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 Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 4 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0435) USER MOD Single : A 8 GLN : amide:sc= -2.24! C(o=-2.2!,f=-2.8!) USER MOD Single : A 9 ASN : amide:sc= -0.144 X(o=-0.14,f=-0.025) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0545) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0392) USER MOD Single : A 20 ASN : amide:sc= -0.093 K(o=-0.093,f=-1.6!) USER MOD Single : A 27 GLN : amide:sc= -7.69! C(o=-7.7!,f=-8!) USER MOD Single : A 29 MET CE :methyl -132:sc= -1.99 (180deg=-4.64!) USER MOD Single : A 30 HIS : no HD1:sc= -13.6! C(o=-14!,f=-17!) USER MOD Single : A 33 GLN :FLIP amide:sc= -7.36! C(o=-14!,f=-7.4!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 7.009 -5.198 4.761 1.00 0.00 N ATOM 2 CA ARG A 1 7.740 -4.379 3.811 1.00 0.00 C ATOM 3 C ARG A 1 9.181 -4.173 4.285 1.00 0.00 C ATOM 4 O ARG A 1 9.508 -3.133 4.854 1.00 0.00 O ATOM 5 CB ARG A 1 7.071 -3.015 3.630 1.00 0.00 C ATOM 6 CG ARG A 1 7.683 -2.255 2.450 1.00 0.00 C ATOM 7 CD ARG A 1 6.593 -1.672 1.549 1.00 0.00 C ATOM 8 NE ARG A 1 7.086 -1.573 0.158 1.00 0.00 N ATOM 9 CZ ARG A 1 6.283 -1.486 -0.925 1.00 0.00 C ATOM 10 NH1 ARG A 1 4.941 -1.484 -0.784 1.00 0.00 N ATOM 11 NH2 ARG A 1 6.833 -1.402 -2.122 1.00 0.00 N ATOM 0 H1 ARG A 1 6.033 -5.330 4.427 1.00 0.00 H new ATOM 0 H2 ARG A 1 7.473 -6.125 4.849 1.00 0.00 H new ATOM 0 H3 ARG A 1 6.997 -4.727 5.688 1.00 0.00 H new ATOM 0 HA ARG A 1 7.739 -4.902 2.854 1.00 0.00 H new ATOM 0 HB2 ARG A 1 6.002 -3.149 3.465 1.00 0.00 H new ATOM 0 HB3 ARG A 1 7.182 -2.428 4.542 1.00 0.00 H new ATOM 0 HG2 ARG A 1 8.321 -1.453 2.821 1.00 0.00 H new ATOM 0 HG3 ARG A 1 8.318 -2.925 1.871 1.00 0.00 H new ATOM 0 HD2 ARG A 1 5.704 -2.302 1.585 1.00 0.00 H new ATOM 0 HD3 ARG A 1 6.299 -0.687 1.911 1.00 0.00 H new ATOM 0 HE ARG A 1 8.095 -1.570 0.007 1.00 0.00 H new ATOM 0 HH11 ARG A 1 4.526 -1.548 0.145 1.00 0.00 H new ATOM 0 HH12 ARG A 1 4.342 -1.418 -1.607 1.00 0.00 H new ATOM 0 HH21 ARG A 1 7.848 -1.404 -2.218 1.00 0.00 H new ATOM 0 HH22 ARG A 1 6.243 -1.336 -2.951 1.00 0.00 H new ATOM 24 N GLN A 2 10.002 -5.182 4.032 1.00 0.00 N ATOM 25 CA GLN A 2 11.400 -5.124 4.427 1.00 0.00 C ATOM 26 C GLN A 2 12.132 -6.388 3.969 1.00 0.00 C ATOM 27 O GLN A 2 12.841 -7.018 4.753 1.00 0.00 O ATOM 28 CB GLN A 2 11.535 -4.930 5.938 1.00 0.00 C ATOM 29 CG GLN A 2 10.813 -6.041 6.702 1.00 0.00 C ATOM 30 CD GLN A 2 10.865 -5.793 8.211 1.00 0.00 C ATOM 31 OE1 GLN A 2 10.948 -4.670 8.679 1.00 0.00 O ATOM 32 NE2 GLN A 2 10.813 -6.902 8.943 1.00 0.00 N ATOM 0 H GLN A 2 9.727 -6.043 3.559 1.00 0.00 H new ATOM 0 HA GLN A 2 11.860 -4.264 3.941 1.00 0.00 H new ATOM 0 HB2 GLN A 2 12.589 -4.921 6.214 1.00 0.00 H new ATOM 0 HB3 GLN A 2 11.123 -3.962 6.222 1.00 0.00 H new ATOM 0 HG2 GLN A 2 9.775 -6.097 6.375 1.00 0.00 H new ATOM 0 HG3 GLN A 2 11.272 -7.003 6.472 1.00 0.00 H new ATOM 0 HE21 GLN A 2 10.744 -7.812 8.487 1.00 0.00 H new ATOM 0 HE22 GLN A 2 10.842 -6.843 9.961 1.00 0.00 H new ATOM 41 N ILE A 3 11.936 -6.720 2.701 1.00 0.00 N ATOM 42 CA ILE A 3 12.569 -7.897 2.130 1.00 0.00 C ATOM 43 C ILE A 3 13.834 -7.476 1.380 1.00 0.00 C ATOM 44 O ILE A 3 14.504 -8.308 0.769 1.00 0.00 O ATOM 45 CB ILE A 3 11.573 -8.675 1.267 1.00 0.00 C ATOM 46 CG1 ILE A 3 10.138 -8.217 1.538 1.00 0.00 C ATOM 47 CG2 ILE A 3 11.740 -10.183 1.464 1.00 0.00 C ATOM 48 CD1 ILE A 3 9.764 -7.033 0.645 1.00 0.00 C ATOM 0 H ILE A 3 11.348 -6.195 2.053 1.00 0.00 H new ATOM 0 HA ILE A 3 12.878 -8.584 2.918 1.00 0.00 H new ATOM 0 HB ILE A 3 11.787 -8.461 0.220 1.00 0.00 H new ATOM 0 HG12 ILE A 3 9.449 -9.043 1.361 1.00 0.00 H new ATOM 0 HG13 ILE A 3 10.034 -7.934 2.586 1.00 0.00 H new ATOM 0 HG21 ILE A 3 11.021 -10.713 0.840 1.00 0.00 H new ATOM 0 HG22 ILE A 3 12.751 -10.477 1.182 1.00 0.00 H new ATOM 0 HG23 ILE A 3 11.567 -10.435 2.510 1.00 0.00 H new ATOM 0 HD11 ILE A 3 8.740 -6.727 0.857 1.00 0.00 H new ATOM 0 HD12 ILE A 3 10.440 -6.201 0.842 1.00 0.00 H new ATOM 0 HD13 ILE A 3 9.846 -7.327 -0.402 1.00 0.00 H new ATOM 60 N LYS A 4 14.124 -6.185 1.451 1.00 0.00 N ATOM 61 CA LYS A 4 15.297 -5.644 0.786 1.00 0.00 C ATOM 62 C LYS A 4 16.396 -5.396 1.821 1.00 0.00 C ATOM 63 O LYS A 4 17.396 -4.742 1.527 1.00 0.00 O ATOM 64 CB LYS A 4 14.927 -4.401 -0.027 1.00 0.00 C ATOM 65 CG LYS A 4 14.773 -3.179 0.879 1.00 0.00 C ATOM 66 CD LYS A 4 13.418 -2.503 0.663 1.00 0.00 C ATOM 67 CE LYS A 4 13.488 -1.013 1.004 1.00 0.00 C ATOM 68 NZ LYS A 4 13.223 -0.193 -0.199 1.00 0.00 N ATOM 0 H LYS A 4 13.567 -5.498 1.959 1.00 0.00 H new ATOM 0 HA LYS A 4 15.691 -6.362 0.067 1.00 0.00 H new ATOM 0 HB2 LYS A 4 15.696 -4.209 -0.775 1.00 0.00 H new ATOM 0 HB3 LYS A 4 13.996 -4.578 -0.566 1.00 0.00 H new ATOM 0 HG2 LYS A 4 14.871 -3.481 1.922 1.00 0.00 H new ATOM 0 HG3 LYS A 4 15.574 -2.468 0.676 1.00 0.00 H new ATOM 0 HD2 LYS A 4 13.106 -2.628 -0.374 1.00 0.00 H new ATOM 0 HD3 LYS A 4 12.663 -2.987 1.283 1.00 0.00 H new ATOM 0 HE2 LYS A 4 12.760 -0.777 1.780 1.00 0.00 H new ATOM 0 HE3 LYS A 4 14.472 -0.772 1.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 13.407 0.808 0.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 13.846 -0.501 -0.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 12.230 -0.309 -0.486 1.00 0.00 H new ATOM 81 N ILE A 5 16.174 -5.932 3.013 1.00 0.00 N ATOM 82 CA ILE A 5 17.133 -5.777 4.094 1.00 0.00 C ATOM 83 C ILE A 5 18.481 -6.357 3.660 1.00 0.00 C ATOM 84 O ILE A 5 19.307 -5.651 3.082 1.00 0.00 O ATOM 85 CB ILE A 5 16.587 -6.389 5.385 1.00 0.00 C ATOM 86 CG1 ILE A 5 15.290 -5.700 5.813 1.00 0.00 C ATOM 87 CG2 ILE A 5 17.643 -6.363 6.493 1.00 0.00 C ATOM 88 CD1 ILE A 5 14.668 -6.405 7.020 1.00 0.00 C ATOM 0 H ILE A 5 15.344 -6.474 3.254 1.00 0.00 H new ATOM 0 HA ILE A 5 17.295 -4.721 4.312 1.00 0.00 H new ATOM 0 HB ILE A 5 16.347 -7.435 5.193 1.00 0.00 H new ATOM 0 HG12 ILE A 5 15.492 -4.658 6.060 1.00 0.00 H new ATOM 0 HG13 ILE A 5 14.583 -5.700 4.983 1.00 0.00 H new ATOM 0 HG21 ILE A 5 17.230 -6.804 7.400 1.00 0.00 H new ATOM 0 HG22 ILE A 5 18.516 -6.934 6.177 1.00 0.00 H new ATOM 0 HG23 ILE A 5 17.937 -5.332 6.692 1.00 0.00 H new ATOM 0 HD11 ILE A 5 13.747 -5.896 7.304 1.00 0.00 H new ATOM 0 HD12 ILE A 5 14.445 -7.440 6.762 1.00 0.00 H new ATOM 0 HD13 ILE A 5 15.368 -6.382 7.855 1.00 0.00 H new ATOM 100 N TRP A 6 18.662 -7.635 3.955 1.00 0.00 N ATOM 101 CA TRP A 6 19.896 -8.317 3.604 1.00 0.00 C ATOM 102 C TRP A 6 19.909 -8.517 2.087 1.00 0.00 C ATOM 103 O TRP A 6 18.859 -8.687 1.470 1.00 0.00 O ATOM 104 CB TRP A 6 20.039 -9.627 4.381 1.00 0.00 C ATOM 105 CG TRP A 6 19.416 -9.593 5.777 1.00 0.00 C ATOM 106 CD1 TRP A 6 20.038 -9.454 6.956 1.00 0.00 C ATOM 107 CD2 TRP A 6 18.012 -9.708 6.095 1.00 0.00 C ATOM 108 NE1 TRP A 6 19.142 -9.470 8.006 1.00 0.00 N ATOM 109 CE2 TRP A 6 17.872 -9.629 7.466 1.00 0.00 C ATOM 110 CE3 TRP A 6 16.899 -9.871 5.252 1.00 0.00 C ATOM 111 CZ2 TRP A 6 16.633 -9.706 8.115 1.00 0.00 C ATOM 112 CZ3 TRP A 6 15.669 -9.946 5.917 1.00 0.00 C ATOM 113 CH2 TRP A 6 15.511 -9.869 7.295 1.00 0.00 C ATOM 0 H TRP A 6 17.974 -8.217 4.434 1.00 0.00 H new ATOM 0 HA TRP A 6 20.762 -7.717 3.884 1.00 0.00 H new ATOM 0 HB2 TRP A 6 19.576 -10.430 3.807 1.00 0.00 H new ATOM 0 HB3 TRP A 6 21.098 -9.870 4.473 1.00 0.00 H new ATOM 0 HD1 TRP A 6 21.106 -9.343 7.070 1.00 0.00 H new ATOM 0 HE1 TRP A 6 19.370 -9.381 8.996 1.00 0.00 H new ATOM 0 HE3 TRP A 6 16.986 -9.933 4.177 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 16.548 -9.643 9.190 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 14.781 -10.073 5.316 1.00 0.00 H new ATOM 0 HH2 TRP A 6 14.526 -9.935 7.732 1.00 0.00 H new ATOM 124 N PHE A 7 21.111 -8.489 1.529 1.00 0.00 N ATOM 125 CA PHE A 7 21.275 -8.666 0.096 1.00 0.00 C ATOM 126 C PHE A 7 20.872 -7.401 -0.662 1.00 0.00 C ATOM 127 O PHE A 7 21.036 -7.322 -1.878 1.00 0.00 O ATOM 128 CB PHE A 7 20.353 -9.813 -0.321 1.00 0.00 C ATOM 129 CG PHE A 7 20.990 -10.798 -1.305 1.00 0.00 C ATOM 130 CD1 PHE A 7 21.041 -10.499 -2.630 1.00 0.00 C ATOM 131 CD2 PHE A 7 21.504 -11.973 -0.852 1.00 0.00 C ATOM 132 CE1 PHE A 7 21.632 -11.412 -3.542 1.00 0.00 C ATOM 133 CE2 PHE A 7 22.095 -12.887 -1.764 1.00 0.00 C ATOM 134 CZ PHE A 7 22.147 -12.587 -3.090 1.00 0.00 C ATOM 0 H PHE A 7 21.980 -8.346 2.043 1.00 0.00 H new ATOM 0 HA PHE A 7 22.319 -8.878 -0.136 1.00 0.00 H new ATOM 0 HB2 PHE A 7 20.041 -10.357 0.571 1.00 0.00 H new ATOM 0 HB3 PHE A 7 19.452 -9.396 -0.772 1.00 0.00 H new ATOM 0 HD1 PHE A 7 20.632 -9.566 -2.989 1.00 0.00 H new ATOM 0 HD2 PHE A 7 21.463 -12.211 0.201 1.00 0.00 H new ATOM 0 HE1 PHE A 7 21.673 -11.174 -4.595 1.00 0.00 H new ATOM 0 HE2 PHE A 7 22.503 -13.820 -1.405 1.00 0.00 H new ATOM 0 HZ PHE A 7 22.597 -13.282 -3.784 1.00 0.00 H new ATOM 144 N GLN A 8 20.351 -6.440 0.088 1.00 0.00 N ATOM 145 CA GLN A 8 19.923 -5.181 -0.497 1.00 0.00 C ATOM 146 C GLN A 8 20.272 -4.018 0.432 1.00 0.00 C ATOM 147 O GLN A 8 19.791 -2.901 0.242 1.00 0.00 O ATOM 148 CB GLN A 8 18.425 -5.205 -0.810 1.00 0.00 C ATOM 149 CG GLN A 8 18.179 -5.477 -2.295 1.00 0.00 C ATOM 150 CD GLN A 8 16.682 -5.494 -2.609 1.00 0.00 C ATOM 151 OE1 GLN A 8 16.078 -4.485 -2.936 1.00 0.00 O ATOM 152 NE2 GLN A 8 16.117 -6.693 -2.492 1.00 0.00 N ATOM 0 H GLN A 8 20.216 -6.509 1.097 1.00 0.00 H new ATOM 0 HA GLN A 8 20.455 -5.039 -1.438 1.00 0.00 H new ATOM 0 HB2 GLN A 8 17.937 -5.973 -0.210 1.00 0.00 H new ATOM 0 HB3 GLN A 8 17.977 -4.251 -0.532 1.00 0.00 H new ATOM 0 HG2 GLN A 8 18.671 -4.712 -2.895 1.00 0.00 H new ATOM 0 HG3 GLN A 8 18.623 -6.433 -2.572 1.00 0.00 H new ATOM 0 HE21 GLN A 8 16.680 -7.497 -2.214 1.00 0.00 H new ATOM 0 HE22 GLN A 8 15.121 -6.808 -2.680 1.00 0.00 H new ATOM 161 N ASN A 9 21.104 -4.318 1.418 1.00 0.00 N ATOM 162 CA ASN A 9 21.522 -3.311 2.377 1.00 0.00 C ATOM 163 C ASN A 9 22.864 -2.722 1.939 1.00 0.00 C ATOM 164 O ASN A 9 22.974 -1.518 1.710 1.00 0.00 O ATOM 165 CB ASN A 9 21.704 -3.917 3.769 1.00 0.00 C ATOM 166 CG ASN A 9 20.956 -3.102 4.826 1.00 0.00 C ATOM 167 OD1 ASN A 9 21.525 -2.610 5.786 1.00 0.00 O ATOM 168 ND2 ASN A 9 19.651 -2.987 4.595 1.00 0.00 N ATOM 0 H ASN A 9 21.500 -5.245 1.573 1.00 0.00 H new ATOM 0 HA ASN A 9 20.750 -2.543 2.417 1.00 0.00 H new ATOM 0 HB2 ASN A 9 21.340 -4.944 3.772 1.00 0.00 H new ATOM 0 HB3 ASN A 9 22.765 -3.954 4.017 1.00 0.00 H new ATOM 0 HD21 ASN A 9 19.063 -2.461 5.242 1.00 0.00 H new ATOM 0 HD22 ASN A 9 19.238 -3.424 3.771 1.00 0.00 H new ATOM 175 N ARG A 10 23.854 -3.598 1.835 1.00 0.00 N ATOM 176 CA ARG A 10 25.184 -3.179 1.430 1.00 0.00 C ATOM 177 C ARG A 10 25.632 -3.960 0.192 1.00 0.00 C ATOM 178 O ARG A 10 26.710 -3.714 -0.347 1.00 0.00 O ATOM 179 CB ARG A 10 26.198 -3.396 2.555 1.00 0.00 C ATOM 180 CG ARG A 10 25.705 -4.460 3.539 1.00 0.00 C ATOM 181 CD ARG A 10 25.615 -5.831 2.864 1.00 0.00 C ATOM 182 NE ARG A 10 24.318 -6.468 3.184 1.00 0.00 N ATOM 183 CZ ARG A 10 24.117 -7.802 3.211 1.00 0.00 C ATOM 184 NH1 ARG A 10 25.129 -8.654 2.937 1.00 0.00 N ATOM 185 NH2 ARG A 10 22.916 -8.262 3.509 1.00 0.00 N ATOM 0 H ARG A 10 23.760 -4.596 2.024 1.00 0.00 H new ATOM 0 HA ARG A 10 25.139 -2.115 1.198 1.00 0.00 H new ATOM 0 HB2 ARG A 10 27.155 -3.701 2.133 1.00 0.00 H new ATOM 0 HB3 ARG A 10 26.367 -2.458 3.083 1.00 0.00 H new ATOM 0 HG2 ARG A 10 26.382 -4.514 4.391 1.00 0.00 H new ATOM 0 HG3 ARG A 10 24.727 -4.177 3.927 1.00 0.00 H new ATOM 0 HD2 ARG A 10 25.719 -5.722 1.785 1.00 0.00 H new ATOM 0 HD3 ARG A 10 26.434 -6.466 3.201 1.00 0.00 H new ATOM 0 HE ARG A 10 23.527 -5.861 3.397 1.00 0.00 H new ATOM 0 HH11 ARG A 10 26.054 -8.290 2.707 1.00 0.00 H new ATOM 0 HH12 ARG A 10 24.968 -9.661 2.960 1.00 0.00 H new ATOM 0 HH21 ARG A 10 22.157 -7.612 3.714 1.00 0.00 H new ATOM 0 HH22 ARG A 10 22.747 -9.268 3.534 1.00 0.00 H new ATOM 198 N ARG A 11 24.780 -4.888 -0.223 1.00 0.00 N ATOM 199 CA ARG A 11 25.074 -5.707 -1.386 1.00 0.00 C ATOM 200 C ARG A 11 24.597 -5.009 -2.661 1.00 0.00 C ATOM 201 O ARG A 11 23.408 -4.737 -2.817 1.00 0.00 O ATOM 202 CB ARG A 11 24.400 -7.076 -1.280 1.00 0.00 C ATOM 203 CG ARG A 11 24.721 -7.941 -2.500 1.00 0.00 C ATOM 204 CD ARG A 11 25.857 -8.920 -2.195 1.00 0.00 C ATOM 205 NE ARG A 11 27.160 -8.218 -2.256 1.00 0.00 N ATOM 206 CZ ARG A 11 28.356 -8.832 -2.139 1.00 0.00 C ATOM 207 NH1 ARG A 11 28.425 -10.168 -1.952 1.00 0.00 N ATOM 208 NH2 ARG A 11 29.457 -8.108 -2.208 1.00 0.00 N ATOM 0 H ARG A 11 23.887 -5.090 0.226 1.00 0.00 H new ATOM 0 HA ARG A 11 26.154 -5.849 -1.427 1.00 0.00 H new ATOM 0 HB2 ARG A 11 24.735 -7.581 -0.374 1.00 0.00 H new ATOM 0 HB3 ARG A 11 23.321 -6.948 -1.194 1.00 0.00 H new ATOM 0 HG2 ARG A 11 23.831 -8.494 -2.803 1.00 0.00 H new ATOM 0 HG3 ARG A 11 25.001 -7.304 -3.339 1.00 0.00 H new ATOM 0 HD2 ARG A 11 25.716 -9.357 -1.207 1.00 0.00 H new ATOM 0 HD3 ARG A 11 25.843 -9.741 -2.912 1.00 0.00 H new ATOM 0 HE ARG A 11 27.153 -7.208 -2.395 1.00 0.00 H new ATOM 0 HH11 ARG A 11 27.569 -10.720 -1.898 1.00 0.00 H new ATOM 0 HH12 ARG A 11 29.333 -10.625 -1.865 1.00 0.00 H new ATOM 0 HH21 ARG A 11 29.396 -7.099 -2.348 1.00 0.00 H new ATOM 0 HH22 ARG A 11 30.369 -8.557 -2.121 1.00 0.00 H new ATOM 221 N MET A 12 25.551 -4.737 -3.540 1.00 0.00 N ATOM 222 CA MET A 12 25.243 -4.076 -4.797 1.00 0.00 C ATOM 223 C MET A 12 25.141 -2.560 -4.608 1.00 0.00 C ATOM 224 O MET A 12 24.876 -1.829 -5.562 1.00 0.00 O ATOM 225 CB MET A 12 23.919 -4.611 -5.346 1.00 0.00 C ATOM 226 CG MET A 12 23.879 -4.515 -6.872 1.00 0.00 C ATOM 227 SD MET A 12 22.247 -4.034 -7.411 1.00 0.00 S ATOM 228 CE MET A 12 22.572 -3.713 -9.137 1.00 0.00 C ATOM 0 H MET A 12 26.537 -4.962 -3.407 1.00 0.00 H new ATOM 0 HA MET A 12 26.049 -4.284 -5.501 1.00 0.00 H new ATOM 0 HB2 MET A 12 23.787 -5.649 -5.040 1.00 0.00 H new ATOM 0 HB3 MET A 12 23.090 -4.045 -4.921 1.00 0.00 H new ATOM 0 HG2 MET A 12 24.614 -3.788 -7.218 1.00 0.00 H new ATOM 0 HG3 MET A 12 24.148 -5.475 -7.312 1.00 0.00 H new ATOM 0 HE1 MET A 12 21.651 -3.399 -9.628 1.00 0.00 H new ATOM 0 HE2 MET A 12 23.318 -2.923 -9.226 1.00 0.00 H new ATOM 0 HE3 MET A 12 22.945 -4.620 -9.612 1.00 0.00 H new ATOM 238 N LYS A 13 25.357 -2.135 -3.373 1.00 0.00 N ATOM 239 CA LYS A 13 25.293 -0.720 -3.047 1.00 0.00 C ATOM 240 C LYS A 13 26.675 -0.241 -2.600 1.00 0.00 C ATOM 241 O LYS A 13 26.995 0.941 -2.721 1.00 0.00 O ATOM 242 CB LYS A 13 24.189 -0.456 -2.020 1.00 0.00 C ATOM 243 CG LYS A 13 22.813 -0.433 -2.688 1.00 0.00 C ATOM 244 CD LYS A 13 22.134 -1.800 -2.590 1.00 0.00 C ATOM 245 CE LYS A 13 21.465 -2.176 -3.915 1.00 0.00 C ATOM 246 NZ LYS A 13 20.393 -1.210 -4.246 1.00 0.00 N ATOM 0 H LYS A 13 25.577 -2.745 -2.585 1.00 0.00 H new ATOM 0 HA LYS A 13 25.023 -0.138 -3.928 1.00 0.00 H new ATOM 0 HB2 LYS A 13 24.211 -1.228 -1.251 1.00 0.00 H new ATOM 0 HB3 LYS A 13 24.371 0.496 -1.522 1.00 0.00 H new ATOM 0 HG2 LYS A 13 22.187 0.323 -2.214 1.00 0.00 H new ATOM 0 HG3 LYS A 13 22.918 -0.149 -3.735 1.00 0.00 H new ATOM 0 HD2 LYS A 13 22.871 -2.558 -2.322 1.00 0.00 H new ATOM 0 HD3 LYS A 13 21.389 -1.784 -1.794 1.00 0.00 H new ATOM 0 HE2 LYS A 13 22.208 -2.192 -4.713 1.00 0.00 H new ATOM 0 HE3 LYS A 13 21.049 -3.181 -3.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 19.872 -1.543 -5.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 19.740 -1.127 -3.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 20.813 -0.280 -4.448 1.00 0.00 H new ATOM 259 N TRP A 14 27.458 -1.182 -2.094 1.00 0.00 N ATOM 260 CA TRP A 14 28.798 -0.870 -1.629 1.00 0.00 C ATOM 261 C TRP A 14 28.734 0.438 -0.839 1.00 0.00 C ATOM 262 O TRP A 14 29.723 1.161 -0.747 1.00 0.00 O ATOM 263 CB TRP A 14 29.785 -0.815 -2.798 1.00 0.00 C ATOM 264 CG TRP A 14 29.506 -1.840 -3.898 1.00 0.00 C ATOM 265 CD1 TRP A 14 29.525 -1.653 -5.224 1.00 0.00 C ATOM 266 CD2 TRP A 14 29.163 -3.230 -3.711 1.00 0.00 C ATOM 267 NE1 TRP A 14 29.220 -2.815 -5.904 1.00 0.00 N ATOM 268 CE2 TRP A 14 28.993 -3.804 -4.954 1.00 0.00 C ATOM 269 CE3 TRP A 14 29.001 -3.976 -2.531 1.00 0.00 C ATOM 270 CZ2 TRP A 14 28.653 -5.150 -5.137 1.00 0.00 C ATOM 271 CZ3 TRP A 14 28.662 -5.320 -2.730 1.00 0.00 C ATOM 272 CH2 TRP A 14 28.488 -5.913 -3.974 1.00 0.00 C ATOM 0 H TRP A 14 27.190 -2.161 -1.996 1.00 0.00 H new ATOM 0 HA TRP A 14 29.169 -1.655 -0.970 1.00 0.00 H new ATOM 0 HB2 TRP A 14 29.762 0.184 -3.233 1.00 0.00 H new ATOM 0 HB3 TRP A 14 30.794 -0.973 -2.416 1.00 0.00 H new ATOM 0 HD1 TRP A 14 29.751 -0.711 -5.702 1.00 0.00 H new ATOM 0 HE1 TRP A 14 29.170 -2.927 -6.917 1.00 0.00 H new ATOM 0 HE3 TRP A 14 29.128 -3.547 -1.548 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 28.525 -5.576 -6.121 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 28.526 -5.939 -1.855 1.00 0.00 H new ATOM 0 HH2 TRP A 14 28.226 -6.958 -4.044 1.00 0.00 H new ATOM 283 N LYS A 15 27.557 0.701 -0.288 1.00 0.00 N ATOM 284 CA LYS A 15 27.350 1.909 0.491 1.00 0.00 C ATOM 285 C LYS A 15 28.002 3.093 -0.226 1.00 0.00 C ATOM 286 O LYS A 15 29.195 3.341 -0.062 1.00 0.00 O ATOM 287 CB LYS A 15 27.843 1.712 1.926 1.00 0.00 C ATOM 288 CG LYS A 15 29.257 1.129 1.945 1.00 0.00 C ATOM 289 CD LYS A 15 29.785 1.017 3.377 1.00 0.00 C ATOM 290 CE LYS A 15 31.230 0.513 3.390 1.00 0.00 C ATOM 291 NZ LYS A 15 31.612 0.072 4.750 1.00 0.00 N ATOM 0 H LYS A 15 26.738 0.098 -0.366 1.00 0.00 H new ATOM 0 HA LYS A 15 26.286 2.132 0.571 1.00 0.00 H new ATOM 0 HB2 LYS A 15 27.832 2.667 2.452 1.00 0.00 H new ATOM 0 HB3 LYS A 15 27.164 1.046 2.459 1.00 0.00 H new ATOM 0 HG2 LYS A 15 29.255 0.145 1.476 1.00 0.00 H new ATOM 0 HG3 LYS A 15 29.923 1.761 1.357 1.00 0.00 H new ATOM 0 HD2 LYS A 15 29.731 1.990 3.866 1.00 0.00 H new ATOM 0 HD3 LYS A 15 29.154 0.337 3.949 1.00 0.00 H new ATOM 0 HE2 LYS A 15 31.339 -0.314 2.689 1.00 0.00 H new ATOM 0 HE3 LYS A 15 31.901 1.305 3.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 32.595 -0.267 4.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 31.527 0.871 5.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 30.983 -0.698 5.055 1.00 0.00 H new ATOM 304 N LYS A 16 27.190 3.791 -1.006 1.00 0.00 N ATOM 305 CA LYS A 16 27.674 4.942 -1.749 1.00 0.00 C ATOM 306 C LYS A 16 26.579 5.424 -2.704 1.00 0.00 C ATOM 307 O LYS A 16 26.481 6.616 -2.990 1.00 0.00 O ATOM 308 CB LYS A 16 28.996 4.614 -2.446 1.00 0.00 C ATOM 309 CG LYS A 16 30.107 5.560 -1.988 1.00 0.00 C ATOM 310 CD LYS A 16 31.068 4.856 -1.028 1.00 0.00 C ATOM 311 CE LYS A 16 32.485 5.415 -1.161 1.00 0.00 C ATOM 312 NZ LYS A 16 33.137 4.889 -2.381 1.00 0.00 N ATOM 0 H LYS A 16 26.201 3.582 -1.140 1.00 0.00 H new ATOM 0 HA LYS A 16 27.894 5.767 -1.071 1.00 0.00 H new ATOM 0 HB2 LYS A 16 29.279 3.584 -2.230 1.00 0.00 H new ATOM 0 HB3 LYS A 16 28.871 4.691 -3.526 1.00 0.00 H new ATOM 0 HG2 LYS A 16 30.657 5.927 -2.855 1.00 0.00 H new ATOM 0 HG3 LYS A 16 29.669 6.429 -1.497 1.00 0.00 H new ATOM 0 HD2 LYS A 16 30.719 4.980 -0.003 1.00 0.00 H new ATOM 0 HD3 LYS A 16 31.075 3.786 -1.235 1.00 0.00 H new ATOM 0 HE2 LYS A 16 32.451 6.504 -1.200 1.00 0.00 H new ATOM 0 HE3 LYS A 16 33.072 5.146 -0.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 34.150 5.124 -2.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 33.022 3.856 -2.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 32.698 5.317 -3.221 1.00 0.00 H new ATOM 325 N ARG A 17 25.784 4.472 -3.170 1.00 0.00 N ATOM 326 CA ARG A 17 24.701 4.784 -4.087 1.00 0.00 C ATOM 327 C ARG A 17 23.357 4.738 -3.356 1.00 0.00 C ATOM 328 O ARG A 17 22.403 5.400 -3.761 1.00 0.00 O ATOM 329 CB ARG A 17 24.671 3.801 -5.259 1.00 0.00 C ATOM 330 CG ARG A 17 24.519 2.362 -4.764 1.00 0.00 C ATOM 331 CD ARG A 17 24.003 1.450 -5.879 1.00 0.00 C ATOM 332 NE ARG A 17 25.108 0.621 -6.408 1.00 0.00 N ATOM 333 CZ ARG A 17 26.006 1.050 -7.321 1.00 0.00 C ATOM 334 NH1 ARG A 17 25.935 2.304 -7.815 1.00 0.00 N ATOM 335 NH2 ARG A 17 26.953 0.224 -7.723 1.00 0.00 N ATOM 0 H ARG A 17 25.868 3.484 -2.930 1.00 0.00 H new ATOM 0 HA ARG A 17 24.873 5.788 -4.475 1.00 0.00 H new ATOM 0 HB2 ARG A 17 23.845 4.049 -5.925 1.00 0.00 H new ATOM 0 HB3 ARG A 17 25.588 3.894 -5.840 1.00 0.00 H new ATOM 0 HG2 ARG A 17 25.480 1.994 -4.404 1.00 0.00 H new ATOM 0 HG3 ARG A 17 23.831 2.335 -3.919 1.00 0.00 H new ATOM 0 HD2 ARG A 17 23.208 0.810 -5.497 1.00 0.00 H new ATOM 0 HD3 ARG A 17 23.572 2.050 -6.680 1.00 0.00 H new ATOM 0 HE ARG A 17 25.197 -0.334 -6.062 1.00 0.00 H new ATOM 0 HH11 ARG A 17 25.199 2.936 -7.499 1.00 0.00 H new ATOM 0 HH12 ARG A 17 26.617 2.620 -8.504 1.00 0.00 H new ATOM 0 HH21 ARG A 17 26.999 -0.722 -7.345 1.00 0.00 H new ATOM 0 HH22 ARG A 17 27.639 0.532 -8.412 1.00 0.00 H new ATOM 348 N VAL A 18 23.327 3.949 -2.292 1.00 0.00 N ATOM 349 CA VAL A 18 22.115 3.807 -1.501 1.00 0.00 C ATOM 350 C VAL A 18 21.522 5.191 -1.232 1.00 0.00 C ATOM 351 O VAL A 18 20.351 5.435 -1.518 1.00 0.00 O ATOM 352 CB VAL A 18 22.416 3.026 -0.220 1.00 0.00 C ATOM 353 CG1 VAL A 18 23.505 3.718 0.602 1.00 0.00 C ATOM 354 CG2 VAL A 18 21.147 2.825 0.610 1.00 0.00 C ATOM 0 H VAL A 18 24.121 3.402 -1.959 1.00 0.00 H new ATOM 0 HA VAL A 18 21.366 3.234 -2.048 1.00 0.00 H new ATOM 0 HB VAL A 18 22.788 2.043 -0.507 1.00 0.00 H new ATOM 0 HG11 VAL A 18 23.699 3.142 1.507 1.00 0.00 H new ATOM 0 HG12 VAL A 18 24.419 3.786 0.012 1.00 0.00 H new ATOM 0 HG13 VAL A 18 23.174 4.720 0.874 1.00 0.00 H new ATOM 0 HG21 VAL A 18 21.389 2.267 1.515 1.00 0.00 H new ATOM 0 HG22 VAL A 18 20.733 3.796 0.882 1.00 0.00 H new ATOM 0 HG23 VAL A 18 20.414 2.268 0.026 1.00 0.00 H new ATOM 364 N PHE A 19 22.359 6.061 -0.685 1.00 0.00 N ATOM 365 CA PHE A 19 21.932 7.415 -0.373 1.00 0.00 C ATOM 366 C PHE A 19 21.225 8.056 -1.570 1.00 0.00 C ATOM 367 O PHE A 19 20.458 9.003 -1.407 1.00 0.00 O ATOM 368 CB PHE A 19 23.193 8.219 -0.050 1.00 0.00 C ATOM 369 CG PHE A 19 24.134 7.528 0.940 1.00 0.00 C ATOM 370 CD1 PHE A 19 23.881 7.590 2.274 1.00 0.00 C ATOM 371 CD2 PHE A 19 25.223 6.854 0.484 1.00 0.00 C ATOM 372 CE1 PHE A 19 24.755 6.950 3.193 1.00 0.00 C ATOM 373 CE2 PHE A 19 26.096 6.213 1.402 1.00 0.00 C ATOM 374 CZ PHE A 19 25.844 6.275 2.737 1.00 0.00 C ATOM 0 H PHE A 19 23.330 5.855 -0.450 1.00 0.00 H new ATOM 0 HA PHE A 19 21.233 7.401 0.463 1.00 0.00 H new ATOM 0 HB2 PHE A 19 23.735 8.413 -0.976 1.00 0.00 H new ATOM 0 HB3 PHE A 19 22.900 9.187 0.357 1.00 0.00 H new ATOM 0 HD1 PHE A 19 23.016 8.126 2.635 1.00 0.00 H new ATOM 0 HD2 PHE A 19 25.424 6.806 -0.576 1.00 0.00 H new ATOM 0 HE1 PHE A 19 24.555 6.999 4.253 1.00 0.00 H new ATOM 0 HE2 PHE A 19 26.960 5.676 1.040 1.00 0.00 H new ATOM 0 HZ PHE A 19 26.509 5.788 3.435 1.00 0.00 H new ATOM 384 N ASN A 20 21.510 7.513 -2.744 1.00 0.00 N ATOM 385 CA ASN A 20 20.911 8.020 -3.967 1.00 0.00 C ATOM 386 C ASN A 20 19.451 7.568 -4.041 1.00 0.00 C ATOM 387 O ASN A 20 18.548 8.394 -4.173 1.00 0.00 O ATOM 388 CB ASN A 20 21.636 7.478 -5.201 1.00 0.00 C ATOM 389 CG ASN A 20 21.534 8.458 -6.371 1.00 0.00 C ATOM 390 OD1 ASN A 20 20.849 9.466 -6.313 1.00 0.00 O ATOM 391 ND2 ASN A 20 22.251 8.107 -7.435 1.00 0.00 N ATOM 0 H ASN A 20 22.147 6.727 -2.875 1.00 0.00 H new ATOM 0 HA ASN A 20 20.985 9.107 -3.953 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.684 7.299 -4.962 1.00 0.00 H new ATOM 0 HB3 ASN A 20 21.206 6.518 -5.487 1.00 0.00 H new ATOM 0 HD21 ASN A 20 22.249 8.695 -8.268 1.00 0.00 H new ATOM 0 HD22 ASN A 20 22.803 7.250 -7.418 1.00 0.00 H new ATOM 398 N ASP A 21 19.264 6.259 -3.951 1.00 0.00 N ATOM 399 CA ASP A 21 17.929 5.689 -4.005 1.00 0.00 C ATOM 400 C ASP A 21 17.027 6.416 -3.007 1.00 0.00 C ATOM 401 O ASP A 21 16.021 7.011 -3.392 1.00 0.00 O ATOM 402 CB ASP A 21 17.949 4.205 -3.632 1.00 0.00 C ATOM 403 CG ASP A 21 18.850 3.330 -4.506 1.00 0.00 C ATOM 404 OD1 ASP A 21 19.774 2.670 -4.011 1.00 0.00 O ATOM 405 OD2 ASP A 21 18.567 3.343 -5.765 1.00 0.00 O ATOM 0 H ASP A 21 20.015 5.577 -3.841 1.00 0.00 H new ATOM 0 HA ASP A 21 17.556 5.800 -5.023 1.00 0.00 H new ATOM 0 HB2 ASP A 21 18.272 4.111 -2.595 1.00 0.00 H new ATOM 0 HB3 ASP A 21 16.931 3.819 -3.685 1.00 0.00 H new ATOM 411 N ALA A 22 17.420 6.344 -1.743 1.00 0.00 N ATOM 412 CA ALA A 22 16.658 6.989 -0.687 1.00 0.00 C ATOM 413 C ALA A 22 16.510 8.478 -1.006 1.00 0.00 C ATOM 414 O ALA A 22 15.636 9.149 -0.460 1.00 0.00 O ATOM 415 CB ALA A 22 17.346 6.746 0.659 1.00 0.00 C ATOM 0 H ALA A 22 18.255 5.850 -1.427 1.00 0.00 H new ATOM 0 HA ALA A 22 15.656 6.565 -0.623 1.00 0.00 H new ATOM 0 HB1 ALA A 22 16.775 7.229 1.452 1.00 0.00 H new ATOM 0 HB2 ALA A 22 17.400 5.675 0.852 1.00 0.00 H new ATOM 0 HB3 ALA A 22 18.354 7.161 0.633 1.00 0.00 H new ATOM 421 N ARG A 23 17.379 8.951 -1.888 1.00 0.00 N ATOM 422 CA ARG A 23 17.356 10.348 -2.285 1.00 0.00 C ATOM 423 C ARG A 23 16.482 10.531 -3.527 1.00 0.00 C ATOM 424 O ARG A 23 16.858 11.246 -4.455 1.00 0.00 O ATOM 425 CB ARG A 23 18.766 10.860 -2.583 1.00 0.00 C ATOM 426 CG ARG A 23 19.432 11.401 -1.316 1.00 0.00 C ATOM 427 CD ARG A 23 18.824 12.745 -0.909 1.00 0.00 C ATOM 428 NE ARG A 23 19.842 13.576 -0.228 1.00 0.00 N ATOM 429 CZ ARG A 23 20.147 13.475 1.082 1.00 0.00 C ATOM 430 NH1 ARG A 23 19.514 12.578 1.866 1.00 0.00 N ATOM 431 NH2 ARG A 23 21.074 14.269 1.586 1.00 0.00 N ATOM 0 H ARG A 23 18.103 8.391 -2.338 1.00 0.00 H new ATOM 0 HA ARG A 23 16.942 10.922 -1.456 1.00 0.00 H new ATOM 0 HB2 ARG A 23 19.369 10.053 -2.999 1.00 0.00 H new ATOM 0 HB3 ARG A 23 18.720 11.645 -3.338 1.00 0.00 H new ATOM 0 HG2 ARG A 23 19.314 10.683 -0.504 1.00 0.00 H new ATOM 0 HG3 ARG A 23 20.502 11.518 -1.485 1.00 0.00 H new ATOM 0 HD2 ARG A 23 18.448 13.265 -1.790 1.00 0.00 H new ATOM 0 HD3 ARG A 23 17.973 12.583 -0.247 1.00 0.00 H new ATOM 0 HE ARG A 23 20.344 14.268 -0.784 1.00 0.00 H new ATOM 0 HH11 ARG A 23 18.798 11.969 1.469 1.00 0.00 H new ATOM 0 HH12 ARG A 23 19.751 12.509 2.856 1.00 0.00 H new ATOM 0 HH21 ARG A 23 21.547 14.945 0.987 1.00 0.00 H new ATOM 0 HH22 ARG A 23 21.317 14.206 2.575 1.00 0.00 H new ATOM 444 N ASP A 24 15.330 9.875 -3.504 1.00 0.00 N ATOM 445 CA ASP A 24 14.400 9.957 -4.617 1.00 0.00 C ATOM 446 C ASP A 24 13.088 10.576 -4.134 1.00 0.00 C ATOM 447 O ASP A 24 12.831 11.756 -4.369 1.00 0.00 O ATOM 448 CB ASP A 24 14.088 8.569 -5.178 1.00 0.00 C ATOM 449 CG ASP A 24 14.945 8.148 -6.375 1.00 0.00 C ATOM 450 OD1 ASP A 24 15.933 7.414 -6.227 1.00 0.00 O ATOM 451 OD2 ASP A 24 14.555 8.613 -7.514 1.00 0.00 O ATOM 0 H ASP A 24 15.020 9.285 -2.732 1.00 0.00 H new ATOM 0 HA ASP A 24 14.859 10.566 -5.396 1.00 0.00 H new ATOM 0 HB2 ASP A 24 14.216 7.835 -4.383 1.00 0.00 H new ATOM 0 HB3 ASP A 24 13.039 8.540 -5.473 1.00 0.00 H new ATOM 457 N ILE A 25 12.292 9.754 -3.467 1.00 0.00 N ATOM 458 CA ILE A 25 11.012 10.206 -2.949 1.00 0.00 C ATOM 459 C ILE A 25 10.531 9.234 -1.869 1.00 0.00 C ATOM 460 O ILE A 25 10.132 9.654 -0.785 1.00 0.00 O ATOM 461 CB ILE A 25 10.011 10.402 -4.089 1.00 0.00 C ATOM 462 CG1 ILE A 25 10.300 11.694 -4.856 1.00 0.00 C ATOM 463 CG2 ILE A 25 8.573 10.354 -3.570 1.00 0.00 C ATOM 464 CD1 ILE A 25 11.087 11.406 -6.137 1.00 0.00 C ATOM 0 H ILE A 25 12.509 8.776 -3.273 1.00 0.00 H new ATOM 0 HA ILE A 25 11.117 11.183 -2.476 1.00 0.00 H new ATOM 0 HB ILE A 25 10.128 9.577 -4.792 1.00 0.00 H new ATOM 0 HG12 ILE A 25 9.362 12.191 -5.105 1.00 0.00 H new ATOM 0 HG13 ILE A 25 10.865 12.378 -4.223 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.882 10.496 -4.401 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.387 9.386 -3.104 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.425 11.145 -2.835 1.00 0.00 H new ATOM 0 HD11 ILE A 25 11.279 12.341 -6.664 1.00 0.00 H new ATOM 0 HD12 ILE A 25 12.035 10.931 -5.883 1.00 0.00 H new ATOM 0 HD13 ILE A 25 10.508 10.741 -6.778 1.00 0.00 H new ATOM 476 N ILE A 26 10.586 7.953 -2.204 1.00 0.00 N ATOM 477 CA ILE A 26 10.161 6.918 -1.277 1.00 0.00 C ATOM 478 C ILE A 26 11.254 5.852 -1.175 1.00 0.00 C ATOM 479 O ILE A 26 11.019 4.767 -0.645 1.00 0.00 O ATOM 480 CB ILE A 26 8.795 6.363 -1.683 1.00 0.00 C ATOM 481 CG1 ILE A 26 8.025 7.371 -2.537 1.00 0.00 C ATOM 482 CG2 ILE A 26 7.995 5.921 -0.456 1.00 0.00 C ATOM 483 CD1 ILE A 26 7.352 8.431 -1.662 1.00 0.00 C ATOM 0 H ILE A 26 10.918 7.608 -3.105 1.00 0.00 H new ATOM 0 HA ILE A 26 10.025 7.333 -0.278 1.00 0.00 H new ATOM 0 HB ILE A 26 8.956 5.477 -2.298 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.705 7.853 -3.239 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.272 6.851 -3.129 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.028 5.531 -0.773 1.00 0.00 H new ATOM 0 HG22 ILE A 26 8.544 5.143 0.075 1.00 0.00 H new ATOM 0 HG23 ILE A 26 7.842 6.774 0.205 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.811 9.135 -2.294 1.00 0.00 H new ATOM 0 HD12 ILE A 26 6.654 7.948 -0.978 1.00 0.00 H new ATOM 0 HD13 ILE A 26 8.110 8.966 -1.090 1.00 0.00 H new ATOM 495 N GLN A 27 12.425 6.197 -1.691 1.00 0.00 N ATOM 496 CA GLN A 27 13.553 5.283 -1.665 1.00 0.00 C ATOM 497 C GLN A 27 13.222 4.008 -2.443 1.00 0.00 C ATOM 498 O GLN A 27 13.936 3.011 -2.341 1.00 0.00 O ATOM 499 CB GLN A 27 13.962 4.958 -0.227 1.00 0.00 C ATOM 500 CG GLN A 27 15.253 4.137 -0.195 1.00 0.00 C ATOM 501 CD GLN A 27 15.893 4.175 1.193 1.00 0.00 C ATOM 502 OE1 GLN A 27 17.103 4.162 1.347 1.00 0.00 O ATOM 503 NE2 GLN A 27 15.017 4.224 2.191 1.00 0.00 N ATOM 0 H GLN A 27 12.616 7.098 -2.130 1.00 0.00 H new ATOM 0 HA GLN A 27 14.401 5.769 -2.148 1.00 0.00 H new ATOM 0 HB2 GLN A 27 14.101 5.883 0.333 1.00 0.00 H new ATOM 0 HB3 GLN A 27 13.163 4.404 0.266 1.00 0.00 H new ATOM 0 HG2 GLN A 27 15.039 3.105 -0.472 1.00 0.00 H new ATOM 0 HG3 GLN A 27 15.954 4.526 -0.933 1.00 0.00 H new ATOM 0 HE21 GLN A 27 14.017 4.232 1.992 1.00 0.00 H new ATOM 0 HE22 GLN A 27 15.345 4.253 3.156 1.00 0.00 H new ATOM 512 N ARG A 28 12.138 4.081 -3.202 1.00 0.00 N ATOM 513 CA ARG A 28 11.704 2.944 -3.997 1.00 0.00 C ATOM 514 C ARG A 28 10.303 3.195 -4.560 1.00 0.00 C ATOM 515 O ARG A 28 10.142 3.410 -5.760 1.00 0.00 O ATOM 516 CB ARG A 28 11.688 1.663 -3.162 1.00 0.00 C ATOM 517 CG ARG A 28 10.427 0.842 -3.441 1.00 0.00 C ATOM 518 CD ARG A 28 10.681 -0.650 -3.209 1.00 0.00 C ATOM 519 NE ARG A 28 9.451 -1.422 -3.492 1.00 0.00 N ATOM 520 CZ ARG A 28 9.115 -1.889 -4.714 1.00 0.00 C ATOM 521 NH1 ARG A 28 9.916 -1.664 -5.778 1.00 0.00 N ATOM 522 NH2 ARG A 28 7.992 -2.568 -4.853 1.00 0.00 N ATOM 0 H ARG A 28 11.548 4.909 -3.283 1.00 0.00 H new ATOM 0 HA ARG A 28 12.413 2.821 -4.816 1.00 0.00 H new ATOM 0 HB2 ARG A 28 12.572 1.066 -3.388 1.00 0.00 H new ATOM 0 HB3 ARG A 28 11.735 1.915 -2.103 1.00 0.00 H new ATOM 0 HG2 ARG A 28 9.617 1.181 -2.795 1.00 0.00 H new ATOM 0 HG3 ARG A 28 10.103 1.004 -4.469 1.00 0.00 H new ATOM 0 HD2 ARG A 28 11.492 -0.994 -3.851 1.00 0.00 H new ATOM 0 HD3 ARG A 28 10.997 -0.818 -2.179 1.00 0.00 H new ATOM 0 HE ARG A 28 8.817 -1.613 -2.716 1.00 0.00 H new ATOM 0 HH11 ARG A 28 10.782 -1.138 -5.662 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.655 -2.020 -6.697 1.00 0.00 H new ATOM 0 HH21 ARG A 28 7.392 -2.733 -4.044 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.724 -2.928 -5.769 1.00 0.00 H new ATOM 535 N MET A 29 9.325 3.160 -3.666 1.00 0.00 N ATOM 536 CA MET A 29 7.944 3.381 -4.059 1.00 0.00 C ATOM 537 C MET A 29 7.833 4.552 -5.038 1.00 0.00 C ATOM 538 O MET A 29 6.797 4.739 -5.674 1.00 0.00 O ATOM 539 CB MET A 29 7.100 3.671 -2.817 1.00 0.00 C ATOM 540 CG MET A 29 7.794 3.163 -1.552 1.00 0.00 C ATOM 541 SD MET A 29 6.614 3.038 -0.217 1.00 0.00 S ATOM 542 CE MET A 29 7.085 1.456 0.464 1.00 0.00 C ATOM 0 H MET A 29 9.462 2.982 -2.671 1.00 0.00 H new ATOM 0 HA MET A 29 7.579 2.482 -4.555 1.00 0.00 H new ATOM 0 HB2 MET A 29 6.925 4.744 -2.734 1.00 0.00 H new ATOM 0 HB3 MET A 29 6.124 3.195 -2.917 1.00 0.00 H new ATOM 0 HG2 MET A 29 8.246 2.189 -1.741 1.00 0.00 H new ATOM 0 HG3 MET A 29 8.601 3.840 -1.273 1.00 0.00 H new ATOM 0 HE1 MET A 29 6.195 0.843 0.610 1.00 0.00 H new ATOM 0 HE2 MET A 29 7.764 0.951 -0.224 1.00 0.00 H new ATOM 0 HE3 MET A 29 7.584 1.606 1.422 1.00 0.00 H new ATOM 552 N HIS A 30 8.915 5.311 -5.127 1.00 0.00 N ATOM 553 CA HIS A 30 8.952 6.459 -6.018 1.00 0.00 C ATOM 554 C HIS A 30 8.990 5.981 -7.470 1.00 0.00 C ATOM 555 O HIS A 30 8.550 6.692 -8.373 1.00 0.00 O ATOM 556 CB HIS A 30 10.122 7.381 -5.666 1.00 0.00 C ATOM 557 CG HIS A 30 11.481 6.778 -5.928 1.00 0.00 C ATOM 558 ND1 HIS A 30 12.354 6.426 -4.913 1.00 0.00 N ATOM 559 CD2 HIS A 30 12.106 6.467 -7.100 1.00 0.00 C ATOM 560 CE1 HIS A 30 13.452 5.928 -5.461 1.00 0.00 C ATOM 561 NE2 HIS A 30 13.297 5.954 -6.815 1.00 0.00 N ATOM 0 H HIS A 30 9.772 5.154 -4.597 1.00 0.00 H new ATOM 0 HA HIS A 30 8.046 7.052 -5.892 1.00 0.00 H new ATOM 0 HB2 HIS A 30 10.029 8.304 -6.239 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.053 7.652 -4.612 1.00 0.00 H new ATOM 0 HD2 HIS A 30 11.701 6.613 -8.091 1.00 0.00 H new ATOM 0 HE1 HIS A 30 14.319 5.565 -4.928 1.00 0.00 H new ATOM 0 HE2 HIS A 30 13.983 5.632 -7.497 1.00 0.00 H new ATOM 569 N LEU A 31 9.521 4.781 -7.651 1.00 0.00 N ATOM 570 CA LEU A 31 9.622 4.199 -8.979 1.00 0.00 C ATOM 571 C LEU A 31 8.231 4.136 -9.610 1.00 0.00 C ATOM 572 O LEU A 31 7.310 4.820 -9.164 1.00 0.00 O ATOM 573 CB LEU A 31 10.332 2.845 -8.918 1.00 0.00 C ATOM 574 CG LEU A 31 9.445 1.636 -8.616 1.00 0.00 C ATOM 575 CD1 LEU A 31 10.227 0.330 -8.768 1.00 0.00 C ATOM 576 CD2 LEU A 31 8.801 1.760 -7.233 1.00 0.00 C ATOM 0 H LEU A 31 9.886 4.195 -6.900 1.00 0.00 H new ATOM 0 HA LEU A 31 10.237 4.826 -9.624 1.00 0.00 H new ATOM 0 HB2 LEU A 31 10.831 2.675 -9.872 1.00 0.00 H new ATOM 0 HB3 LEU A 31 11.110 2.899 -8.157 1.00 0.00 H new ATOM 0 HG LEU A 31 8.637 1.615 -9.347 1.00 0.00 H new ATOM 0 HD11 LEU A 31 9.573 -0.514 -8.548 1.00 0.00 H new ATOM 0 HD12 LEU A 31 10.598 0.245 -9.790 1.00 0.00 H new ATOM 0 HD13 LEU A 31 11.069 0.327 -8.075 1.00 0.00 H new ATOM 0 HD21 LEU A 31 8.176 0.888 -7.043 1.00 0.00 H new ATOM 0 HD22 LEU A 31 9.580 1.820 -6.473 1.00 0.00 H new ATOM 0 HD23 LEU A 31 8.188 2.661 -7.196 1.00 0.00 H new ATOM 588 N ARG A 32 8.120 3.310 -10.641 1.00 0.00 N ATOM 589 CA ARG A 32 6.856 3.148 -11.338 1.00 0.00 C ATOM 590 C ARG A 32 6.998 2.124 -12.466 1.00 0.00 C ATOM 591 O ARG A 32 6.157 2.060 -13.361 1.00 0.00 O ATOM 592 CB ARG A 32 6.376 4.478 -11.924 1.00 0.00 C ATOM 593 CG ARG A 32 4.933 4.370 -12.421 1.00 0.00 C ATOM 594 CD ARG A 32 3.990 5.197 -11.546 1.00 0.00 C ATOM 595 NE ARG A 32 3.759 6.523 -12.161 1.00 0.00 N ATOM 596 CZ ARG A 32 2.791 6.779 -13.066 1.00 0.00 C ATOM 597 NH1 ARG A 32 1.952 5.801 -13.468 1.00 0.00 N ATOM 598 NH2 ARG A 32 2.675 8.002 -13.551 1.00 0.00 N ATOM 0 H ARG A 32 8.886 2.746 -11.010 1.00 0.00 H new ATOM 0 HA ARG A 32 6.121 2.796 -10.614 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.446 5.259 -11.167 1.00 0.00 H new ATOM 0 HB3 ARG A 32 7.027 4.773 -12.747 1.00 0.00 H new ATOM 0 HG2 ARG A 32 4.873 4.715 -13.453 1.00 0.00 H new ATOM 0 HG3 ARG A 32 4.619 3.326 -12.415 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.042 4.674 -11.424 1.00 0.00 H new ATOM 0 HD3 ARG A 32 4.417 5.318 -10.551 1.00 0.00 H new ATOM 0 HE ARG A 32 4.370 7.292 -11.884 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.047 4.859 -13.087 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.223 6.004 -14.152 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.312 8.736 -13.241 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.949 8.212 -14.236 1.00 0.00 H new ATOM 611 N GLN A 33 8.070 1.349 -12.385 1.00 0.00 N ATOM 612 CA GLN A 33 8.334 0.331 -13.388 1.00 0.00 C ATOM 613 C GLN A 33 7.048 -0.426 -13.727 1.00 0.00 C ATOM 614 O GLN A 33 6.951 -1.050 -14.782 1.00 0.00 O ATOM 615 CB GLN A 33 9.429 -0.630 -12.919 1.00 0.00 C ATOM 616 CG GLN A 33 8.829 -1.814 -12.158 1.00 0.00 C ATOM 617 CD GLN A 33 8.809 -1.544 -10.652 1.00 0.00 C ATOM 618 OE1 GLN A 33 8.153 -0.439 -10.309 1.00 0.00 O flip ATOM 619 NE2 GLN A 33 9.353 -2.290 -9.854 1.00 0.00 N flip ATOM 0 H GLN A 33 8.765 1.406 -11.641 1.00 0.00 H new ATOM 0 HA GLN A 33 8.692 0.823 -14.292 1.00 0.00 H new ATOM 0 HB2 GLN A 33 9.992 -0.993 -13.779 1.00 0.00 H new ATOM 0 HB3 GLN A 33 10.133 -0.100 -12.278 1.00 0.00 H new ATOM 0 HG2 GLN A 33 7.815 -2.002 -12.511 1.00 0.00 H new ATOM 0 HG3 GLN A 33 9.409 -2.714 -12.362 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.840 -3.123 -10.185 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.320 -2.081 -8.856 1.00 0.00 H new ATOM 628 N TYR A 34 6.093 -0.346 -12.812 1.00 0.00 N ATOM 629 CA TYR A 34 4.818 -1.016 -13.001 1.00 0.00 C ATOM 630 C TYR A 34 3.949 -0.267 -14.013 1.00 0.00 C ATOM 631 O TYR A 34 2.790 0.038 -13.738 1.00 0.00 O ATOM 632 CB TYR A 34 4.124 -0.993 -11.637 1.00 0.00 C ATOM 633 CG TYR A 34 4.498 -2.167 -10.729 1.00 0.00 C ATOM 634 CD1 TYR A 34 3.933 -3.408 -10.938 1.00 0.00 C ATOM 635 CD2 TYR A 34 5.401 -1.983 -9.702 1.00 0.00 C ATOM 636 CE1 TYR A 34 4.285 -4.512 -10.083 1.00 0.00 C ATOM 637 CE2 TYR A 34 5.753 -3.087 -8.847 1.00 0.00 C ATOM 638 CZ TYR A 34 5.178 -4.298 -9.080 1.00 0.00 C ATOM 639 OH TYR A 34 5.510 -5.341 -8.273 1.00 0.00 O ATOM 0 H TYR A 34 6.177 0.173 -11.938 1.00 0.00 H new ATOM 0 HA TYR A 34 4.969 -2.028 -13.378 1.00 0.00 H new ATOM 0 HB2 TYR A 34 4.373 -0.061 -11.130 1.00 0.00 H new ATOM 0 HB3 TYR A 34 3.045 -0.994 -11.790 1.00 0.00 H new ATOM 0 HD1 TYR A 34 3.227 -3.552 -11.743 1.00 0.00 H new ATOM 0 HD2 TYR A 34 5.844 -1.011 -9.539 1.00 0.00 H new ATOM 0 HE1 TYR A 34 3.849 -5.488 -10.235 1.00 0.00 H new ATOM 0 HE2 TYR A 34 6.458 -2.957 -8.039 1.00 0.00 H new ATOM 0 HH TYR A 34 6.159 -5.042 -7.602 1.00 0.00 H new ATOM 649 N GLU A 35 4.544 0.008 -15.165 1.00 0.00 N ATOM 650 CA GLU A 35 3.839 0.716 -16.221 1.00 0.00 C ATOM 651 C GLU A 35 2.697 -0.144 -16.766 1.00 0.00 C ATOM 652 O GLU A 35 2.230 -1.061 -16.091 1.00 0.00 O ATOM 653 CB GLU A 35 4.798 1.127 -17.339 1.00 0.00 C ATOM 654 CG GLU A 35 4.488 2.541 -17.836 1.00 0.00 C ATOM 655 CD GLU A 35 5.226 2.838 -19.142 1.00 0.00 C ATOM 656 OE1 GLU A 35 6.133 3.683 -19.163 1.00 0.00 O ATOM 657 OE2 GLU A 35 4.829 2.155 -20.161 1.00 0.00 O ATOM 0 H GLU A 35 5.506 -0.246 -15.390 1.00 0.00 H new ATOM 0 HA GLU A 35 3.412 1.626 -15.800 1.00 0.00 H new ATOM 0 HB2 GLU A 35 5.825 1.082 -16.977 1.00 0.00 H new ATOM 0 HB3 GLU A 35 4.721 0.422 -18.167 1.00 0.00 H new ATOM 0 HG2 GLU A 35 3.414 2.649 -17.988 1.00 0.00 H new ATOM 0 HG3 GLU A 35 4.777 3.268 -17.077 1.00 0.00 H new ATOM 665 N LEU A 36 2.281 0.182 -17.980 1.00 0.00 N ATOM 666 CA LEU A 36 1.204 -0.549 -18.624 1.00 0.00 C ATOM 667 C LEU A 36 1.366 -2.044 -18.339 1.00 0.00 C ATOM 668 O LEU A 36 0.383 -2.781 -18.296 1.00 0.00 O ATOM 669 CB LEU A 36 1.140 -0.210 -20.115 1.00 0.00 C ATOM 670 CG LEU A 36 1.911 -1.146 -21.048 1.00 0.00 C ATOM 671 CD1 LEU A 36 3.369 -1.284 -20.605 1.00 0.00 C ATOM 672 CD2 LEU A 36 1.215 -2.504 -21.160 1.00 0.00 C ATOM 0 H LEU A 36 2.671 0.944 -18.535 1.00 0.00 H new ATOM 0 HA LEU A 36 0.241 -0.248 -18.212 1.00 0.00 H new ATOM 0 HB2 LEU A 36 0.094 -0.204 -20.422 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.519 0.803 -20.254 1.00 0.00 H new ATOM 0 HG LEU A 36 1.918 -0.705 -22.045 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.894 -1.955 -21.285 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.848 -0.305 -20.619 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.405 -1.691 -19.594 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.783 -3.150 -21.829 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.156 -2.965 -20.174 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.209 -2.366 -21.557 1.00 0.00 H new ATOM 684 N LEU A 37 2.614 -2.446 -18.153 1.00 0.00 N ATOM 685 CA LEU A 37 2.919 -3.839 -17.874 1.00 0.00 C ATOM 686 C LEU A 37 1.840 -4.417 -16.955 1.00 0.00 C ATOM 687 O LEU A 37 2.064 -5.427 -16.290 1.00 0.00 O ATOM 688 CB LEU A 37 4.337 -3.977 -17.320 1.00 0.00 C ATOM 689 CG LEU A 37 5.343 -4.694 -18.223 1.00 0.00 C ATOM 690 CD1 LEU A 37 6.772 -4.509 -17.707 1.00 0.00 C ATOM 691 CD2 LEU A 37 4.979 -6.171 -18.386 1.00 0.00 C ATOM 0 H LEU A 37 3.427 -1.831 -18.190 1.00 0.00 H new ATOM 0 HA LEU A 37 2.904 -4.424 -18.793 1.00 0.00 H new ATOM 0 HB2 LEU A 37 4.720 -2.980 -17.103 1.00 0.00 H new ATOM 0 HB3 LEU A 37 4.285 -4.512 -16.371 1.00 0.00 H new ATOM 0 HG LEU A 37 5.297 -4.240 -19.213 1.00 0.00 H new ATOM 0 HD11 LEU A 37 7.467 -5.028 -18.367 1.00 0.00 H new ATOM 0 HD12 LEU A 37 7.017 -3.447 -17.686 1.00 0.00 H new ATOM 0 HD13 LEU A 37 6.851 -4.920 -16.700 1.00 0.00 H new ATOM 0 HD21 LEU A 37 5.710 -6.657 -19.032 1.00 0.00 H new ATOM 0 HD22 LEU A 37 4.979 -6.656 -17.410 1.00 0.00 H new ATOM 0 HD23 LEU A 37 3.988 -6.254 -18.832 1.00 0.00 H new TER 703 LEU A 37