USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 356 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 Set 1.1: A 9 ASN : amide:sc= -0.815 X(o=-0.93,f=-0.89) USER MOD Set 1.2: A 12 MET CE :methyl 166:sc= -0.113 (180deg=-0.224) USER MOD Set 1.3: A 13 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.412) USER MOD Single : A 1 ARG N :NH3+ -108:sc= -0.271 (180deg=-1.55) USER MOD Single : A 2 GLN : amide:sc=-0.00987 X(o=-0.0099,f=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -0.61 K(o=-0.61,f=-3.7!) USER MOD Single : A 15 LYS NZ :NH3+ -179:sc= -4.83! (180deg=-4.85!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.0343 K(o=-0.034,f=-1.5) USER MOD Single : A 27 GLN : amide:sc= -1.63 K(o=-1.6,f=-7.9!) USER MOD Single : A 29 MET CE :methyl -155:sc= -0.0328 (180deg=-0.348) USER MOD Single : A 30 HIS : no HD1:sc= -17.7! C(o=-18!,f=-22!) USER MOD Single : A 33 GLN : amide:sc= -14.4! C(o=-14!,f=-8.8!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 26.469 -6.380 15.187 1.00 0.00 N ATOM 2 CA ARG A 1 25.177 -6.935 15.549 1.00 0.00 C ATOM 3 C ARG A 1 24.330 -7.172 14.297 1.00 0.00 C ATOM 4 O ARG A 1 24.140 -6.263 13.492 1.00 0.00 O ATOM 5 CB ARG A 1 24.421 -6.001 16.498 1.00 0.00 C ATOM 6 CG ARG A 1 24.647 -6.403 17.958 1.00 0.00 C ATOM 7 CD ARG A 1 23.317 -6.518 18.705 1.00 0.00 C ATOM 8 NE ARG A 1 23.432 -5.892 20.041 1.00 0.00 N ATOM 9 CZ ARG A 1 24.258 -6.332 21.014 1.00 0.00 C ATOM 10 NH1 ARG A 1 25.050 -7.406 20.807 1.00 0.00 N ATOM 11 NH2 ARG A 1 24.281 -5.697 22.171 1.00 0.00 N ATOM 0 H1 ARG A 1 27.206 -7.102 15.319 1.00 0.00 H new ATOM 0 H2 ARG A 1 26.452 -6.081 14.191 1.00 0.00 H new ATOM 0 H3 ARG A 1 26.676 -5.559 15.791 1.00 0.00 H new ATOM 0 HA ARG A 1 25.355 -7.883 16.056 1.00 0.00 H new ATOM 0 HB2 ARG A 1 24.753 -4.974 16.344 1.00 0.00 H new ATOM 0 HB3 ARG A 1 23.356 -6.029 16.270 1.00 0.00 H new ATOM 0 HG2 ARG A 1 25.175 -7.355 17.999 1.00 0.00 H new ATOM 0 HG3 ARG A 1 25.282 -5.665 18.449 1.00 0.00 H new ATOM 0 HD2 ARG A 1 22.526 -6.032 18.133 1.00 0.00 H new ATOM 0 HD3 ARG A 1 23.038 -7.567 18.808 1.00 0.00 H new ATOM 0 HE ARG A 1 22.851 -5.077 20.239 1.00 0.00 H new ATOM 0 HH11 ARG A 1 25.027 -7.891 19.910 1.00 0.00 H new ATOM 0 HH12 ARG A 1 25.671 -7.732 21.547 1.00 0.00 H new ATOM 0 HH21 ARG A 1 23.680 -4.886 22.320 1.00 0.00 H new ATOM 0 HH22 ARG A 1 24.900 -6.017 22.916 1.00 0.00 H new ATOM 24 N GLN A 2 23.845 -8.398 14.173 1.00 0.00 N ATOM 25 CA GLN A 2 23.023 -8.767 13.033 1.00 0.00 C ATOM 26 C GLN A 2 23.765 -8.474 11.727 1.00 0.00 C ATOM 27 O GLN A 2 23.211 -7.857 10.818 1.00 0.00 O ATOM 28 CB GLN A 2 21.676 -8.042 13.071 1.00 0.00 C ATOM 29 CG GLN A 2 20.979 -8.253 14.417 1.00 0.00 C ATOM 30 CD GLN A 2 20.188 -7.009 14.826 1.00 0.00 C ATOM 31 OE1 GLN A 2 19.373 -6.487 14.081 1.00 0.00 O ATOM 32 NE2 GLN A 2 20.473 -6.563 16.046 1.00 0.00 N ATOM 0 H GLN A 2 24.005 -9.150 14.844 1.00 0.00 H new ATOM 0 HA GLN A 2 22.825 -9.838 13.084 1.00 0.00 H new ATOM 0 HB2 GLN A 2 21.827 -6.976 12.899 1.00 0.00 H new ATOM 0 HB3 GLN A 2 21.039 -8.408 12.266 1.00 0.00 H new ATOM 0 HG2 GLN A 2 20.308 -9.110 14.353 1.00 0.00 H new ATOM 0 HG3 GLN A 2 21.720 -8.485 15.182 1.00 0.00 H new ATOM 0 HE21 GLN A 2 21.166 -7.047 16.617 1.00 0.00 H new ATOM 0 HE22 GLN A 2 19.999 -5.737 16.411 1.00 0.00 H new ATOM 41 N ILE A 3 25.008 -8.929 11.676 1.00 0.00 N ATOM 42 CA ILE A 3 25.833 -8.723 10.497 1.00 0.00 C ATOM 43 C ILE A 3 25.763 -9.967 9.607 1.00 0.00 C ATOM 44 O ILE A 3 26.436 -10.039 8.581 1.00 0.00 O ATOM 45 CB ILE A 3 27.257 -8.335 10.899 1.00 0.00 C ATOM 46 CG1 ILE A 3 27.318 -7.926 12.372 1.00 0.00 C ATOM 47 CG2 ILE A 3 27.810 -7.246 9.978 1.00 0.00 C ATOM 48 CD1 ILE A 3 27.553 -9.142 13.270 1.00 0.00 C ATOM 0 H ILE A 3 25.464 -9.440 12.432 1.00 0.00 H new ATOM 0 HA ILE A 3 25.454 -7.887 9.909 1.00 0.00 H new ATOM 0 HB ILE A 3 27.896 -9.210 10.781 1.00 0.00 H new ATOM 0 HG12 ILE A 3 28.119 -7.201 12.519 1.00 0.00 H new ATOM 0 HG13 ILE A 3 26.387 -7.435 12.655 1.00 0.00 H new ATOM 0 HG21 ILE A 3 28.823 -6.989 10.286 1.00 0.00 H new ATOM 0 HG22 ILE A 3 27.824 -7.611 8.951 1.00 0.00 H new ATOM 0 HG23 ILE A 3 27.177 -6.361 10.040 1.00 0.00 H new ATOM 0 HD11 ILE A 3 27.592 -8.823 14.312 1.00 0.00 H new ATOM 0 HD12 ILE A 3 26.738 -9.854 13.139 1.00 0.00 H new ATOM 0 HD13 ILE A 3 28.496 -9.617 13.000 1.00 0.00 H new ATOM 60 N LYS A 4 24.941 -10.915 10.035 1.00 0.00 N ATOM 61 CA LYS A 4 24.775 -12.151 9.290 1.00 0.00 C ATOM 62 C LYS A 4 23.368 -12.194 8.689 1.00 0.00 C ATOM 63 O LYS A 4 22.923 -13.239 8.217 1.00 0.00 O ATOM 64 CB LYS A 4 25.102 -13.357 10.173 1.00 0.00 C ATOM 65 CG LYS A 4 23.992 -13.605 11.197 1.00 0.00 C ATOM 66 CD LYS A 4 23.052 -14.717 10.727 1.00 0.00 C ATOM 67 CE LYS A 4 21.588 -14.313 10.915 1.00 0.00 C ATOM 68 NZ LYS A 4 20.875 -15.319 11.733 1.00 0.00 N ATOM 0 H LYS A 4 24.384 -10.852 10.887 1.00 0.00 H new ATOM 0 HA LYS A 4 25.479 -12.192 8.459 1.00 0.00 H new ATOM 0 HB2 LYS A 4 25.232 -14.243 9.551 1.00 0.00 H new ATOM 0 HB3 LYS A 4 26.047 -13.188 10.689 1.00 0.00 H new ATOM 0 HG2 LYS A 4 24.432 -13.877 12.157 1.00 0.00 H new ATOM 0 HG3 LYS A 4 23.426 -12.687 11.354 1.00 0.00 H new ATOM 0 HD2 LYS A 4 23.240 -14.937 9.676 1.00 0.00 H new ATOM 0 HD3 LYS A 4 23.256 -15.631 11.286 1.00 0.00 H new ATOM 0 HE2 LYS A 4 21.533 -13.337 11.398 1.00 0.00 H new ATOM 0 HE3 LYS A 4 21.104 -14.216 9.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 19.883 -15.030 11.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 20.912 -16.243 11.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 21.328 -15.392 12.666 1.00 0.00 H new ATOM 81 N ILE A 5 22.708 -11.045 8.727 1.00 0.00 N ATOM 82 CA ILE A 5 21.362 -10.938 8.191 1.00 0.00 C ATOM 83 C ILE A 5 21.394 -11.201 6.684 1.00 0.00 C ATOM 84 O ILE A 5 20.352 -11.406 6.064 1.00 0.00 O ATOM 85 CB ILE A 5 20.742 -9.592 8.567 1.00 0.00 C ATOM 86 CG1 ILE A 5 20.803 -9.362 10.079 1.00 0.00 C ATOM 87 CG2 ILE A 5 19.314 -9.475 8.027 1.00 0.00 C ATOM 88 CD1 ILE A 5 19.790 -10.246 10.809 1.00 0.00 C ATOM 0 H ILE A 5 23.081 -10.181 9.121 1.00 0.00 H new ATOM 0 HA ILE A 5 20.715 -11.696 8.633 1.00 0.00 H new ATOM 0 HB ILE A 5 21.330 -8.803 8.097 1.00 0.00 H new ATOM 0 HG12 ILE A 5 21.808 -9.577 10.443 1.00 0.00 H new ATOM 0 HG13 ILE A 5 20.602 -8.314 10.299 1.00 0.00 H new ATOM 0 HG21 ILE A 5 18.897 -8.508 8.309 1.00 0.00 H new ATOM 0 HG22 ILE A 5 19.328 -9.562 6.941 1.00 0.00 H new ATOM 0 HG23 ILE A 5 18.700 -10.272 8.447 1.00 0.00 H new ATOM 0 HD11 ILE A 5 19.854 -10.063 11.882 1.00 0.00 H new ATOM 0 HD12 ILE A 5 18.784 -10.011 10.460 1.00 0.00 H new ATOM 0 HD13 ILE A 5 20.009 -11.294 10.606 1.00 0.00 H new ATOM 100 N TRP A 6 22.602 -11.186 6.139 1.00 0.00 N ATOM 101 CA TRP A 6 22.784 -11.419 4.716 1.00 0.00 C ATOM 102 C TRP A 6 22.167 -10.240 3.961 1.00 0.00 C ATOM 103 O TRP A 6 22.885 -9.381 3.452 1.00 0.00 O ATOM 104 CB TRP A 6 22.194 -12.769 4.303 1.00 0.00 C ATOM 105 CG TRP A 6 22.657 -13.943 5.168 1.00 0.00 C ATOM 106 CD1 TRP A 6 23.904 -14.404 5.332 1.00 0.00 C ATOM 107 CD2 TRP A 6 21.823 -14.790 5.985 1.00 0.00 C ATOM 108 NE1 TRP A 6 23.935 -15.482 6.192 1.00 0.00 N ATOM 109 CE2 TRP A 6 22.629 -15.725 6.602 1.00 0.00 C ATOM 110 CE3 TRP A 6 20.434 -14.768 6.197 1.00 0.00 C ATOM 111 CZ2 TRP A 6 22.139 -16.707 7.471 1.00 0.00 C ATOM 112 CZ3 TRP A 6 19.959 -15.756 7.067 1.00 0.00 C ATOM 113 CH2 TRP A 6 20.757 -16.704 7.696 1.00 0.00 C ATOM 0 H TRP A 6 23.464 -11.016 6.657 1.00 0.00 H new ATOM 0 HA TRP A 6 23.843 -11.475 4.466 1.00 0.00 H new ATOM 0 HB2 TRP A 6 21.107 -12.707 4.346 1.00 0.00 H new ATOM 0 HB3 TRP A 6 22.461 -12.968 3.265 1.00 0.00 H new ATOM 0 HD1 TRP A 6 24.775 -13.984 4.851 1.00 0.00 H new ATOM 0 HE1 TRP A 6 24.764 -16.005 6.475 1.00 0.00 H new ATOM 0 HE3 TRP A 6 19.784 -14.046 5.726 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 22.791 -17.427 7.942 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 18.897 -15.784 7.263 1.00 0.00 H new ATOM 0 HH2 TRP A 6 20.313 -17.435 8.355 1.00 0.00 H new ATOM 124 N PHE A 7 20.843 -10.237 3.912 1.00 0.00 N ATOM 125 CA PHE A 7 20.122 -9.178 3.227 1.00 0.00 C ATOM 126 C PHE A 7 20.456 -7.811 3.828 1.00 0.00 C ATOM 127 O PHE A 7 20.162 -6.777 3.228 1.00 0.00 O ATOM 128 CB PHE A 7 18.630 -9.455 3.419 1.00 0.00 C ATOM 129 CG PHE A 7 17.737 -8.823 2.351 1.00 0.00 C ATOM 130 CD1 PHE A 7 17.581 -9.434 1.145 1.00 0.00 C ATOM 131 CD2 PHE A 7 17.097 -7.651 2.605 1.00 0.00 C ATOM 132 CE1 PHE A 7 16.752 -8.847 0.153 1.00 0.00 C ATOM 133 CE2 PHE A 7 16.268 -7.064 1.613 1.00 0.00 C ATOM 134 CZ PHE A 7 16.113 -7.675 0.407 1.00 0.00 C ATOM 0 H PHE A 7 20.251 -10.951 4.336 1.00 0.00 H new ATOM 0 HA PHE A 7 20.400 -9.160 2.173 1.00 0.00 H new ATOM 0 HB2 PHE A 7 18.469 -10.533 3.421 1.00 0.00 H new ATOM 0 HB3 PHE A 7 18.325 -9.085 4.398 1.00 0.00 H new ATOM 0 HD1 PHE A 7 18.088 -10.366 0.942 1.00 0.00 H new ATOM 0 HD2 PHE A 7 17.219 -7.166 3.562 1.00 0.00 H new ATOM 0 HE1 PHE A 7 16.629 -9.332 -0.804 1.00 0.00 H new ATOM 0 HE2 PHE A 7 15.760 -6.133 1.816 1.00 0.00 H new ATOM 0 HZ PHE A 7 15.483 -7.229 -0.348 1.00 0.00 H new ATOM 144 N GLN A 8 21.065 -7.849 5.002 1.00 0.00 N ATOM 145 CA GLN A 8 21.442 -6.626 5.690 1.00 0.00 C ATOM 146 C GLN A 8 22.955 -6.415 5.608 1.00 0.00 C ATOM 147 O GLN A 8 23.540 -5.747 6.460 1.00 0.00 O ATOM 148 CB GLN A 8 20.970 -6.648 7.145 1.00 0.00 C ATOM 149 CG GLN A 8 20.428 -5.280 7.567 1.00 0.00 C ATOM 150 CD GLN A 8 19.045 -5.029 6.964 1.00 0.00 C ATOM 151 OE1 GLN A 8 18.860 -5.009 5.758 1.00 0.00 O ATOM 152 NE2 GLN A 8 18.087 -4.841 7.867 1.00 0.00 N ATOM 0 H GLN A 8 21.307 -8.708 5.496 1.00 0.00 H new ATOM 0 HA GLN A 8 20.951 -5.788 5.195 1.00 0.00 H new ATOM 0 HB2 GLN A 8 20.195 -7.404 7.268 1.00 0.00 H new ATOM 0 HB3 GLN A 8 21.798 -6.932 7.795 1.00 0.00 H new ATOM 0 HG2 GLN A 8 20.370 -5.228 8.654 1.00 0.00 H new ATOM 0 HG3 GLN A 8 21.116 -4.498 7.247 1.00 0.00 H new ATOM 0 HE21 GLN A 8 18.311 -4.871 8.862 1.00 0.00 H new ATOM 0 HE22 GLN A 8 17.128 -4.667 7.565 1.00 0.00 H new ATOM 161 N ASN A 9 23.547 -6.998 4.575 1.00 0.00 N ATOM 162 CA ASN A 9 24.981 -6.882 4.370 1.00 0.00 C ATOM 163 C ASN A 9 25.245 -6.206 3.023 1.00 0.00 C ATOM 164 O ASN A 9 25.283 -6.869 1.989 1.00 0.00 O ATOM 165 CB ASN A 9 25.646 -8.259 4.347 1.00 0.00 C ATOM 166 CG ASN A 9 26.595 -8.429 5.535 1.00 0.00 C ATOM 167 OD1 ASN A 9 27.746 -8.808 5.393 1.00 0.00 O ATOM 168 ND2 ASN A 9 26.050 -8.129 6.710 1.00 0.00 N ATOM 0 H ASN A 9 23.059 -7.552 3.871 1.00 0.00 H new ATOM 0 HA ASN A 9 25.394 -6.296 5.191 1.00 0.00 H new ATOM 0 HB2 ASN A 9 24.882 -9.036 4.373 1.00 0.00 H new ATOM 0 HB3 ASN A 9 26.198 -8.385 3.415 1.00 0.00 H new ATOM 0 HD21 ASN A 9 26.602 -8.210 7.564 1.00 0.00 H new ATOM 0 HD22 ASN A 9 25.080 -7.817 6.758 1.00 0.00 H new ATOM 175 N ARG A 10 25.423 -4.894 3.081 1.00 0.00 N ATOM 176 CA ARG A 10 25.683 -4.120 1.879 1.00 0.00 C ATOM 177 C ARG A 10 26.159 -2.714 2.245 1.00 0.00 C ATOM 178 O ARG A 10 27.012 -2.145 1.565 1.00 0.00 O ATOM 179 CB ARG A 10 24.430 -4.017 1.008 1.00 0.00 C ATOM 180 CG ARG A 10 23.221 -3.576 1.836 1.00 0.00 C ATOM 181 CD ARG A 10 22.607 -4.762 2.583 1.00 0.00 C ATOM 182 NE ARG A 10 22.518 -5.935 1.686 1.00 0.00 N ATOM 183 CZ ARG A 10 21.603 -6.070 0.704 1.00 0.00 C ATOM 184 NH1 ARG A 10 20.688 -5.102 0.484 1.00 0.00 N ATOM 185 NH2 ARG A 10 21.615 -7.161 -0.038 1.00 0.00 N ATOM 0 H ARG A 10 25.392 -4.348 3.942 1.00 0.00 H new ATOM 0 HA ARG A 10 26.461 -4.635 1.316 1.00 0.00 H new ATOM 0 HB2 ARG A 10 24.602 -3.305 0.201 1.00 0.00 H new ATOM 0 HB3 ARG A 10 24.225 -4.982 0.544 1.00 0.00 H new ATOM 0 HG2 ARG A 10 23.524 -2.810 2.549 1.00 0.00 H new ATOM 0 HG3 ARG A 10 22.473 -3.126 1.183 1.00 0.00 H new ATOM 0 HD2 ARG A 10 23.214 -5.006 3.455 1.00 0.00 H new ATOM 0 HD3 ARG A 10 21.615 -4.498 2.949 1.00 0.00 H new ATOM 0 HE ARG A 10 23.191 -6.690 1.818 1.00 0.00 H new ATOM 0 HH11 ARG A 10 20.686 -4.262 1.062 1.00 0.00 H new ATOM 0 HH12 ARG A 10 19.999 -5.211 -0.260 1.00 0.00 H new ATOM 0 HH21 ARG A 10 22.310 -7.888 0.135 1.00 0.00 H new ATOM 0 HH22 ARG A 10 20.930 -7.278 -0.784 1.00 0.00 H new ATOM 198 N ARG A 11 25.585 -2.191 3.319 1.00 0.00 N ATOM 199 CA ARG A 11 25.939 -0.860 3.784 1.00 0.00 C ATOM 200 C ARG A 11 27.315 -0.881 4.453 1.00 0.00 C ATOM 201 O ARG A 11 27.815 0.157 4.885 1.00 0.00 O ATOM 202 CB ARG A 11 24.904 -0.331 4.778 1.00 0.00 C ATOM 203 CG ARG A 11 25.317 1.039 5.322 1.00 0.00 C ATOM 204 CD ARG A 11 25.808 0.930 6.767 1.00 0.00 C ATOM 205 NE ARG A 11 25.496 2.175 7.504 1.00 0.00 N ATOM 206 CZ ARG A 11 25.470 2.272 8.850 1.00 0.00 C ATOM 207 NH1 ARG A 11 25.739 1.196 9.620 1.00 0.00 N ATOM 208 NH2 ARG A 11 25.180 3.435 9.402 1.00 0.00 N ATOM 0 H ARG A 11 24.877 -2.665 3.880 1.00 0.00 H new ATOM 0 HA ARG A 11 25.963 -0.200 2.917 1.00 0.00 H new ATOM 0 HB2 ARG A 11 23.932 -0.255 4.291 1.00 0.00 H new ATOM 0 HB3 ARG A 11 24.793 -1.035 5.602 1.00 0.00 H new ATOM 0 HG2 ARG A 11 26.105 1.460 4.697 1.00 0.00 H new ATOM 0 HG3 ARG A 11 24.471 1.724 5.272 1.00 0.00 H new ATOM 0 HD2 ARG A 11 25.335 0.079 7.257 1.00 0.00 H new ATOM 0 HD3 ARG A 11 26.883 0.749 6.782 1.00 0.00 H new ATOM 0 HE ARG A 11 25.287 3.013 6.960 1.00 0.00 H new ATOM 0 HH11 ARG A 11 25.964 0.301 9.185 1.00 0.00 H new ATOM 0 HH12 ARG A 11 25.717 1.278 10.636 1.00 0.00 H new ATOM 0 HH21 ARG A 11 24.980 4.243 8.813 1.00 0.00 H new ATOM 0 HH22 ARG A 11 25.156 3.526 10.418 1.00 0.00 H new ATOM 221 N MET A 12 27.888 -2.074 4.519 1.00 0.00 N ATOM 222 CA MET A 12 29.196 -2.243 5.129 1.00 0.00 C ATOM 223 C MET A 12 30.285 -1.581 4.282 1.00 0.00 C ATOM 224 O MET A 12 31.452 -1.565 4.670 1.00 0.00 O ATOM 225 CB MET A 12 29.500 -3.736 5.278 1.00 0.00 C ATOM 226 CG MET A 12 29.653 -4.403 3.909 1.00 0.00 C ATOM 227 SD MET A 12 30.113 -6.115 4.113 1.00 0.00 S ATOM 228 CE MET A 12 28.898 -6.890 3.060 1.00 0.00 C ATOM 0 H MET A 12 27.470 -2.933 4.160 1.00 0.00 H new ATOM 0 HA MET A 12 29.185 -1.766 6.109 1.00 0.00 H new ATOM 0 HB2 MET A 12 30.415 -3.869 5.856 1.00 0.00 H new ATOM 0 HB3 MET A 12 28.698 -4.220 5.835 1.00 0.00 H new ATOM 0 HG2 MET A 12 28.717 -4.333 3.354 1.00 0.00 H new ATOM 0 HG3 MET A 12 30.410 -3.882 3.324 1.00 0.00 H new ATOM 0 HE1 MET A 12 29.186 -7.924 2.872 1.00 0.00 H new ATOM 0 HE2 MET A 12 27.925 -6.868 3.550 1.00 0.00 H new ATOM 0 HE3 MET A 12 28.840 -6.352 2.114 1.00 0.00 H new ATOM 238 N LYS A 13 29.865 -1.052 3.143 1.00 0.00 N ATOM 239 CA LYS A 13 30.790 -0.391 2.239 1.00 0.00 C ATOM 240 C LYS A 13 30.759 1.117 2.498 1.00 0.00 C ATOM 241 O LYS A 13 31.562 1.634 3.273 1.00 0.00 O ATOM 242 CB LYS A 13 30.485 -0.772 0.788 1.00 0.00 C ATOM 243 CG LYS A 13 30.659 -2.275 0.568 1.00 0.00 C ATOM 244 CD LYS A 13 29.303 -2.980 0.495 1.00 0.00 C ATOM 245 CE LYS A 13 29.404 -4.283 -0.300 1.00 0.00 C ATOM 246 NZ LYS A 13 30.616 -5.037 0.093 1.00 0.00 N ATOM 0 H LYS A 13 28.896 -1.068 2.825 1.00 0.00 H new ATOM 0 HA LYS A 13 31.810 -0.726 2.425 1.00 0.00 H new ATOM 0 HB2 LYS A 13 29.465 -0.480 0.538 1.00 0.00 H new ATOM 0 HB3 LYS A 13 31.147 -0.224 0.117 1.00 0.00 H new ATOM 0 HG2 LYS A 13 31.213 -2.449 -0.354 1.00 0.00 H new ATOM 0 HG3 LYS A 13 31.250 -2.699 1.380 1.00 0.00 H new ATOM 0 HD2 LYS A 13 28.945 -3.191 1.502 1.00 0.00 H new ATOM 0 HD3 LYS A 13 28.571 -2.321 0.028 1.00 0.00 H new ATOM 0 HE2 LYS A 13 28.517 -4.892 -0.126 1.00 0.00 H new ATOM 0 HE3 LYS A 13 29.435 -4.063 -1.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 30.529 -6.023 -0.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 31.453 -4.603 -0.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 30.719 -5.014 1.128 1.00 0.00 H new ATOM 259 N TRP A 14 29.824 1.781 1.834 1.00 0.00 N ATOM 260 CA TRP A 14 29.679 3.218 1.982 1.00 0.00 C ATOM 261 C TRP A 14 28.305 3.614 1.437 1.00 0.00 C ATOM 262 O TRP A 14 28.040 4.793 1.208 1.00 0.00 O ATOM 263 CB TRP A 14 30.830 3.959 1.299 1.00 0.00 C ATOM 264 CG TRP A 14 31.756 3.055 0.484 1.00 0.00 C ATOM 265 CD1 TRP A 14 33.094 3.004 0.513 1.00 0.00 C ATOM 266 CD2 TRP A 14 31.355 2.066 -0.488 1.00 0.00 C ATOM 267 NE1 TRP A 14 33.584 2.059 -0.367 1.00 0.00 N ATOM 268 CE2 TRP A 14 32.493 1.471 -0.994 1.00 0.00 C ATOM 269 CE3 TRP A 14 30.073 1.687 -0.925 1.00 0.00 C ATOM 270 CZ2 TRP A 14 32.462 0.462 -1.964 1.00 0.00 C ATOM 271 CZ3 TRP A 14 30.061 0.678 -1.895 1.00 0.00 C ATOM 272 CH2 TRP A 14 31.197 0.068 -2.415 1.00 0.00 C ATOM 0 H TRP A 14 29.159 1.349 1.192 1.00 0.00 H new ATOM 0 HA TRP A 14 29.732 3.504 3.032 1.00 0.00 H new ATOM 0 HB2 TRP A 14 30.417 4.725 0.642 1.00 0.00 H new ATOM 0 HB3 TRP A 14 31.418 4.474 2.058 1.00 0.00 H new ATOM 0 HD1 TRP A 14 33.712 3.624 1.145 1.00 0.00 H new ATOM 0 HE1 TRP A 14 34.566 1.834 -0.527 1.00 0.00 H new ATOM 0 HE3 TRP A 14 29.170 2.139 -0.543 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 33.367 0.011 -2.344 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 29.101 0.350 -2.266 1.00 0.00 H new ATOM 0 HH2 TRP A 14 31.104 -0.706 -3.163 1.00 0.00 H new ATOM 283 N LYS A 15 27.468 2.605 1.242 1.00 0.00 N ATOM 284 CA LYS A 15 26.129 2.833 0.728 1.00 0.00 C ATOM 285 C LYS A 15 26.204 3.763 -0.484 1.00 0.00 C ATOM 286 O LYS A 15 25.567 4.815 -0.505 1.00 0.00 O ATOM 287 CB LYS A 15 25.208 3.343 1.837 1.00 0.00 C ATOM 288 CG LYS A 15 24.430 2.191 2.478 1.00 0.00 C ATOM 289 CD LYS A 15 23.645 1.406 1.424 1.00 0.00 C ATOM 290 CE LYS A 15 24.209 -0.006 1.259 1.00 0.00 C ATOM 291 NZ LYS A 15 23.512 -0.718 0.164 1.00 0.00 N ATOM 0 H LYS A 15 27.692 1.628 1.431 1.00 0.00 H new ATOM 0 HA LYS A 15 25.689 1.896 0.386 1.00 0.00 H new ATOM 0 HB2 LYS A 15 25.798 3.856 2.597 1.00 0.00 H new ATOM 0 HB3 LYS A 15 24.511 4.074 1.428 1.00 0.00 H new ATOM 0 HG2 LYS A 15 25.120 1.524 2.994 1.00 0.00 H new ATOM 0 HG3 LYS A 15 23.745 2.584 3.229 1.00 0.00 H new ATOM 0 HD2 LYS A 15 22.596 1.351 1.714 1.00 0.00 H new ATOM 0 HD3 LYS A 15 23.685 1.931 0.470 1.00 0.00 H new ATOM 0 HE2 LYS A 15 25.277 0.045 1.046 1.00 0.00 H new ATOM 0 HE3 LYS A 15 24.096 -0.560 2.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 23.895 -1.681 0.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 22.495 -0.768 0.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 23.655 -0.206 -0.730 1.00 0.00 H new ATOM 304 N LYS A 16 26.989 3.342 -1.466 1.00 0.00 N ATOM 305 CA LYS A 16 27.156 4.124 -2.679 1.00 0.00 C ATOM 306 C LYS A 16 26.146 3.652 -3.728 1.00 0.00 C ATOM 307 O LYS A 16 26.519 3.353 -4.862 1.00 0.00 O ATOM 308 CB LYS A 16 28.608 4.070 -3.155 1.00 0.00 C ATOM 309 CG LYS A 16 29.136 5.472 -3.466 1.00 0.00 C ATOM 310 CD LYS A 16 30.119 5.939 -2.390 1.00 0.00 C ATOM 311 CE LYS A 16 30.491 7.410 -2.586 1.00 0.00 C ATOM 312 NZ LYS A 16 31.716 7.741 -1.826 1.00 0.00 N ATOM 0 H LYS A 16 27.516 2.469 -1.446 1.00 0.00 H new ATOM 0 HA LYS A 16 26.947 5.176 -2.486 1.00 0.00 H new ATOM 0 HB2 LYS A 16 29.229 3.606 -2.389 1.00 0.00 H new ATOM 0 HB3 LYS A 16 28.680 3.445 -4.045 1.00 0.00 H new ATOM 0 HG2 LYS A 16 29.629 5.471 -4.438 1.00 0.00 H new ATOM 0 HG3 LYS A 16 28.303 6.172 -3.531 1.00 0.00 H new ATOM 0 HD2 LYS A 16 29.676 5.801 -1.404 1.00 0.00 H new ATOM 0 HD3 LYS A 16 31.019 5.325 -2.424 1.00 0.00 H new ATOM 0 HE2 LYS A 16 30.647 7.614 -3.645 1.00 0.00 H new ATOM 0 HE3 LYS A 16 29.669 8.046 -2.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 31.954 8.743 -1.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 31.554 7.566 -0.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 32.502 7.147 -2.159 1.00 0.00 H new ATOM 325 N ARG A 17 24.890 3.600 -3.312 1.00 0.00 N ATOM 326 CA ARG A 17 23.824 3.170 -4.201 1.00 0.00 C ATOM 327 C ARG A 17 22.460 3.482 -3.585 1.00 0.00 C ATOM 328 O ARG A 17 21.538 3.900 -4.285 1.00 0.00 O ATOM 329 CB ARG A 17 23.917 1.669 -4.486 1.00 0.00 C ATOM 330 CG ARG A 17 24.302 0.895 -3.225 1.00 0.00 C ATOM 331 CD ARG A 17 23.298 -0.224 -2.941 1.00 0.00 C ATOM 332 NE ARG A 17 24.015 -1.481 -2.633 1.00 0.00 N ATOM 333 CZ ARG A 17 23.406 -2.638 -2.294 1.00 0.00 C ATOM 334 NH1 ARG A 17 22.059 -2.705 -2.219 1.00 0.00 N ATOM 335 NH2 ARG A 17 24.145 -3.701 -2.039 1.00 0.00 N ATOM 0 H ARG A 17 24.586 3.849 -2.371 1.00 0.00 H new ATOM 0 HA ARG A 17 23.935 3.714 -5.139 1.00 0.00 H new ATOM 0 HB2 ARG A 17 22.960 1.307 -4.862 1.00 0.00 H new ATOM 0 HB3 ARG A 17 24.655 1.489 -5.267 1.00 0.00 H new ATOM 0 HG2 ARG A 17 25.300 0.472 -3.344 1.00 0.00 H new ATOM 0 HG3 ARG A 17 24.344 1.576 -2.375 1.00 0.00 H new ATOM 0 HD2 ARG A 17 22.658 0.054 -2.103 1.00 0.00 H new ATOM 0 HD3 ARG A 17 22.648 -0.368 -3.804 1.00 0.00 H new ATOM 0 HE ARG A 17 25.034 -1.473 -2.680 1.00 0.00 H new ATOM 0 HH11 ARG A 17 21.495 -1.879 -2.419 1.00 0.00 H new ATOM 0 HH12 ARG A 17 21.605 -3.582 -1.962 1.00 0.00 H new ATOM 0 HH21 ARG A 17 25.162 -3.642 -2.099 1.00 0.00 H new ATOM 0 HH22 ARG A 17 23.700 -4.582 -1.782 1.00 0.00 H new ATOM 348 N VAL A 18 22.372 3.267 -2.280 1.00 0.00 N ATOM 349 CA VAL A 18 21.135 3.520 -1.562 1.00 0.00 C ATOM 350 C VAL A 18 20.830 5.020 -1.592 1.00 0.00 C ATOM 351 O VAL A 18 19.784 5.434 -2.087 1.00 0.00 O ATOM 352 CB VAL A 18 21.231 2.957 -0.142 1.00 0.00 C ATOM 353 CG1 VAL A 18 20.165 3.575 0.765 1.00 0.00 C ATOM 354 CG2 VAL A 18 21.126 1.431 -0.149 1.00 0.00 C ATOM 0 H VAL A 18 23.138 2.920 -1.702 1.00 0.00 H new ATOM 0 HA VAL A 18 20.301 3.010 -2.044 1.00 0.00 H new ATOM 0 HB VAL A 18 22.209 3.224 0.259 1.00 0.00 H new ATOM 0 HG11 VAL A 18 20.255 3.158 1.768 1.00 0.00 H new ATOM 0 HG12 VAL A 18 20.305 4.655 0.807 1.00 0.00 H new ATOM 0 HG13 VAL A 18 19.175 3.352 0.367 1.00 0.00 H new ATOM 0 HG21 VAL A 18 21.197 1.057 0.872 1.00 0.00 H new ATOM 0 HG22 VAL A 18 20.169 1.134 -0.578 1.00 0.00 H new ATOM 0 HG23 VAL A 18 21.937 1.013 -0.746 1.00 0.00 H new ATOM 364 N PHE A 19 21.764 5.792 -1.053 1.00 0.00 N ATOM 365 CA PHE A 19 21.608 7.235 -1.012 1.00 0.00 C ATOM 366 C PHE A 19 21.194 7.781 -2.379 1.00 0.00 C ATOM 367 O PHE A 19 20.645 8.878 -2.473 1.00 0.00 O ATOM 368 CB PHE A 19 22.970 7.821 -0.633 1.00 0.00 C ATOM 369 CG PHE A 19 23.615 7.160 0.587 1.00 0.00 C ATOM 370 CD1 PHE A 19 22.834 6.586 1.540 1.00 0.00 C ATOM 371 CD2 PHE A 19 24.968 7.146 0.717 1.00 0.00 C ATOM 372 CE1 PHE A 19 23.432 5.973 2.673 1.00 0.00 C ATOM 373 CE2 PHE A 19 25.566 6.533 1.850 1.00 0.00 C ATOM 374 CZ PHE A 19 24.786 5.960 2.803 1.00 0.00 C ATOM 0 H PHE A 19 22.630 5.444 -0.642 1.00 0.00 H new ATOM 0 HA PHE A 19 20.834 7.505 -0.294 1.00 0.00 H new ATOM 0 HB2 PHE A 19 23.644 7.726 -1.484 1.00 0.00 H new ATOM 0 HB3 PHE A 19 22.853 8.887 -0.437 1.00 0.00 H new ATOM 0 HD1 PHE A 19 21.759 6.596 1.436 1.00 0.00 H new ATOM 0 HD2 PHE A 19 25.588 7.601 -0.041 1.00 0.00 H new ATOM 0 HE1 PHE A 19 22.812 5.517 3.431 1.00 0.00 H new ATOM 0 HE2 PHE A 19 26.641 6.522 1.954 1.00 0.00 H new ATOM 0 HZ PHE A 19 25.241 5.494 3.664 1.00 0.00 H new ATOM 384 N ASN A 20 21.471 6.991 -3.406 1.00 0.00 N ATOM 385 CA ASN A 20 21.133 7.382 -4.764 1.00 0.00 C ATOM 386 C ASN A 20 19.612 7.432 -4.912 1.00 0.00 C ATOM 387 O ASN A 20 19.049 8.482 -5.219 1.00 0.00 O ATOM 388 CB ASN A 20 21.673 6.372 -5.778 1.00 0.00 C ATOM 389 CG ASN A 20 21.889 7.027 -7.144 1.00 0.00 C ATOM 390 OD1 ASN A 20 21.547 8.176 -7.370 1.00 0.00 O ATOM 391 ND2 ASN A 20 22.474 6.235 -8.038 1.00 0.00 N ATOM 0 H ASN A 20 21.926 6.082 -3.325 1.00 0.00 H new ATOM 0 HA ASN A 20 21.579 8.358 -4.954 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.614 5.957 -5.417 1.00 0.00 H new ATOM 0 HB3 ASN A 20 20.975 5.541 -5.876 1.00 0.00 H new ATOM 0 HD21 ASN A 20 22.662 6.580 -8.979 1.00 0.00 H new ATOM 0 HD22 ASN A 20 22.735 5.283 -7.782 1.00 0.00 H new ATOM 398 N ASP A 21 18.988 6.285 -4.686 1.00 0.00 N ATOM 399 CA ASP A 21 17.542 6.186 -4.791 1.00 0.00 C ATOM 400 C ASP A 21 16.901 6.824 -3.558 1.00 0.00 C ATOM 401 O ASP A 21 15.840 7.439 -3.653 1.00 0.00 O ATOM 402 CB ASP A 21 17.094 4.724 -4.854 1.00 0.00 C ATOM 403 CG ASP A 21 16.930 4.158 -6.265 1.00 0.00 C ATOM 404 OD1 ASP A 21 17.838 3.503 -6.800 1.00 0.00 O ATOM 405 OD2 ASP A 21 15.799 4.416 -6.829 1.00 0.00 O ATOM 0 H ASP A 21 19.457 5.416 -4.431 1.00 0.00 H new ATOM 0 HA ASP A 21 17.234 6.698 -5.703 1.00 0.00 H new ATOM 0 HB2 ASP A 21 17.820 4.114 -4.316 1.00 0.00 H new ATOM 0 HB3 ASP A 21 16.144 4.628 -4.328 1.00 0.00 H new ATOM 411 N ALA A 22 17.573 6.658 -2.427 1.00 0.00 N ATOM 412 CA ALA A 22 17.081 7.210 -1.177 1.00 0.00 C ATOM 413 C ALA A 22 16.826 8.709 -1.352 1.00 0.00 C ATOM 414 O ALA A 22 16.076 9.309 -0.582 1.00 0.00 O ATOM 415 CB ALA A 22 18.084 6.917 -0.060 1.00 0.00 C ATOM 0 H ALA A 22 18.454 6.149 -2.351 1.00 0.00 H new ATOM 0 HA ALA A 22 16.136 6.745 -0.898 1.00 0.00 H new ATOM 0 HB1 ALA A 22 17.715 7.331 0.878 1.00 0.00 H new ATOM 0 HB2 ALA A 22 18.209 5.839 0.043 1.00 0.00 H new ATOM 0 HB3 ALA A 22 19.044 7.372 -0.305 1.00 0.00 H new ATOM 421 N ARG A 23 17.463 9.270 -2.368 1.00 0.00 N ATOM 422 CA ARG A 23 17.314 10.687 -2.655 1.00 0.00 C ATOM 423 C ARG A 23 16.160 10.912 -3.634 1.00 0.00 C ATOM 424 O ARG A 23 16.333 11.565 -4.663 1.00 0.00 O ATOM 425 CB ARG A 23 18.599 11.268 -3.249 1.00 0.00 C ATOM 426 CG ARG A 23 18.798 12.720 -2.810 1.00 0.00 C ATOM 427 CD ARG A 23 19.745 12.806 -1.612 1.00 0.00 C ATOM 428 NE ARG A 23 19.590 14.114 -0.937 1.00 0.00 N ATOM 429 CZ ARG A 23 19.965 14.359 0.336 1.00 0.00 C ATOM 430 NH1 ARG A 23 20.521 13.384 1.086 1.00 0.00 N ATOM 431 NH2 ARG A 23 19.780 15.565 0.837 1.00 0.00 N ATOM 0 H ARG A 23 18.084 8.769 -3.004 1.00 0.00 H new ATOM 0 HA ARG A 23 17.101 11.195 -1.714 1.00 0.00 H new ATOM 0 HB2 ARG A 23 19.453 10.669 -2.934 1.00 0.00 H new ATOM 0 HB3 ARG A 23 18.557 11.216 -4.337 1.00 0.00 H new ATOM 0 HG2 ARG A 23 19.201 13.302 -3.639 1.00 0.00 H new ATOM 0 HG3 ARG A 23 17.835 13.160 -2.549 1.00 0.00 H new ATOM 0 HD2 ARG A 23 19.533 11.999 -0.911 1.00 0.00 H new ATOM 0 HD3 ARG A 23 20.776 12.678 -1.943 1.00 0.00 H new ATOM 0 HE ARG A 23 19.173 14.879 -1.468 1.00 0.00 H new ATOM 0 HH11 ARG A 23 20.660 12.454 0.691 1.00 0.00 H new ATOM 0 HH12 ARG A 23 20.802 13.577 2.047 1.00 0.00 H new ATOM 0 HH21 ARG A 23 19.359 16.296 0.264 1.00 0.00 H new ATOM 0 HH22 ARG A 23 20.058 15.766 1.798 1.00 0.00 H new ATOM 444 N ASP A 24 15.009 10.361 -3.279 1.00 0.00 N ATOM 445 CA ASP A 24 13.827 10.493 -4.115 1.00 0.00 C ATOM 446 C ASP A 24 12.597 10.678 -3.223 1.00 0.00 C ATOM 447 O ASP A 24 12.121 11.797 -3.041 1.00 0.00 O ATOM 448 CB ASP A 24 13.611 9.241 -4.966 1.00 0.00 C ATOM 449 CG ASP A 24 14.299 9.261 -6.332 1.00 0.00 C ATOM 450 OD1 ASP A 24 13.724 8.833 -7.344 1.00 0.00 O ATOM 451 OD2 ASP A 24 15.493 9.748 -6.334 1.00 0.00 O ATOM 0 H ASP A 24 14.869 9.822 -2.424 1.00 0.00 H new ATOM 0 HA ASP A 24 13.971 11.352 -4.770 1.00 0.00 H new ATOM 0 HB2 ASP A 24 13.968 8.375 -4.409 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.540 9.103 -5.117 1.00 0.00 H new ATOM 457 N ILE A 25 12.117 9.562 -2.693 1.00 0.00 N ATOM 458 CA ILE A 25 10.951 9.587 -1.826 1.00 0.00 C ATOM 459 C ILE A 25 11.104 8.517 -0.743 1.00 0.00 C ATOM 460 O ILE A 25 11.203 8.837 0.441 1.00 0.00 O ATOM 461 CB ILE A 25 9.669 9.450 -2.649 1.00 0.00 C ATOM 462 CG1 ILE A 25 9.759 10.258 -3.944 1.00 0.00 C ATOM 463 CG2 ILE A 25 8.442 9.833 -1.819 1.00 0.00 C ATOM 464 CD1 ILE A 25 9.638 11.758 -3.665 1.00 0.00 C ATOM 0 H ILE A 25 12.514 8.635 -2.847 1.00 0.00 H new ATOM 0 HA ILE A 25 10.874 10.548 -1.317 1.00 0.00 H new ATOM 0 HB ILE A 25 9.554 8.403 -2.931 1.00 0.00 H new ATOM 0 HG12 ILE A 25 10.708 10.052 -4.440 1.00 0.00 H new ATOM 0 HG13 ILE A 25 8.968 9.947 -4.627 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.544 9.727 -2.427 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.371 9.178 -0.950 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.536 10.867 -1.487 1.00 0.00 H new ATOM 0 HD11 ILE A 25 9.705 12.309 -4.603 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.678 11.964 -3.191 1.00 0.00 H new ATOM 0 HD13 ILE A 25 10.444 12.071 -3.002 1.00 0.00 H new ATOM 476 N ILE A 26 11.119 7.269 -1.187 1.00 0.00 N ATOM 477 CA ILE A 26 11.257 6.150 -0.271 1.00 0.00 C ATOM 478 C ILE A 26 12.124 5.069 -0.919 1.00 0.00 C ATOM 479 O ILE A 26 12.015 3.892 -0.578 1.00 0.00 O ATOM 480 CB ILE A 26 9.882 5.649 0.176 1.00 0.00 C ATOM 481 CG1 ILE A 26 8.871 6.796 0.225 1.00 0.00 C ATOM 482 CG2 ILE A 26 9.975 4.909 1.513 1.00 0.00 C ATOM 483 CD1 ILE A 26 9.154 7.727 1.406 1.00 0.00 C ATOM 0 H ILE A 26 11.038 7.008 -2.170 1.00 0.00 H new ATOM 0 HA ILE A 26 11.767 6.465 0.639 1.00 0.00 H new ATOM 0 HB ILE A 26 9.522 4.933 -0.563 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.912 7.361 -0.706 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.862 6.393 0.309 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.984 4.564 1.807 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.642 4.053 1.409 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.366 5.583 2.275 1.00 0.00 H new ATOM 0 HD11 ILE A 26 8.421 8.533 1.417 1.00 0.00 H new ATOM 0 HD12 ILE A 26 9.089 7.164 2.337 1.00 0.00 H new ATOM 0 HD13 ILE A 26 10.155 8.148 1.306 1.00 0.00 H new ATOM 495 N GLN A 27 12.967 5.508 -1.843 1.00 0.00 N ATOM 496 CA GLN A 27 13.852 4.592 -2.543 1.00 0.00 C ATOM 497 C GLN A 27 13.049 3.448 -3.166 1.00 0.00 C ATOM 498 O GLN A 27 13.561 2.342 -3.330 1.00 0.00 O ATOM 499 CB GLN A 27 14.936 4.053 -1.607 1.00 0.00 C ATOM 500 CG GLN A 27 15.691 2.890 -2.252 1.00 0.00 C ATOM 501 CD GLN A 27 17.157 2.877 -1.815 1.00 0.00 C ATOM 502 OE1 GLN A 27 17.682 3.843 -1.288 1.00 0.00 O ATOM 503 NE2 GLN A 27 17.785 1.731 -2.063 1.00 0.00 N ATOM 0 H GLN A 27 13.056 6.485 -2.123 1.00 0.00 H new ATOM 0 HA GLN A 27 14.348 5.140 -3.344 1.00 0.00 H new ATOM 0 HB2 GLN A 27 15.635 4.851 -1.358 1.00 0.00 H new ATOM 0 HB3 GLN A 27 14.483 3.723 -0.672 1.00 0.00 H new ATOM 0 HG2 GLN A 27 15.218 1.948 -1.977 1.00 0.00 H new ATOM 0 HG3 GLN A 27 15.632 2.971 -3.337 1.00 0.00 H new ATOM 0 HE21 GLN A 27 17.285 0.961 -2.508 1.00 0.00 H new ATOM 0 HE22 GLN A 27 18.767 1.622 -1.809 1.00 0.00 H new ATOM 512 N ARG A 28 11.803 3.756 -3.498 1.00 0.00 N ATOM 513 CA ARG A 28 10.924 2.768 -4.099 1.00 0.00 C ATOM 514 C ARG A 28 9.682 3.446 -4.681 1.00 0.00 C ATOM 515 O ARG A 28 9.657 3.799 -5.859 1.00 0.00 O ATOM 516 CB ARG A 28 10.490 1.719 -3.073 1.00 0.00 C ATOM 517 CG ARG A 28 9.133 1.115 -3.446 1.00 0.00 C ATOM 518 CD ARG A 28 9.100 -0.384 -3.147 1.00 0.00 C ATOM 519 NE ARG A 28 7.776 -0.942 -3.501 1.00 0.00 N ATOM 520 CZ ARG A 28 7.400 -2.215 -3.254 1.00 0.00 C ATOM 521 NH1 ARG A 28 8.247 -3.074 -2.649 1.00 0.00 N ATOM 522 NH2 ARG A 28 6.192 -2.606 -3.615 1.00 0.00 N ATOM 0 H ARG A 28 11.382 4.675 -3.362 1.00 0.00 H new ATOM 0 HA ARG A 28 11.479 2.273 -4.896 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.240 0.930 -3.015 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.430 2.175 -2.085 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.342 1.618 -2.890 1.00 0.00 H new ATOM 0 HG3 ARG A 28 8.935 1.283 -4.505 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.881 -0.893 -3.712 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.306 -0.557 -2.091 1.00 0.00 H new ATOM 0 HE ARG A 28 7.105 -0.326 -3.961 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.179 -2.763 -2.375 1.00 0.00 H new ATOM 0 HH12 ARG A 28 7.955 -4.034 -2.466 1.00 0.00 H new ATOM 0 HH21 ARG A 28 5.559 -1.950 -4.073 1.00 0.00 H new ATOM 0 HH22 ARG A 28 5.891 -3.564 -3.436 1.00 0.00 H new ATOM 535 N MET A 29 8.682 3.609 -3.828 1.00 0.00 N ATOM 536 CA MET A 29 7.439 4.239 -4.243 1.00 0.00 C ATOM 537 C MET A 29 7.712 5.466 -5.116 1.00 0.00 C ATOM 538 O MET A 29 6.811 5.968 -5.786 1.00 0.00 O ATOM 539 CB MET A 29 6.643 4.660 -3.005 1.00 0.00 C ATOM 540 CG MET A 29 7.577 5.062 -1.862 1.00 0.00 C ATOM 541 SD MET A 29 7.288 4.017 -0.444 1.00 0.00 S ATOM 542 CE MET A 29 5.626 4.517 -0.024 1.00 0.00 C ATOM 0 H MET A 29 8.706 3.316 -2.851 1.00 0.00 H new ATOM 0 HA MET A 29 6.866 3.520 -4.828 1.00 0.00 H new ATOM 0 HB2 MET A 29 5.989 5.495 -3.256 1.00 0.00 H new ATOM 0 HB3 MET A 29 6.002 3.839 -2.684 1.00 0.00 H new ATOM 0 HG2 MET A 29 8.615 4.976 -2.182 1.00 0.00 H new ATOM 0 HG3 MET A 29 7.411 6.106 -1.595 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.446 4.329 1.034 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.503 5.580 -0.229 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.913 3.948 -0.620 1.00 0.00 H new ATOM 552 N HIS A 30 8.959 5.912 -5.081 1.00 0.00 N ATOM 553 CA HIS A 30 9.361 7.070 -5.862 1.00 0.00 C ATOM 554 C HIS A 30 9.343 6.717 -7.351 1.00 0.00 C ATOM 555 O HIS A 30 9.138 7.586 -8.196 1.00 0.00 O ATOM 556 CB HIS A 30 10.720 7.595 -5.393 1.00 0.00 C ATOM 557 CG HIS A 30 11.889 6.741 -5.822 1.00 0.00 C ATOM 558 ND1 HIS A 30 12.637 5.991 -4.931 1.00 0.00 N ATOM 559 CD2 HIS A 30 12.431 6.527 -7.056 1.00 0.00 C ATOM 560 CE1 HIS A 30 13.584 5.358 -5.609 1.00 0.00 C ATOM 561 NE2 HIS A 30 13.455 5.691 -6.924 1.00 0.00 N ATOM 0 H HIS A 30 9.704 5.493 -4.525 1.00 0.00 H new ATOM 0 HA HIS A 30 8.650 7.882 -5.709 1.00 0.00 H new ATOM 0 HB2 HIS A 30 10.860 8.605 -5.778 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.715 7.666 -4.305 1.00 0.00 H new ATOM 0 HD2 HIS A 30 12.086 6.963 -7.982 1.00 0.00 H new ATOM 0 HE1 HIS A 30 14.327 4.695 -5.192 1.00 0.00 H new ATOM 0 HE2 HIS A 30 14.048 5.354 -7.683 1.00 0.00 H new ATOM 569 N LEU A 31 9.560 5.439 -7.625 1.00 0.00 N ATOM 570 CA LEU A 31 9.571 4.960 -8.997 1.00 0.00 C ATOM 571 C LEU A 31 8.134 4.713 -9.458 1.00 0.00 C ATOM 572 O LEU A 31 7.185 5.110 -8.784 1.00 0.00 O ATOM 573 CB LEU A 31 10.479 3.735 -9.130 1.00 0.00 C ATOM 574 CG LEU A 31 11.926 4.014 -9.542 1.00 0.00 C ATOM 575 CD1 LEU A 31 12.904 3.536 -8.467 1.00 0.00 C ATOM 576 CD2 LEU A 31 12.234 3.402 -10.910 1.00 0.00 C ATOM 0 H LEU A 31 9.729 4.721 -6.921 1.00 0.00 H new ATOM 0 HA LEU A 31 9.994 5.715 -9.660 1.00 0.00 H new ATOM 0 HB2 LEU A 31 10.489 3.209 -8.175 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.038 3.058 -9.862 1.00 0.00 H new ATOM 0 HG LEU A 31 12.053 5.093 -9.636 1.00 0.00 H new ATOM 0 HD11 LEU A 31 13.925 3.746 -8.785 1.00 0.00 H new ATOM 0 HD12 LEU A 31 12.700 4.058 -7.532 1.00 0.00 H new ATOM 0 HD13 LEU A 31 12.784 2.463 -8.317 1.00 0.00 H new ATOM 0 HD21 LEU A 31 13.269 3.615 -11.179 1.00 0.00 H new ATOM 0 HD22 LEU A 31 12.085 2.323 -10.868 1.00 0.00 H new ATOM 0 HD23 LEU A 31 11.569 3.831 -11.659 1.00 0.00 H new ATOM 588 N ARG A 32 8.018 4.057 -10.604 1.00 0.00 N ATOM 589 CA ARG A 32 6.711 3.753 -11.163 1.00 0.00 C ATOM 590 C ARG A 32 6.864 3.026 -12.501 1.00 0.00 C ATOM 591 O ARG A 32 5.970 3.079 -13.345 1.00 0.00 O ATOM 592 CB ARG A 32 5.891 5.027 -11.371 1.00 0.00 C ATOM 593 CG ARG A 32 4.455 4.692 -11.780 1.00 0.00 C ATOM 594 CD ARG A 32 3.462 5.125 -10.700 1.00 0.00 C ATOM 595 NE ARG A 32 2.596 6.211 -11.211 1.00 0.00 N ATOM 596 CZ ARG A 32 1.407 6.549 -10.671 1.00 0.00 C ATOM 597 NH1 ARG A 32 0.931 5.888 -9.594 1.00 0.00 N ATOM 598 NH2 ARG A 32 0.717 7.535 -11.210 1.00 0.00 N ATOM 0 H ARG A 32 8.807 3.728 -11.160 1.00 0.00 H new ATOM 0 HA ARG A 32 6.187 3.111 -10.455 1.00 0.00 H new ATOM 0 HB2 ARG A 32 5.884 5.614 -10.452 1.00 0.00 H new ATOM 0 HB3 ARG A 32 6.358 5.643 -12.139 1.00 0.00 H new ATOM 0 HG2 ARG A 32 4.215 5.189 -12.720 1.00 0.00 H new ATOM 0 HG3 ARG A 32 4.363 3.620 -11.954 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.851 4.275 -10.395 1.00 0.00 H new ATOM 0 HD3 ARG A 32 4.000 5.465 -9.815 1.00 0.00 H new ATOM 0 HE ARG A 32 2.919 6.737 -12.023 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.471 5.127 -9.183 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.031 6.150 -9.192 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.084 8.030 -12.023 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -0.184 7.803 -10.814 1.00 0.00 H new ATOM 611 N GLN A 33 8.002 2.366 -12.654 1.00 0.00 N ATOM 612 CA GLN A 33 8.283 1.630 -13.875 1.00 0.00 C ATOM 613 C GLN A 33 7.508 0.311 -13.890 1.00 0.00 C ATOM 614 O GLN A 33 7.499 -0.396 -14.896 1.00 0.00 O ATOM 615 CB GLN A 33 9.784 1.387 -14.037 1.00 0.00 C ATOM 616 CG GLN A 33 10.463 2.578 -14.715 1.00 0.00 C ATOM 617 CD GLN A 33 10.881 3.630 -13.686 1.00 0.00 C ATOM 618 OE1 GLN A 33 12.034 4.016 -13.587 1.00 0.00 O ATOM 619 NE2 GLN A 33 9.882 4.071 -12.927 1.00 0.00 N ATOM 0 H GLN A 33 8.741 2.325 -11.952 1.00 0.00 H new ATOM 0 HA GLN A 33 7.954 2.232 -14.722 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.235 1.215 -13.060 1.00 0.00 H new ATOM 0 HB3 GLN A 33 9.948 0.486 -14.628 1.00 0.00 H new ATOM 0 HG2 GLN A 33 11.339 2.236 -15.267 1.00 0.00 H new ATOM 0 HG3 GLN A 33 9.783 3.024 -15.441 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.939 3.706 -13.062 1.00 0.00 H new ATOM 0 HE22 GLN A 33 10.059 4.775 -12.210 1.00 0.00 H new ATOM 628 N TYR A 34 6.877 0.020 -12.762 1.00 0.00 N ATOM 629 CA TYR A 34 6.102 -1.203 -12.632 1.00 0.00 C ATOM 630 C TYR A 34 4.699 -1.026 -13.215 1.00 0.00 C ATOM 631 O TYR A 34 3.723 -1.521 -12.654 1.00 0.00 O ATOM 632 CB TYR A 34 5.987 -1.472 -11.130 1.00 0.00 C ATOM 633 CG TYR A 34 7.202 -2.185 -10.531 1.00 0.00 C ATOM 634 CD1 TYR A 34 7.602 -3.406 -11.034 1.00 0.00 C ATOM 635 CD2 TYR A 34 7.897 -1.606 -9.489 1.00 0.00 C ATOM 636 CE1 TYR A 34 8.745 -4.077 -10.470 1.00 0.00 C ATOM 637 CE2 TYR A 34 9.040 -2.276 -8.926 1.00 0.00 C ATOM 638 CZ TYR A 34 9.407 -3.479 -9.444 1.00 0.00 C ATOM 639 OH TYR A 34 10.487 -4.112 -8.912 1.00 0.00 O ATOM 0 H TYR A 34 6.886 0.610 -11.930 1.00 0.00 H new ATOM 0 HA TYR A 34 6.583 -2.022 -13.167 1.00 0.00 H new ATOM 0 HB2 TYR A 34 5.843 -0.524 -10.611 1.00 0.00 H new ATOM 0 HB3 TYR A 34 5.098 -2.075 -10.946 1.00 0.00 H new ATOM 0 HD1 TYR A 34 7.058 -3.858 -11.850 1.00 0.00 H new ATOM 0 HD2 TYR A 34 7.583 -0.650 -9.096 1.00 0.00 H new ATOM 0 HE1 TYR A 34 9.069 -5.033 -10.853 1.00 0.00 H new ATOM 0 HE2 TYR A 34 9.593 -1.834 -8.111 1.00 0.00 H new ATOM 0 HH TYR A 34 10.861 -3.568 -8.188 1.00 0.00 H new ATOM 649 N GLU A 35 4.642 -0.319 -14.335 1.00 0.00 N ATOM 650 CA GLU A 35 3.374 -0.071 -14.999 1.00 0.00 C ATOM 651 C GLU A 35 2.696 -1.395 -15.359 1.00 0.00 C ATOM 652 O GLU A 35 3.013 -2.435 -14.786 1.00 0.00 O ATOM 653 CB GLU A 35 3.568 0.800 -16.241 1.00 0.00 C ATOM 654 CG GLU A 35 2.414 1.793 -16.400 1.00 0.00 C ATOM 655 CD GLU A 35 2.243 2.205 -17.864 1.00 0.00 C ATOM 656 OE1 GLU A 35 3.210 2.154 -18.639 1.00 0.00 O ATOM 657 OE2 GLU A 35 1.054 2.588 -18.187 1.00 0.00 O ATOM 0 H GLU A 35 5.454 0.089 -14.799 1.00 0.00 H new ATOM 0 HA GLU A 35 2.726 0.472 -14.312 1.00 0.00 H new ATOM 0 HB2 GLU A 35 4.511 1.342 -16.166 1.00 0.00 H new ATOM 0 HB3 GLU A 35 3.633 0.168 -17.126 1.00 0.00 H new ATOM 0 HG2 GLU A 35 1.490 1.344 -16.035 1.00 0.00 H new ATOM 0 HG3 GLU A 35 2.603 2.676 -15.790 1.00 0.00 H new ATOM 665 N LEU A 36 1.773 -1.311 -16.306 1.00 0.00 N ATOM 666 CA LEU A 36 1.047 -2.490 -16.749 1.00 0.00 C ATOM 667 C LEU A 36 2.012 -3.673 -16.843 1.00 0.00 C ATOM 668 O LEU A 36 1.610 -4.823 -16.672 1.00 0.00 O ATOM 669 CB LEU A 36 0.299 -2.200 -18.052 1.00 0.00 C ATOM 670 CG LEU A 36 1.042 -2.552 -19.344 1.00 0.00 C ATOM 671 CD1 LEU A 36 2.391 -1.833 -19.413 1.00 0.00 C ATOM 672 CD2 LEU A 36 1.191 -4.067 -19.495 1.00 0.00 C ATOM 0 H LEU A 36 1.511 -0.446 -16.779 1.00 0.00 H new ATOM 0 HA LEU A 36 0.281 -2.761 -16.023 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.643 -2.748 -18.037 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.050 -1.139 -18.077 1.00 0.00 H new ATOM 0 HG LEU A 36 0.447 -2.202 -20.187 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.899 -2.100 -20.340 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.231 -0.755 -19.384 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.006 -2.131 -18.564 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.722 -4.290 -20.420 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.753 -4.463 -18.650 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.204 -4.529 -19.523 1.00 0.00 H new ATOM 684 N LEU A 37 3.268 -3.351 -17.115 1.00 0.00 N ATOM 685 CA LEU A 37 4.294 -4.373 -17.234 1.00 0.00 C ATOM 686 C LEU A 37 4.051 -5.458 -16.184 1.00 0.00 C ATOM 687 O LEU A 37 4.276 -6.640 -16.442 1.00 0.00 O ATOM 688 CB LEU A 37 5.687 -3.745 -17.159 1.00 0.00 C ATOM 689 CG LEU A 37 6.469 -3.688 -18.473 1.00 0.00 C ATOM 690 CD1 LEU A 37 7.758 -2.881 -18.310 1.00 0.00 C ATOM 691 CD2 LEU A 37 6.738 -5.095 -19.012 1.00 0.00 C ATOM 0 H LEU A 37 3.599 -2.396 -17.256 1.00 0.00 H new ATOM 0 HA LEU A 37 4.240 -4.856 -18.210 1.00 0.00 H new ATOM 0 HB2 LEU A 37 5.586 -2.730 -16.775 1.00 0.00 H new ATOM 0 HB3 LEU A 37 6.277 -4.303 -16.432 1.00 0.00 H new ATOM 0 HG LEU A 37 5.857 -3.171 -19.212 1.00 0.00 H new ATOM 0 HD11 LEU A 37 8.294 -2.856 -19.259 1.00 0.00 H new ATOM 0 HD12 LEU A 37 7.514 -1.863 -18.005 1.00 0.00 H new ATOM 0 HD13 LEU A 37 8.386 -3.347 -17.550 1.00 0.00 H new ATOM 0 HD21 LEU A 37 7.295 -5.026 -19.946 1.00 0.00 H new ATOM 0 HD22 LEU A 37 7.320 -5.659 -18.283 1.00 0.00 H new ATOM 0 HD23 LEU A 37 5.791 -5.603 -19.191 1.00 0.00 H new TER 703 LEU A 37