N ATOM 235 CA GLN A 75 -4.245 -5.834 -1.965 1.00 0.00 C ATOM 236 C GLN A 75 -4.750 -6.366 -0.627 1.00 0.00 C ATOM 237 O GLN A 75 -4.068 -6.256 0.392 1.00 0.00 O ATOM 238 CB GLN A 75 -3.590 -6.963 -2.764 1.00 0.00 C ATOM 239 CG GLN A 75 -2.454 -7.652 -2.025 1.00 0.00 C ATOM 240 CD GLN A 75 -1.616 -8.532 -2.934 1.00 0.00 C ATOM 241 OE1 GLN A 75 -0.947 -8.045 -3.845 1.00 0.00 O ATOM 242 NE2 GLN A 75 -1.652 -9.837 -2.689 1.00 0.00 N ATOM 0 H GLN A 75 -2.346 -4.950 -2.067 1.00 0.00 H new ATOM 0 HA GLN A 75 -5.097 -5.448 -2.525 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -4.348 -7.703 -3.019 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -3.210 -6.559 -3.702 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -1.815 -6.898 -1.565 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -2.865 -8.258 -1.217 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -2.221 -10.197 -1.923 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -1.111 -10.480 -3.267 1.00 0.00 H new ATOM 251 N PRO A 76 -5.959 -6.954 -0.611 1.00 0.00 N ATOM 252 CA PRO A 76 -6.552 -7.505 0.612 1.00 0.00 C ATOM 253 C PRO A 76 -5.761 -8.690 1.153 1.00 0.00 C ATOM 254 O PRO A 76 -5.146 -9.440 0.394 1.00 0.00 O ATOM 255 CB PRO A 76 -7.948 -7.954 0.171 1.00 0.00 C ATOM 256 CG PRO A 76 -7.849 -8.135 -1.305 1.00 0.00 C ATOM 257 CD PRO A 76 -6.838 -7.129 -1.780 1.00 0.00 C ATOM 0 HA PRO A 76 -6.564 -6.773 1.420 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -8.238 -8.882 0.664 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -8.701 -7.209 0.427 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -7.536 -9.149 -1.553 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -8.815 -7.973 -1.783 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -6.286 -7.492 -2.647 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -7.310 -6.191 -2.072 1.00 0.00 H new ATOM 265 N HIS A 77 -5.779 -8.854 2.472 1.00 0.00 N ATOM 266 CA HIS A 77 -5.064 -9.950 3.116 1.00 0.00 C ATOM 267 C HIS A 77 -6.018 -11.071 3.529 1.00 0.00 C ATOM 268 O HIS A 77 -5.614 -12.024 4.194 1.00 0.00 O ATOM 269 CB HIS A 77 -4.305 -9.437 4.340 1.00 0.00 C ATOM 270 CG HIS A 77 -3.077 -10.231 4.659 1.00 0.00 C ATOM 271 ND1 HIS A 77 -2.122 -9.811 5.561 1.00 0.00 N ATOM 272 CD2 HIS A 77 -2.647 -11.427 4.190 1.00 0.00 C ATOM 273 CE1 HIS A 77 -1.158 -10.713 5.633 1.00 0.00 C ATOM 274 NE2 HIS A 77 -1.454 -11.703 4.811 1.00 0.00 N ATOM 0 H HIS A 77 -6.281 -8.242 3.115 1.00 0.00 H new ATOM 0 HA HIS A 77 -4.355 -10.356 2.394 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -4.022 -8.398 4.173 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -4.971 -9.451 5.203 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -3.149 -12.048 3.463 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -0.279 -10.651 6.257 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -0.888 -12.538 4.661 1.00 0.00 H new ATOM 283 N GLY A 78 -7.283 -10.952 3.133 1.00 0.00 N ATOM 284 CA GLY A 78 -8.263 -11.965 3.475 1.00 0.00 C ATOM 285 C GLY A 78 -9.685 -11.442 3.414 1.00 0.00 C ATOM 286 O GLY A 78 -10.625 -12.205 3.193 1.00 0.00 O ATOM 0 H GLY A 78 -7.645 -10.173 2.583 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -8.161 -12.810 2.794 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -8.060 -12.339 4.479 1.00 0.00 H new ATOM 290 N GLY A 79 -9.842 -10.137 3.610 1.00 0.00 N ATOM 291 CA GLY A 79 -11.163 -9.535 3.572 1.00 0.00 C ATOM 292 C GLY A 79 -11.336 -8.586 2.402 1.00 0.00 C ATOM 293 O GLY A 79 -11.891 -8.959 1.368 1.00 0.00 O ATOM 0 H GLY A 79 -9.079 -9.486 3.794 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -11.915 -10.321 3.512 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -11.340 -8.995 4.502 1.00 0.00 H new ATOM 297 N GLY A 80 -10.862 -7.355 2.566 1.00 0.00 N ATOM 298 CA GLY A 80 -10.978 -6.370 1.507 1.00 0.00 C ATOM 299 C GLY A 80 -10.195 -5.106 1.802 1.00 0.00 C ATOM 300 O GLY A 80 -9.251 -5.121 2.591 1.00 0.00 O ATOM 0 H GLY A 80 -10.400 -7.023 3.412 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -10.623 -6.803 0.572 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -12.029 -6.118 1.363 1.00 0.00 H new ATOM 304 N TRP A 81 -10.585 -4.011 1.157 1.00 0.00 N ATOM 305 CA TRP A 81 -9.912 -2.730 1.342 1.00 0.00 C ATOM 306 C TRP A 81 -10.910 -1.581 1.261 1.00 0.00 C ATOM 307 O TRP A 81 -11.330 -1.034 2.281 1.00 0.00 O ATOM 308 CB TRP A 81 -8.810 -2.544 0.289 1.00 0.00 C ATOM 309 CG TRP A 81 -9.045 -3.329 -0.968 1.00 0.00 C ATOM 310 CD1 TRP A 81 -9.071 -4.688 -1.090 1.00 0.00 C ATOM 311 CD2 TRP A 81 -9.288 -2.804 -2.278 1.00 0.00 C ATOM 312 NE1 TRP A 81 -9.321 -5.042 -2.390 1.00 0.00 N ATOM 313 CE2 TRP A 81 -9.456 -3.904 -3.142 1.00 0.00 C ATOM 314 CE3 TRP A 81 -9.383 -1.514 -2.805 1.00 0.00 C ATOM 315 CZ2 TRP A 81 -9.711 -3.750 -4.502 1.00 0.00 C ATOM 316 CZ3 TRP A 81 -9.636 -1.362 -4.156 1.00 0.00 C ATOM 317 CH2 TRP A 81 -9.798 -2.475 -4.991 1.00 0.00 C ATOM 0 H TRP A 81 -11.365 -3.985 0.500 1.00 0.00 H new ATOM 0 HA TRP A 81 -9.456 -2.726 2.332 1.00 0.00 H new ATOM 0 HB2 TRP A 81 -8.733 -1.486 0.038 1.00 0.00 H new ATOM 0 HB3 TRP A 81 -7.853 -2.840 0.719 1.00 0.00 H new ATOM 0 HD1 TRP A 81 -8.917 -5.384 -0.279 1.00 0.00 H new ATOM 0 HE1 TRP A 81 -9.395 -5.997 -2.741 1.00 0.00 H new ATOM 0 HE3 TRP A 81 -9.261 -0.650 -2.168 1.00 0.00 H new ATOM 0 HZ2 TRP A 81 -9.836 -4.606 -5.148 1.00 0.00 H new ATOM 0 HZ3 TRP A 81 -9.710 -0.369 -4.574 1.00 0.00 H new ATOM 0 HH2 TRP A 81 -9.996 -2.324 -6.042 1.00 0.00 H new ATOM 328 N GLY A 82 -11.288 -1.223 0.040 1.00 0.00 N ATOM 329 CA GLY A 82 -12.237 -0.144 -0.159 1.00 0.00 C ATOM 330 C GLY A 82 -13.559 -0.628 -0.724 1.00 0.00 C ATOM 331 O GLY A 82 -14.396 0.175 -1.136 1.00 0.00 O ATOM 0 H GLY A 82 -10.953 -1.662 -0.818 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -12.415 0.359 0.792 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -11.806 0.595 -0.835 1.00 0.00 H new ATOM 335 N GLN A 83 -13.752 -1.946 -0.745 1.00 0.00 N ATOM 336 CA GLN A 83 -14.983 -2.529 -1.263 1.00 0.00 C ATOM 337 C GLN A 83 -15.963 -2.827 -0.130 1.00 0.00 C ATOM 338 O GLN A 83 -15.559 -3.029 1.014 1.00 0.00 O ATOM 339 CB GLN A 83 -14.675 -3.812 -2.040 1.00 0.00 C ATOM 340 CG GLN A 83 -14.140 -4.938 -1.168 1.00 0.00 C ATOM 341 CD GLN A 83 -13.570 -6.084 -1.982 1.00 0.00 C ATOM 342 OE1 GLN A 83 -12.406 -6.058 -2.380 1.00 0.00 O ATOM 343 NE2 GLN A 83 -14.390 -7.097 -2.232 1.00 0.00 N ATOM 0 H GLN A 83 -13.071 -2.627 -0.409 1.00 0.00 H new ATOM 0 HA GLN A 83 -15.444 -1.807 -1.936 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -15.582 -4.151 -2.540 1.00 0.00 H new ATOM 0 HB3 GLN A 83 -13.946 -3.589 -2.819 1.00 0.00 H new ATOM 0 HG2 GLN A 83 -13.366 -4.546 -0.508 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -14.942 -5.312 -0.532 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -15.348 -7.076 -1.882 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -14.062 -7.896 -2.774 1.00 0.00 H new ATOM 352 N PRO A 84 -17.272 -2.860 -0.437 1.00 0.00 N ATOM 353 CA PRO A 84 -18.309 -3.136 0.563 1.00 0.00 C ATOM 354 C PRO A 84 -18.248 -4.570 1.077 1.00 0.00 C ATOM 355 O PRO A 84 -17.990 -5.504 0.316 1.00 0.00 O ATOM 356 CB PRO A 84 -19.615 -2.898 -0.199 1.00 0.00 C ATOM 357 CG PRO A 84 -19.263 -3.101 -1.632 1.00 0.00 C ATOM 358 CD PRO A 84 -17.842 -2.632 -1.777 1.00 0.00 C ATOM 0 HA PRO A 84 -18.197 -2.509 1.448 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -20.391 -3.594 0.120 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -19.997 -1.892 -0.024 1.00 0.00 H new ATOM 0 HG2 PRO A 84 -19.359 -4.150 -1.913 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -19.930 -2.534 -2.282 1.00 0.00 H new ATOM 0 HD2 PRO A 84 -17.308 -3.195 -2.542 1.00 0.00 H new ATOM 0 HD3 PRO A 84 -17.792 -1.581 -2.062 1.00 0.00 H new ATOM 366 N HIS A 85 -18.487 -4.739 2.373 1.00 0.00 N ATOM 367 CA HIS A 85 -18.459 -6.060 2.991 1.00 0.00 C ATOM 368 C HIS A 85 -19.863 -6.650 3.075 1.00 0.00 C ATOM 369 O HIS A 85 -20.040 -7.867 3.019 1.00 0.00 O ATOM 370 CB HIS A 85 -17.841 -5.980 4.387 1.00 0.00 C ATOM 371 CG HIS A 85 -16.417 -5.519 4.386 1.00 0.00 C ATOM 372 ND1 HIS A 85 -15.354 -6.354 4.661 1.00 0.00 N ATOM 373 CD2 HIS A 85 -15.880 -4.300 4.141 1.00 0.00 C ATOM 374 CE1 HIS A 85 -14.228 -5.670 4.586 1.00 0.00 C ATOM 375 NE2 HIS A 85 -14.518 -4.421 4.271 1.00 0.00 N ATOM 0 H HIS A 85 -18.702 -3.977 3.016 1.00 0.00 H new ATOM 0 HA HIS A 85 -17.847 -6.713 2.369 1.00 0.00 H new ATOM 0 HB2 HIS A 85 -18.434 -5.300 4.999 1.00 0.00 H new ATOM 0 HB3 HIS A 85 -17.896 -6.962 4.856 1.00 0.00 H new ATOM 0 HD2 HIS A 85 -16.422 -3.400 3.890 1.00 0.00 H new ATOM 0 HE1 HIS A 85 -13.237 -6.065 4.754 1.00 0.00 H new ATOM 0 HE2 HIS A 85 -13.841 -3.669 4.145 1.00 0.00 H new ATOM 384 N GLY A 86 -20.859 -5.780 3.211 1.00 0.00 N ATOM 385 CA GLY A 86 -22.234 -6.233 3.302 1.00 0.00 C ATOM 386 C GLY A 86 -23.096 -5.701 2.175 1.00 0.00 C ATOM 387 O GLY A 86 -23.777 -6.464 1.489 1.00 0.00 O ATOM 0 H GLY A 86 -20.738 -4.768 3.260 1.00 0.00 H new ATOM 0 HA2 GLY A 86 -22.256 -7.323 3.288 1.00 0.00 H new ATOM 0 HA3 GLY A 86 -22.655 -5.918 4.257 1.00 0.00 H new ATOM 391 N GLY A 87 -23.068 -4.385 1.982 1.00 0.00 N ATOM 392 CA GLY A 87 -23.856 -3.772 0.929 1.00 0.00 C ATOM 393 C GLY A 87 -23.547 -2.299 0.755 1.00 0.00 C ATOM 394 O GLY A 87 -24.188 -1.446 1.368 1.00 0.00 O ATOM 0 H GLY A 87 -22.513 -3.733 2.537 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -23.669 -4.293 -0.010 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -24.915 -3.893 1.155 1.00 0.00 H new ATOM 398 N GLY A 88 -22.560 -1.999 -0.084 1.00 0.00 N ATOM 399 CA GLY A 88 -22.183 -0.619 -0.322 1.00 0.00 C ATOM 400 C GLY A 88 -21.519 0.019 0.881 1.00 0.00 C ATOM 401 O GLY A 88 -21.187 -0.664 1.851 1.00 0.00 O ATOM 0 H GLY A 88 -22.015 -2.688 -0.603 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -21.504 -0.573 -1.174 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -23.070 -0.045 -0.590 1.00 0.00 H new ATOM 405 N TRP A 89 -21.317 1.330 0.815 1.00 0.00 N ATOM 406 CA TRP A 89 -20.680 2.064 1.903 1.00 0.00 C ATOM 407 C TRP A 89 -21.243 3.477 2.003 1.00 0.00 C ATOM 408 O TRP A 89 -22.083 3.765 2.856 1.00 0.00 O ATOM 409 CB TRP A 89 -19.159 2.115 1.698 1.00 0.00 C ATOM 410 CG TRP A 89 -18.740 2.007 0.261 1.00 0.00 C ATOM 411 CD1 TRP A 89 -18.900 0.926 -0.559 1.00 0.00 C ATOM 412 CD2 TRP A 89 -18.093 3.014 -0.525 1.00 0.00 C ATOM 413 NE1 TRP A 89 -18.400 1.203 -1.807 1.00 0.00 N ATOM 414 CE2 TRP A 89 -17.897 2.477 -1.811 1.00 0.00 C ATOM 415 CE3 TRP A 89 -17.663 4.318 -0.267 1.00 0.00 C ATOM 416 CZ2 TRP A 89 -17.289 3.199 -2.836 1.00 0.00 C ATOM 417 CZ3 TRP A 89 -17.060 5.035 -1.284 1.00 0.00 C ATOM 418 CH2 TRP A 89 -16.877 4.474 -2.554 1.00 0.00 C ATOM 0 H TRP A 89 -21.585 1.908 0.018 1.00 0.00 H new ATOM 0 HA TRP A 89 -20.891 1.540 2.835 1.00 0.00 H new ATOM 0 HB2 TRP A 89 -18.777 3.049 2.109 1.00 0.00 H new ATOM 0 HB3 TRP A 89 -18.698 1.305 2.264 1.00 0.00 H new ATOM 0 HD1 TRP A 89 -19.354 -0.010 -0.268 1.00 0.00 H new ATOM 0 HE1 TRP A 89 -18.403 0.564 -2.602 1.00 0.00 H new ATOM 0 HE3 TRP A 89 -17.799 4.758 0.710 1.00 0.00 H new ATOM 0 HZ2 TRP A 89 -17.148 2.769 -3.817 1.00 0.00 H new ATOM 0 HZ3 TRP A 89 -16.725 6.044 -1.096 1.00 0.00 H new ATOM 0 HH2 TRP A 89 -16.401 5.059 -3.327 1.00 0.00 H new ATOM 429 N GLY A 90 -20.776 4.353 1.123 1.00 0.00 N ATOM 430 CA GLY A 90 -21.242 5.726 1.118 1.00 0.00 C ATOM 431 C GLY A 90 -21.471 6.248 -0.287 1.00 0.00 C ATOM 432 O GLY A 90 -21.463 7.458 -0.518 1.00 0.00 O ATOM 0 H GLY A 90 -20.080 4.136 0.410 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -22.170 5.795 1.685 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -20.512 6.358 1.624 1.00 0.00 H new ATOM 436 N GLN A 91 -21.671 5.332 -1.230 1.00 0.00 N ATOM 437 CA GLN A 91 -21.900 5.701 -2.622 1.00 0.00 C ATOM 438 C GLN A 91 -23.255 6.382 -2.789 1.00 0.00 C ATOM 439 O GLN A 91 -23.986 6.497 -1.782 1.00 0.00 O ATOM 440 CB GLN A 91 -21.825 4.463 -3.519 1.00 0.00 C ATOM 441 CG GLN A 91 -20.727 3.487 -3.123 1.00 0.00 C ATOM 442 CD GLN A 91 -20.434 2.468 -4.206 1.00 0.00 C ATOM 443 OE1 GLN A 91 -20.500 1.261 -3.973 1.00 0.00 O ATOM 444 NE2 GLN A 91 -20.107 2.950 -5.400 1.00 0.00 N ATOM 0 H GLN A 91 -21.679 4.327 -1.054 1.00 0.00 H new ATOM 0 HA GLN A 91 -21.121 6.404 -2.918 1.00 0.00 H new ATOM 0 HB2 GLN A 91 -22.785 3.947 -3.492 1.00 0.00 H new ATOM 0 HB3 GLN A 91 -21.663 4.781 -4.549 1.00 0.00 H new ATOM 0 HG2 GLN A 91 -19.817 4.042 -2.896 1.00 0.00 H new ATOM 0 HG3 GLN A 91 -21.019 2.968 -2.210 1.00 0.00 H new ATOM 0 HE21 GLN A 91 -20.064 3.958 -5.549 1.00 0.00 H new ATOM 0 HE22 GLN A 91 -19.899 2.312 -6.168 1.00 0.00 H new TER 453 GLN A 91