USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 408 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 33 HIS : no HE2:sc= 0.633 K(o=2.2,f=-6.5!) USER MOD Set 1.2: A 37 CYS SG : rot 92:sc= 0.193 USER MOD Set 1.3: A 49 SER OG : rot 158:sc= 1.39 USER MOD Single : A 4 LYS NZ :NH3+ -160:sc= 1.23 (180deg=0.39) USER MOD Single : A 6 THR OG1 : rot -38:sc= 0.138 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot -31:sc= 0.18 USER MOD Single : A 30 THR OG1 : rot -93:sc= 0.0786 USER MOD Single : A 32 MET CE :methyl -174:sc= -1.45 (180deg=-1.7!) USER MOD Single : A 34 GLN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 47 GLN :FLIP amide:sc= -0.0083 F(o=-1.1,f=-0.0083) USER MOD Single : A 50 ASN : amide:sc= 0.283 K(o=0.28,f=-2.7!) USER MOD Single : A 52 LYS NZ :NH3+ -159:sc= -0.146 (180deg=-0.837) USER MOD ----------------------------------------------------------------- ATOM 18 N GLY A 2 -6.389 6.233 10.837 1.00 0.00 N ATOM 19 CA GLY A 2 -5.719 7.497 10.702 1.00 0.00 C ATOM 20 C GLY A 2 -4.351 7.355 10.079 1.00 0.00 C ATOM 21 O GLY A 2 -3.466 8.170 10.330 1.00 0.00 O ATOM 0 HA2 GLY A 2 -6.327 8.165 10.091 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -5.623 7.962 11.683 1.00 0.00 H new ATOM 25 N LEU A 3 -4.180 6.320 9.262 1.00 0.00 N ATOM 26 CA LEU A 3 -2.905 6.067 8.598 1.00 0.00 C ATOM 27 C LEU A 3 -2.485 7.250 7.742 1.00 0.00 C ATOM 28 O LEU A 3 -3.195 7.647 6.819 1.00 0.00 O ATOM 29 CB LEU A 3 -2.987 4.820 7.717 1.00 0.00 C ATOM 30 CG LEU A 3 -3.096 3.497 8.471 1.00 0.00 C ATOM 31 CD1 LEU A 3 -3.224 2.340 7.494 1.00 0.00 C ATOM 32 CD2 LEU A 3 -1.887 3.307 9.375 1.00 0.00 C ATOM 0 H LEU A 3 -4.910 5.642 9.043 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.162 5.911 9.380 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.850 4.916 7.058 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.103 4.785 7.081 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.991 3.519 9.092 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.301 1.404 8.047 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.117 2.476 6.884 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.346 2.310 6.849 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.976 2.360 9.907 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.979 3.300 8.772 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.838 4.125 10.094 1.00 0.00 H new ATOM 43 N LYS A 4 -1.331 7.809 8.068 1.00 0.00 N ATOM 44 CA LYS A 4 -0.775 8.917 7.315 1.00 0.00 C ATOM 45 C LYS A 4 0.151 8.380 6.232 1.00 0.00 C ATOM 46 O LYS A 4 0.750 7.315 6.384 1.00 0.00 O ATOM 47 CB LYS A 4 0.002 9.853 8.248 1.00 0.00 C ATOM 48 CG LYS A 4 -0.817 10.388 9.416 1.00 0.00 C ATOM 49 CD LYS A 4 -2.050 11.138 8.938 1.00 0.00 C ATOM 50 CE LYS A 4 -2.811 11.786 10.085 1.00 0.00 C ATOM 51 NZ LYS A 4 -3.223 10.798 11.115 1.00 0.00 N ATOM 0 H LYS A 4 -0.758 7.509 8.857 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.587 9.479 6.853 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.869 9.321 8.640 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.380 10.695 7.668 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.120 9.561 10.058 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.199 11.051 10.021 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.752 11.905 8.223 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.710 10.449 8.410 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -2.186 12.551 10.547 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -3.695 12.290 9.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -4.001 11.191 11.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -3.541 9.924 10.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.416 10.586 11.736 1.00 0.00 H new ATOM 61 N TRP A 5 0.268 9.123 5.139 1.00 0.00 N ATOM 62 CA TRP A 5 1.100 8.710 4.012 1.00 0.00 C ATOM 63 C TRP A 5 2.579 8.691 4.383 1.00 0.00 C ATOM 64 O TRP A 5 3.396 8.093 3.683 1.00 0.00 O ATOM 65 CB TRP A 5 0.884 9.632 2.814 1.00 0.00 C ATOM 66 CG TRP A 5 -0.499 9.558 2.246 1.00 0.00 C ATOM 67 CD1 TRP A 5 -1.438 10.548 2.233 1.00 0.00 C ATOM 68 CD2 TRP A 5 -1.100 8.425 1.612 1.00 0.00 C ATOM 69 NE1 TRP A 5 -2.578 10.100 1.617 1.00 0.00 N ATOM 70 CE2 TRP A 5 -2.397 8.802 1.229 1.00 0.00 C ATOM 71 CE3 TRP A 5 -0.667 7.128 1.328 1.00 0.00 C ATOM 72 CZ2 TRP A 5 -3.263 7.931 0.575 1.00 0.00 C ATOM 73 CZ3 TRP A 5 -1.527 6.264 0.680 1.00 0.00 C ATOM 74 CH2 TRP A 5 -2.812 6.669 0.308 1.00 0.00 C ATOM 0 H TRP A 5 -0.204 10.018 5.007 1.00 0.00 H new ATOM 0 HA TRP A 5 0.800 7.697 3.745 1.00 0.00 H new ATOM 0 HB2 TRP A 5 1.091 10.659 3.114 1.00 0.00 H new ATOM 0 HB3 TRP A 5 1.602 9.377 2.035 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -1.303 11.537 2.646 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -3.426 10.648 1.471 1.00 0.00 H new ATOM 0 HE3 TRP A 5 0.324 6.806 1.611 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -4.257 8.242 0.288 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -1.202 5.259 0.457 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -3.461 5.971 -0.200 1.00 0.00 H new ATOM 84 N THR A 6 2.918 9.345 5.485 1.00 0.00 N ATOM 85 CA THR A 6 4.288 9.374 5.967 1.00 0.00 C ATOM 86 C THR A 6 4.633 8.054 6.662 1.00 0.00 C ATOM 87 O THR A 6 5.785 7.802 7.021 1.00 0.00 O ATOM 88 CB THR A 6 4.514 10.562 6.929 1.00 0.00 C ATOM 89 OG1 THR A 6 5.916 10.759 7.155 1.00 0.00 O ATOM 90 CG2 THR A 6 3.806 10.332 8.254 1.00 0.00 C ATOM 0 H THR A 6 2.258 9.865 6.063 1.00 0.00 H new ATOM 0 HA THR A 6 4.947 9.505 5.109 1.00 0.00 H new ATOM 0 HB THR A 6 4.097 11.455 6.465 1.00 0.00 H new ATOM 0 HG1 THR A 6 6.364 9.889 7.209 1.00 0.00 H new ATOM 0 HG21 THR A 6 3.981 11.183 8.913 1.00 0.00 H new ATOM 0 HG22 THR A 6 2.736 10.222 8.080 1.00 0.00 H new ATOM 0 HG23 THR A 6 4.193 9.426 8.721 1.00 0.00 H new ATOM 98 N ASP A 7 3.625 7.205 6.831 1.00 0.00 N ATOM 99 CA ASP A 7 3.808 5.897 7.447 1.00 0.00 C ATOM 100 C ASP A 7 3.723 4.808 6.387 1.00 0.00 C ATOM 101 O ASP A 7 3.010 3.819 6.553 1.00 0.00 O ATOM 102 CB ASP A 7 2.743 5.647 8.521 1.00 0.00 C ATOM 103 CG ASP A 7 2.764 6.675 9.632 1.00 0.00 C ATOM 104 OD1 ASP A 7 3.755 6.719 10.393 1.00 0.00 O ATOM 105 OD2 ASP A 7 1.781 7.435 9.763 1.00 0.00 O ATOM 0 H ASP A 7 2.665 7.402 6.547 1.00 0.00 H new ATOM 0 HA ASP A 7 4.791 5.876 7.917 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.758 5.646 8.054 1.00 0.00 H new ATOM 0 HB3 ASP A 7 2.893 4.656 8.949 1.00 0.00 H new ATOM 109 N SER A 8 4.456 4.993 5.293 1.00 0.00 N ATOM 110 CA SER A 8 4.388 4.070 4.161 1.00 0.00 C ATOM 111 C SER A 8 4.862 2.671 4.542 1.00 0.00 C ATOM 112 O SER A 8 4.423 1.682 3.959 1.00 0.00 O ATOM 113 CB SER A 8 5.208 4.605 2.986 1.00 0.00 C ATOM 114 OG SER A 8 6.550 4.865 3.360 1.00 0.00 O ATOM 0 H SER A 8 5.103 5.771 5.165 1.00 0.00 H new ATOM 0 HA SER A 8 3.343 3.995 3.862 1.00 0.00 H new ATOM 0 HB2 SER A 8 5.191 3.882 2.171 1.00 0.00 H new ATOM 0 HB3 SER A 8 4.751 5.520 2.610 1.00 0.00 H new ATOM 0 HG SER A 8 7.046 5.204 2.585 1.00 0.00 H new ATOM 119 N ARG A 9 5.742 2.589 5.531 1.00 0.00 N ATOM 120 CA ARG A 9 6.246 1.305 5.993 1.00 0.00 C ATOM 121 C ARG A 9 5.165 0.590 6.792 1.00 0.00 C ATOM 122 O ARG A 9 4.919 -0.599 6.598 1.00 0.00 O ATOM 123 CB ARG A 9 7.494 1.496 6.850 1.00 0.00 C ATOM 124 CG ARG A 9 8.106 0.191 7.344 1.00 0.00 C ATOM 125 CD ARG A 9 9.164 0.455 8.400 1.00 0.00 C ATOM 126 NE ARG A 9 8.617 1.248 9.498 1.00 0.00 N ATOM 127 CZ ARG A 9 9.174 2.357 9.969 1.00 0.00 C ATOM 128 NH1 ARG A 9 10.368 2.746 9.539 1.00 0.00 N ATOM 129 NH2 ARG A 9 8.535 3.076 10.883 1.00 0.00 N ATOM 0 H ARG A 9 6.120 3.396 6.027 1.00 0.00 H new ATOM 0 HA ARG A 9 6.515 0.699 5.128 1.00 0.00 H new ATOM 0 HB2 ARG A 9 8.241 2.041 6.272 1.00 0.00 H new ATOM 0 HB3 ARG A 9 7.242 2.117 7.710 1.00 0.00 H new ATOM 0 HG2 ARG A 9 7.326 -0.448 7.757 1.00 0.00 H new ATOM 0 HG3 ARG A 9 8.549 -0.348 6.506 1.00 0.00 H new ATOM 0 HD2 ARG A 9 9.545 -0.491 8.784 1.00 0.00 H new ATOM 0 HD3 ARG A 9 10.008 0.980 7.952 1.00 0.00 H new ATOM 0 HE ARG A 9 7.750 0.929 9.931 1.00 0.00 H new ATOM 0 HH11 ARG A 9 10.864 2.191 8.842 1.00 0.00 H new ATOM 0 HH12 ARG A 9 10.789 3.599 9.906 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.620 2.776 11.220 1.00 0.00 H new ATOM 0 HH22 ARG A 9 8.958 3.929 11.248 1.00 0.00 H new ATOM 140 N GLU A 10 4.527 1.336 7.688 1.00 0.00 N ATOM 141 CA GLU A 10 3.395 0.836 8.458 1.00 0.00 C ATOM 142 C GLU A 10 2.293 0.340 7.526 1.00 0.00 C ATOM 143 O GLU A 10 1.728 -0.735 7.726 1.00 0.00 O ATOM 144 CB GLU A 10 2.844 1.939 9.372 1.00 0.00 C ATOM 145 CG GLU A 10 3.674 2.205 10.624 1.00 0.00 C ATOM 146 CD GLU A 10 5.094 2.655 10.341 1.00 0.00 C ATOM 147 OE1 GLU A 10 5.313 3.407 9.366 1.00 0.00 O ATOM 148 OE2 GLU A 10 6.002 2.254 11.103 1.00 0.00 O ATOM 0 H GLU A 10 4.780 2.301 7.900 1.00 0.00 H new ATOM 0 HA GLU A 10 3.739 0.004 9.072 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.770 2.863 8.799 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.832 1.669 9.674 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.175 2.967 11.222 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.705 1.297 11.226 1.00 0.00 H new ATOM 153 N ILE A 11 2.000 1.126 6.497 1.00 0.00 N ATOM 154 CA ILE A 11 0.993 0.753 5.514 1.00 0.00 C ATOM 155 C ILE A 11 1.456 -0.467 4.713 1.00 0.00 C ATOM 156 O ILE A 11 0.654 -1.336 4.360 1.00 0.00 O ATOM 157 CB ILE A 11 0.675 1.926 4.558 1.00 0.00 C ATOM 158 CG1 ILE A 11 0.183 3.139 5.353 1.00 0.00 C ATOM 159 CG2 ILE A 11 -0.365 1.508 3.529 1.00 0.00 C ATOM 160 CD1 ILE A 11 -0.038 4.377 4.509 1.00 0.00 C ATOM 0 H ILE A 11 2.447 2.026 6.322 1.00 0.00 H new ATOM 0 HA ILE A 11 0.080 0.501 6.054 1.00 0.00 H new ATOM 0 HB ILE A 11 1.588 2.202 4.031 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.751 2.880 5.852 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.908 3.368 6.134 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.577 2.346 2.865 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.017 0.670 2.946 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.281 1.209 4.038 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.386 5.192 5.143 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.899 4.663 4.031 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -0.786 4.167 3.745 1.00 0.00 H new ATOM 171 N GLY A 12 2.756 -0.530 4.446 1.00 0.00 N ATOM 172 CA GLY A 12 3.331 -1.675 3.768 1.00 0.00 C ATOM 173 C GLY A 12 3.103 -2.961 4.536 1.00 0.00 C ATOM 174 O GLY A 12 2.806 -4.001 3.946 1.00 0.00 O ATOM 0 H GLY A 12 3.426 0.199 4.690 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.895 -1.764 2.773 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.401 -1.517 3.634 1.00 0.00 H new ATOM 178 N GLU A 13 3.232 -2.884 5.862 1.00 0.00 N ATOM 179 CA GLU A 13 2.958 -4.023 6.730 1.00 0.00 C ATOM 180 C GLU A 13 1.509 -4.459 6.568 1.00 0.00 C ATOM 181 O GLU A 13 1.220 -5.644 6.405 1.00 0.00 O ATOM 182 CB GLU A 13 3.226 -3.668 8.197 1.00 0.00 C ATOM 183 CG GLU A 13 4.641 -3.180 8.470 1.00 0.00 C ATOM 184 CD GLU A 13 4.898 -2.938 9.943 1.00 0.00 C ATOM 185 OE1 GLU A 13 4.400 -1.929 10.489 1.00 0.00 O ATOM 186 OE2 GLU A 13 5.602 -3.758 10.568 1.00 0.00 O ATOM 0 H GLU A 13 3.525 -2.041 6.356 1.00 0.00 H new ATOM 0 HA GLU A 13 3.621 -4.840 6.443 1.00 0.00 H new ATOM 0 HB2 GLU A 13 2.521 -2.897 8.508 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.031 -4.545 8.813 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.354 -3.915 8.096 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.816 -2.257 7.918 1.00 0.00 H new ATOM 191 N ALA A 14 0.607 -3.483 6.590 1.00 0.00 N ATOM 192 CA ALA A 14 -0.823 -3.742 6.458 1.00 0.00 C ATOM 193 C ALA A 14 -1.135 -4.477 5.162 1.00 0.00 C ATOM 194 O ALA A 14 -1.886 -5.454 5.158 1.00 0.00 O ATOM 195 CB ALA A 14 -1.609 -2.441 6.513 1.00 0.00 C ATOM 0 H ALA A 14 0.844 -2.497 6.699 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.121 -4.376 7.293 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.673 -2.654 6.413 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.426 -1.946 7.467 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.291 -1.789 5.699 1.00 0.00 H new ATOM 201 N LEU A 15 -0.552 -4.003 4.071 1.00 0.00 N ATOM 202 CA LEU A 15 -0.812 -4.572 2.756 1.00 0.00 C ATOM 203 C LEU A 15 -0.245 -5.981 2.637 1.00 0.00 C ATOM 204 O LEU A 15 -0.932 -6.892 2.183 1.00 0.00 O ATOM 205 CB LEU A 15 -0.220 -3.689 1.653 1.00 0.00 C ATOM 206 CG LEU A 15 -0.735 -2.247 1.604 1.00 0.00 C ATOM 207 CD1 LEU A 15 -0.224 -1.544 0.363 1.00 0.00 C ATOM 208 CD2 LEU A 15 -2.256 -2.202 1.660 1.00 0.00 C ATOM 0 H LEU A 15 0.106 -3.224 4.070 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.894 -4.621 2.635 1.00 0.00 H new ATOM 0 HB2 LEU A 15 0.863 -3.664 1.776 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.421 -4.159 0.690 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.355 -1.724 2.481 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.599 -0.521 0.344 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.866 -1.531 0.375 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.570 -2.074 -0.524 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.591 -1.165 1.623 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.668 -2.747 0.810 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.600 -2.662 2.587 1.00 0.00 H new ATOM 219 N TYR A 16 1.001 -6.161 3.054 1.00 0.00 N ATOM 220 CA TYR A 16 1.674 -7.446 2.904 1.00 0.00 C ATOM 221 C TYR A 16 1.069 -8.498 3.832 1.00 0.00 C ATOM 222 O TYR A 16 1.044 -9.686 3.506 1.00 0.00 O ATOM 223 CB TYR A 16 3.176 -7.309 3.173 1.00 0.00 C ATOM 224 CG TYR A 16 3.965 -8.565 2.849 1.00 0.00 C ATOM 225 CD1 TYR A 16 4.078 -9.018 1.539 1.00 0.00 C ATOM 226 CD2 TYR A 16 4.592 -9.298 3.849 1.00 0.00 C ATOM 227 CE1 TYR A 16 4.791 -10.160 1.235 1.00 0.00 C ATOM 228 CE2 TYR A 16 5.308 -10.445 3.551 1.00 0.00 C ATOM 229 CZ TYR A 16 5.404 -10.869 2.242 1.00 0.00 C ATOM 230 OH TYR A 16 6.116 -12.009 1.938 1.00 0.00 O ATOM 0 H TYR A 16 1.566 -5.436 3.498 1.00 0.00 H new ATOM 0 HA TYR A 16 1.531 -7.774 1.874 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.569 -6.480 2.584 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.328 -7.054 4.222 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.599 -8.466 0.744 1.00 0.00 H new ATOM 0 HD2 TYR A 16 4.520 -8.968 4.875 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.867 -10.495 0.211 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.789 -11.005 4.339 1.00 0.00 H new ATOM 0 HH TYR A 16 6.488 -12.392 2.760 1.00 0.00 H new ATOM 239 N ASP A 17 0.584 -8.066 4.988 1.00 0.00 N ATOM 240 CA ASP A 17 -0.011 -8.988 5.947 1.00 0.00 C ATOM 241 C ASP A 17 -1.426 -9.363 5.531 1.00 0.00 C ATOM 242 O ASP A 17 -1.838 -10.511 5.674 1.00 0.00 O ATOM 243 CB ASP A 17 -0.013 -8.388 7.353 1.00 0.00 C ATOM 244 CG ASP A 17 -0.558 -9.349 8.389 1.00 0.00 C ATOM 245 OD1 ASP A 17 0.103 -10.377 8.663 1.00 0.00 O ATOM 246 OD2 ASP A 17 -1.644 -9.082 8.939 1.00 0.00 O ATOM 0 H ASP A 17 0.590 -7.090 5.284 1.00 0.00 H new ATOM 0 HA ASP A 17 0.597 -9.893 5.961 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.003 -8.103 7.625 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -0.612 -7.477 7.356 1.00 0.00 H new ATOM 250 N ALA A 18 -2.163 -8.398 4.998 1.00 0.00 N ATOM 251 CA ALA A 18 -3.526 -8.651 4.547 1.00 0.00 C ATOM 252 C ALA A 18 -3.535 -9.381 3.209 1.00 0.00 C ATOM 253 O ALA A 18 -4.453 -10.142 2.913 1.00 0.00 O ATOM 254 CB ALA A 18 -4.307 -7.353 4.443 1.00 0.00 C ATOM 0 H ALA A 18 -1.843 -7.438 4.868 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.008 -9.290 5.287 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.321 -7.565 4.105 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.343 -6.871 5.420 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.818 -6.690 3.729 1.00 0.00 H new ATOM 260 N TYR A 19 -2.505 -9.150 2.406 1.00 0.00 N ATOM 261 CA TYR A 19 -2.407 -9.773 1.093 1.00 0.00 C ATOM 262 C TYR A 19 -1.060 -10.477 0.913 1.00 0.00 C ATOM 263 O TYR A 19 -0.235 -10.050 0.104 1.00 0.00 O ATOM 264 CB TYR A 19 -2.591 -8.722 -0.006 1.00 0.00 C ATOM 265 CG TYR A 19 -3.931 -8.021 0.024 1.00 0.00 C ATOM 266 CD1 TYR A 19 -5.050 -8.600 -0.560 1.00 0.00 C ATOM 267 CD2 TYR A 19 -4.076 -6.777 0.627 1.00 0.00 C ATOM 268 CE1 TYR A 19 -6.274 -7.961 -0.543 1.00 0.00 C ATOM 269 CE2 TYR A 19 -5.298 -6.132 0.649 1.00 0.00 C ATOM 270 CZ TYR A 19 -6.392 -6.729 0.062 1.00 0.00 C ATOM 271 OH TYR A 19 -7.610 -6.092 0.079 1.00 0.00 O ATOM 0 H TYR A 19 -1.725 -8.536 2.641 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.198 -10.519 1.017 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.801 -7.976 0.084 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.466 -9.202 -0.977 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.962 -9.566 -1.035 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.219 -6.307 1.086 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -7.135 -8.425 -1.002 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.395 -5.166 1.123 1.00 0.00 H new ATOM 0 HH TYR A 19 -7.524 -5.234 0.545 1.00 0.00 H new ATOM 280 N PRO A 20 -0.816 -11.578 1.645 1.00 0.00 N ATOM 281 CA PRO A 20 0.433 -12.331 1.521 1.00 0.00 C ATOM 282 C PRO A 20 0.445 -13.197 0.268 1.00 0.00 C ATOM 283 O PRO A 20 1.496 -13.632 -0.198 1.00 0.00 O ATOM 284 CB PRO A 20 0.444 -13.199 2.777 1.00 0.00 C ATOM 285 CG PRO A 20 -0.993 -13.417 3.097 1.00 0.00 C ATOM 286 CD PRO A 20 -1.723 -12.177 2.647 1.00 0.00 C ATOM 0 HA PRO A 20 1.305 -11.683 1.433 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.958 -14.144 2.601 1.00 0.00 H new ATOM 0 HB3 PRO A 20 0.962 -12.702 3.597 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -1.375 -14.300 2.585 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -1.132 -13.583 4.165 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.694 -12.419 2.214 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -1.906 -11.496 3.479 1.00 0.00 H new ATOM 291 N ASP A 21 -0.743 -13.438 -0.273 1.00 0.00 N ATOM 292 CA ASP A 21 -0.897 -14.246 -1.474 1.00 0.00 C ATOM 293 C ASP A 21 -0.846 -13.368 -2.711 1.00 0.00 C ATOM 294 O ASP A 21 -1.095 -13.829 -3.823 1.00 0.00 O ATOM 295 CB ASP A 21 -2.224 -15.008 -1.444 1.00 0.00 C ATOM 296 CG ASP A 21 -2.312 -15.979 -0.288 1.00 0.00 C ATOM 297 OD1 ASP A 21 -1.674 -17.048 -0.351 1.00 0.00 O ATOM 298 OD2 ASP A 21 -3.017 -15.674 0.693 1.00 0.00 O ATOM 0 H ASP A 21 -1.620 -13.081 0.106 1.00 0.00 H new ATOM 0 HA ASP A 21 -0.077 -14.963 -1.507 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -3.046 -14.295 -1.378 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -2.347 -15.552 -2.381 1.00 0.00 H new ATOM 302 N LEU A 22 -0.543 -12.098 -2.511 1.00 0.00 N ATOM 303 CA LEU A 22 -0.489 -11.151 -3.611 1.00 0.00 C ATOM 304 C LEU A 22 0.944 -10.751 -3.911 1.00 0.00 C ATOM 305 O LEU A 22 1.732 -10.473 -3.003 1.00 0.00 O ATOM 306 CB LEU A 22 -1.329 -9.904 -3.312 1.00 0.00 C ATOM 307 CG LEU A 22 -2.827 -10.013 -3.636 1.00 0.00 C ATOM 308 CD1 LEU A 22 -3.031 -10.321 -5.110 1.00 0.00 C ATOM 309 CD2 LEU A 22 -3.507 -11.070 -2.777 1.00 0.00 C ATOM 0 H LEU A 22 -0.330 -11.698 -1.597 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.906 -11.645 -4.488 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.222 -9.662 -2.255 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.915 -9.067 -3.874 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.286 -9.051 -3.409 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -4.098 -10.395 -5.322 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.596 -9.523 -5.712 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.546 -11.266 -5.355 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -4.565 -11.121 -3.032 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.043 -12.040 -2.958 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -3.400 -10.808 -1.724 1.00 0.00 H new ATOM 320 N ASP A 23 1.274 -10.749 -5.190 1.00 0.00 N ATOM 321 CA ASP A 23 2.577 -10.303 -5.654 1.00 0.00 C ATOM 322 C ASP A 23 2.579 -8.789 -5.840 1.00 0.00 C ATOM 323 O ASP A 23 1.770 -8.250 -6.593 1.00 0.00 O ATOM 324 CB ASP A 23 2.931 -10.998 -6.969 1.00 0.00 C ATOM 325 CG ASP A 23 4.141 -10.390 -7.641 1.00 0.00 C ATOM 326 OD1 ASP A 23 5.271 -10.640 -7.183 1.00 0.00 O ATOM 327 OD2 ASP A 23 3.960 -9.661 -8.635 1.00 0.00 O ATOM 0 H ASP A 23 0.649 -11.056 -5.935 1.00 0.00 H new ATOM 0 HA ASP A 23 3.326 -10.564 -4.906 1.00 0.00 H new ATOM 0 HB2 ASP A 23 3.119 -12.055 -6.778 1.00 0.00 H new ATOM 0 HB3 ASP A 23 2.078 -10.943 -7.646 1.00 0.00 H new ATOM 331 N PRO A 24 3.487 -8.082 -5.152 1.00 0.00 N ATOM 332 CA PRO A 24 3.543 -6.614 -5.183 1.00 0.00 C ATOM 333 C PRO A 24 3.896 -6.056 -6.561 1.00 0.00 C ATOM 334 O PRO A 24 3.693 -4.874 -6.827 1.00 0.00 O ATOM 335 CB PRO A 24 4.642 -6.275 -4.171 1.00 0.00 C ATOM 336 CG PRO A 24 5.466 -7.512 -4.064 1.00 0.00 C ATOM 337 CD PRO A 24 4.526 -8.659 -4.284 1.00 0.00 C ATOM 0 HA PRO A 24 2.573 -6.175 -4.949 1.00 0.00 H new ATOM 0 HB2 PRO A 24 5.242 -5.430 -4.509 1.00 0.00 H new ATOM 0 HB3 PRO A 24 4.218 -5.999 -3.206 1.00 0.00 H new ATOM 0 HG2 PRO A 24 6.264 -7.514 -4.807 1.00 0.00 H new ATOM 0 HG3 PRO A 24 5.941 -7.580 -3.085 1.00 0.00 H new ATOM 0 HD2 PRO A 24 5.025 -9.503 -4.760 1.00 0.00 H new ATOM 0 HD3 PRO A 24 4.109 -9.024 -3.345 1.00 0.00 H new ATOM 342 N LYS A 25 4.410 -6.908 -7.435 1.00 0.00 N ATOM 343 CA LYS A 25 4.818 -6.477 -8.765 1.00 0.00 C ATOM 344 C LYS A 25 3.628 -6.460 -9.723 1.00 0.00 C ATOM 345 O LYS A 25 3.577 -5.648 -10.649 1.00 0.00 O ATOM 346 CB LYS A 25 5.937 -7.379 -9.301 1.00 0.00 C ATOM 347 CG LYS A 25 7.230 -7.260 -8.505 1.00 0.00 C ATOM 348 CD LYS A 25 8.294 -8.243 -8.971 1.00 0.00 C ATOM 349 CE LYS A 25 7.915 -9.684 -8.659 1.00 0.00 C ATOM 350 NZ LYS A 25 9.045 -10.622 -8.898 1.00 0.00 N ATOM 0 H LYS A 25 4.555 -7.900 -7.249 1.00 0.00 H new ATOM 0 HA LYS A 25 5.202 -5.460 -8.691 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.600 -8.416 -9.284 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.133 -7.125 -10.343 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.615 -6.244 -8.593 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.020 -7.431 -7.449 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.445 -8.132 -10.045 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.243 -8.005 -8.490 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.596 -9.758 -7.619 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.065 -9.977 -9.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.744 -11.592 -8.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.333 -10.571 -9.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 9.848 -10.359 -8.292 1.00 0.00 H new ATOM 360 N THR A 26 2.670 -7.355 -9.505 1.00 0.00 N ATOM 361 CA THR A 26 1.462 -7.389 -10.322 1.00 0.00 C ATOM 362 C THR A 26 0.398 -6.441 -9.758 1.00 0.00 C ATOM 363 O THR A 26 -0.554 -6.070 -10.452 1.00 0.00 O ATOM 364 CB THR A 26 0.886 -8.826 -10.453 1.00 0.00 C ATOM 365 OG1 THR A 26 -0.237 -8.837 -11.349 1.00 0.00 O ATOM 366 CG2 THR A 26 0.456 -9.379 -9.103 1.00 0.00 C ATOM 0 H THR A 26 2.706 -8.064 -8.772 1.00 0.00 H new ATOM 0 HA THR A 26 1.742 -7.054 -11.321 1.00 0.00 H new ATOM 0 HB THR A 26 1.679 -9.459 -10.851 1.00 0.00 H new ATOM 0 HG1 THR A 26 -0.705 -7.978 -11.297 1.00 0.00 H new ATOM 0 HG21 THR A 26 0.058 -10.386 -9.232 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.315 -9.412 -8.433 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.314 -8.737 -8.675 1.00 0.00 H new ATOM 374 N VAL A 27 0.561 -6.052 -8.500 1.00 0.00 N ATOM 375 CA VAL A 27 -0.310 -5.054 -7.895 1.00 0.00 C ATOM 376 C VAL A 27 0.169 -3.661 -8.285 1.00 0.00 C ATOM 377 O VAL A 27 1.188 -3.186 -7.789 1.00 0.00 O ATOM 378 CB VAL A 27 -0.349 -5.178 -6.355 1.00 0.00 C ATOM 379 CG1 VAL A 27 -1.242 -4.105 -5.745 1.00 0.00 C ATOM 380 CG2 VAL A 27 -0.825 -6.563 -5.942 1.00 0.00 C ATOM 0 H VAL A 27 1.287 -6.412 -7.880 1.00 0.00 H new ATOM 0 HA VAL A 27 -1.321 -5.223 -8.265 1.00 0.00 H new ATOM 0 HB VAL A 27 0.664 -5.032 -5.979 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.253 -4.214 -4.660 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.857 -3.119 -6.007 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -2.256 -4.213 -6.130 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.846 -6.631 -4.854 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.827 -6.736 -6.336 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -0.144 -7.315 -6.340 1.00 0.00 H new ATOM 390 N ARG A 28 -0.553 -3.019 -9.189 1.00 0.00 N ATOM 391 CA ARG A 28 -0.122 -1.738 -9.723 1.00 0.00 C ATOM 392 C ARG A 28 -0.594 -0.586 -8.843 1.00 0.00 C ATOM 393 O ARG A 28 -1.302 -0.804 -7.860 1.00 0.00 O ATOM 394 CB ARG A 28 -0.634 -1.563 -11.152 1.00 0.00 C ATOM 395 CG ARG A 28 -0.174 -2.662 -12.098 1.00 0.00 C ATOM 396 CD ARG A 28 1.343 -2.782 -12.124 1.00 0.00 C ATOM 397 NE ARG A 28 1.989 -1.526 -12.511 1.00 0.00 N ATOM 398 CZ ARG A 28 3.176 -1.132 -12.056 1.00 0.00 C ATOM 399 NH1 ARG A 28 3.843 -1.884 -11.188 1.00 0.00 N ATOM 400 NH2 ARG A 28 3.693 0.023 -12.465 1.00 0.00 N ATOM 0 H ARG A 28 -1.436 -3.362 -9.567 1.00 0.00 H new ATOM 0 HA ARG A 28 0.968 -1.725 -9.734 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.724 -1.538 -11.139 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.297 -0.600 -11.535 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.609 -3.613 -11.791 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.540 -2.454 -13.103 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.699 -3.084 -11.139 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.632 -3.568 -12.822 1.00 0.00 H new ATOM 0 HE ARG A 28 1.501 -0.917 -13.168 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.446 -2.767 -10.868 1.00 0.00 H new ATOM 0 HH12 ARG A 28 4.752 -1.578 -10.842 1.00 0.00 H new ATOM 0 HH21 ARG A 28 3.180 0.606 -13.127 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.603 0.326 -12.117 1.00 0.00 H new ATOM 411 N PHE A 29 -0.214 0.636 -9.202 1.00 0.00 N ATOM 412 CA PHE A 29 -0.541 1.806 -8.394 1.00 0.00 C ATOM 413 C PHE A 29 -2.049 1.982 -8.280 1.00 0.00 C ATOM 414 O PHE A 29 -2.568 2.250 -7.197 1.00 0.00 O ATOM 415 CB PHE A 29 0.104 3.064 -8.983 1.00 0.00 C ATOM 416 CG PHE A 29 1.605 3.007 -9.015 1.00 0.00 C ATOM 417 CD1 PHE A 29 2.338 3.139 -7.848 1.00 0.00 C ATOM 418 CD2 PHE A 29 2.284 2.817 -10.209 1.00 0.00 C ATOM 419 CE1 PHE A 29 3.717 3.082 -7.870 1.00 0.00 C ATOM 420 CE2 PHE A 29 3.663 2.761 -10.236 1.00 0.00 C ATOM 421 CZ PHE A 29 4.382 2.893 -9.063 1.00 0.00 C ATOM 0 H PHE A 29 0.320 0.842 -10.046 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.141 1.649 -7.392 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -0.268 3.213 -9.997 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -0.207 3.930 -8.399 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.825 3.288 -6.909 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.727 2.712 -11.129 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.276 3.186 -6.952 1.00 0.00 H new ATOM 0 HE2 PHE A 29 4.180 2.614 -11.173 1.00 0.00 H new ATOM 0 HZ PHE A 29 5.461 2.848 -9.081 1.00 0.00 H new ATOM 430 N THR A 30 -2.747 1.798 -9.394 1.00 0.00 N ATOM 431 CA THR A 30 -4.197 1.914 -9.421 1.00 0.00 C ATOM 432 C THR A 30 -4.860 0.873 -8.516 1.00 0.00 C ATOM 433 O THR A 30 -5.867 1.155 -7.862 1.00 0.00 O ATOM 434 CB THR A 30 -4.724 1.766 -10.859 1.00 0.00 C ATOM 435 OG1 THR A 30 -3.870 0.876 -11.600 1.00 0.00 O ATOM 436 CG2 THR A 30 -4.791 3.119 -11.553 1.00 0.00 C ATOM 0 H THR A 30 -2.328 1.567 -10.295 1.00 0.00 H new ATOM 0 HA THR A 30 -4.453 2.905 -9.045 1.00 0.00 H new ATOM 0 HB THR A 30 -5.731 1.352 -10.818 1.00 0.00 H new ATOM 0 HG1 THR A 30 -3.187 1.396 -12.073 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.166 2.989 -12.568 1.00 0.00 H new ATOM 0 HG22 THR A 30 -5.460 3.779 -11.000 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.795 3.560 -11.588 1.00 0.00 H new ATOM 444 N ASP A 31 -4.275 -0.319 -8.466 1.00 0.00 N ATOM 445 CA ASP A 31 -4.804 -1.404 -7.644 1.00 0.00 C ATOM 446 C ASP A 31 -4.525 -1.141 -6.172 1.00 0.00 C ATOM 447 O ASP A 31 -5.420 -1.231 -5.332 1.00 0.00 O ATOM 448 CB ASP A 31 -4.183 -2.744 -8.041 1.00 0.00 C ATOM 449 CG ASP A 31 -4.430 -3.098 -9.490 1.00 0.00 C ATOM 450 OD1 ASP A 31 -5.509 -3.640 -9.799 1.00 0.00 O ATOM 451 OD2 ASP A 31 -3.537 -2.843 -10.325 1.00 0.00 O ATOM 0 H ASP A 31 -3.431 -0.560 -8.987 1.00 0.00 H new ATOM 0 HA ASP A 31 -5.881 -1.449 -7.808 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -3.109 -2.710 -7.858 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -4.590 -3.530 -7.405 1.00 0.00 H new ATOM 455 N MET A 32 -3.277 -0.806 -5.868 1.00 0.00 N ATOM 456 CA MET A 32 -2.867 -0.547 -4.494 1.00 0.00 C ATOM 457 C MET A 32 -3.631 0.648 -3.939 1.00 0.00 C ATOM 458 O MET A 32 -4.104 0.615 -2.807 1.00 0.00 O ATOM 459 CB MET A 32 -1.354 -0.308 -4.428 1.00 0.00 C ATOM 460 CG MET A 32 -0.757 -0.540 -3.048 1.00 0.00 C ATOM 461 SD MET A 32 -1.158 0.759 -1.864 1.00 0.00 S ATOM 462 CE MET A 32 0.037 2.010 -2.310 1.00 0.00 C ATOM 0 H MET A 32 -2.530 -0.707 -6.556 1.00 0.00 H new ATOM 0 HA MET A 32 -3.100 -1.418 -3.882 1.00 0.00 H new ATOM 0 HB2 MET A 32 -0.860 -0.966 -5.143 1.00 0.00 H new ATOM 0 HB3 MET A 32 -1.143 0.716 -4.738 1.00 0.00 H new ATOM 0 HG2 MET A 32 -1.114 -1.495 -2.662 1.00 0.00 H new ATOM 0 HG3 MET A 32 0.327 -0.617 -3.138 1.00 0.00 H new ATOM 0 HE1 MET A 32 -0.015 2.833 -1.597 1.00 0.00 H new ATOM 0 HE2 MET A 32 1.038 1.579 -2.294 1.00 0.00 H new ATOM 0 HE3 MET A 32 -0.182 2.382 -3.311 1.00 0.00 H new ATOM 470 N HIS A 33 -3.781 1.685 -4.762 1.00 0.00 N ATOM 471 CA HIS A 33 -4.537 2.876 -4.378 1.00 0.00 C ATOM 472 C HIS A 33 -5.941 2.500 -3.923 1.00 0.00 C ATOM 473 O HIS A 33 -6.486 3.100 -3.004 1.00 0.00 O ATOM 474 CB HIS A 33 -4.632 3.857 -5.553 1.00 0.00 C ATOM 475 CG HIS A 33 -5.261 5.176 -5.200 1.00 0.00 C ATOM 476 ND1 HIS A 33 -6.624 5.360 -5.051 1.00 0.00 N ATOM 477 CD2 HIS A 33 -4.698 6.378 -4.948 1.00 0.00 C ATOM 478 CE1 HIS A 33 -6.862 6.616 -4.718 1.00 0.00 C ATOM 479 NE2 HIS A 33 -5.712 7.251 -4.652 1.00 0.00 N ATOM 0 H HIS A 33 -3.387 1.724 -5.702 1.00 0.00 H new ATOM 0 HA HIS A 33 -4.009 3.353 -3.552 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.631 4.037 -5.944 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -5.209 3.394 -6.354 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -7.334 4.639 -5.178 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.643 6.608 -4.975 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -7.834 7.048 -4.532 1.00 0.00 H new ATOM 487 N GLN A 34 -6.501 1.491 -4.562 1.00 0.00 N ATOM 488 CA GLN A 34 -7.863 1.068 -4.293 1.00 0.00 C ATOM 489 C GLN A 34 -7.929 0.348 -2.960 1.00 0.00 C ATOM 490 O GLN A 34 -8.732 0.692 -2.095 1.00 0.00 O ATOM 491 CB GLN A 34 -8.338 0.147 -5.417 1.00 0.00 C ATOM 492 CG GLN A 34 -9.766 -0.358 -5.265 1.00 0.00 C ATOM 493 CD GLN A 34 -10.192 -1.224 -6.436 1.00 0.00 C ATOM 494 OE1 GLN A 34 -9.367 -1.890 -7.063 1.00 0.00 O ATOM 495 NE2 GLN A 34 -11.481 -1.237 -6.729 1.00 0.00 N ATOM 0 H GLN A 34 -6.027 0.943 -5.280 1.00 0.00 H new ATOM 0 HA GLN A 34 -8.513 1.942 -4.247 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -8.254 0.679 -6.364 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -7.668 -0.711 -5.473 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -9.851 -0.930 -4.341 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -10.443 0.492 -5.177 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -12.133 -0.671 -6.186 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -11.823 -1.813 -7.498 1.00 0.00 H new ATOM 502 N TRP A 35 -7.059 -0.637 -2.807 1.00 0.00 N ATOM 503 CA TRP A 35 -6.997 -1.431 -1.587 1.00 0.00 C ATOM 504 C TRP A 35 -6.645 -0.558 -0.384 1.00 0.00 C ATOM 505 O TRP A 35 -7.302 -0.626 0.653 1.00 0.00 O ATOM 506 CB TRP A 35 -5.969 -2.559 -1.738 1.00 0.00 C ATOM 507 CG TRP A 35 -6.309 -3.549 -2.815 1.00 0.00 C ATOM 508 CD1 TRP A 35 -7.456 -3.597 -3.557 1.00 0.00 C ATOM 509 CD2 TRP A 35 -5.499 -4.643 -3.258 1.00 0.00 C ATOM 510 NE1 TRP A 35 -7.401 -4.645 -4.442 1.00 0.00 N ATOM 511 CE2 TRP A 35 -6.210 -5.304 -4.278 1.00 0.00 C ATOM 512 CE3 TRP A 35 -4.238 -5.123 -2.897 1.00 0.00 C ATOM 513 CZ2 TRP A 35 -5.702 -6.421 -4.936 1.00 0.00 C ATOM 514 CZ3 TRP A 35 -3.736 -6.233 -3.549 1.00 0.00 C ATOM 515 CH2 TRP A 35 -4.467 -6.871 -4.558 1.00 0.00 C ATOM 0 H TRP A 35 -6.380 -0.909 -3.518 1.00 0.00 H new ATOM 0 HA TRP A 35 -7.981 -1.868 -1.417 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -4.994 -2.123 -1.953 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -5.880 -3.086 -0.788 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -8.284 -2.911 -3.461 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -8.128 -4.893 -5.113 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -3.665 -4.635 -2.122 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -6.263 -6.914 -5.716 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -2.763 -6.615 -3.276 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -4.047 -7.737 -5.048 1.00 0.00 H new ATOM 525 N ILE A 36 -5.624 0.282 -0.537 1.00 0.00 N ATOM 526 CA ILE A 36 -5.143 1.112 0.562 1.00 0.00 C ATOM 527 C ILE A 36 -6.203 2.142 0.972 1.00 0.00 C ATOM 528 O ILE A 36 -6.367 2.432 2.152 1.00 0.00 O ATOM 529 CB ILE A 36 -3.786 1.792 0.201 1.00 0.00 C ATOM 530 CG1 ILE A 36 -2.989 2.173 1.458 1.00 0.00 C ATOM 531 CG2 ILE A 36 -3.980 3.013 -0.688 1.00 0.00 C ATOM 532 CD1 ILE A 36 -3.487 3.405 2.184 1.00 0.00 C ATOM 0 H ILE A 36 -5.114 0.405 -1.412 1.00 0.00 H new ATOM 0 HA ILE A 36 -4.962 0.467 1.422 1.00 0.00 H new ATOM 0 HB ILE A 36 -3.211 1.054 -0.359 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -3.006 1.331 2.150 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -1.948 2.332 1.175 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -3.010 3.456 -0.915 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.468 2.714 -1.615 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.601 3.745 -0.171 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -2.860 3.592 3.056 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -3.443 4.264 1.515 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -4.517 3.247 2.504 1.00 0.00 H new ATOM 543 N CYS A 37 -6.958 2.657 0.010 1.00 0.00 N ATOM 544 CA CYS A 37 -8.006 3.628 0.312 1.00 0.00 C ATOM 545 C CYS A 37 -9.251 2.935 0.849 1.00 0.00 C ATOM 546 O CYS A 37 -10.162 3.580 1.374 1.00 0.00 O ATOM 547 CB CYS A 37 -8.347 4.452 -0.927 1.00 0.00 C ATOM 548 SG CYS A 37 -7.015 5.550 -1.458 1.00 0.00 S ATOM 0 H CYS A 37 -6.867 2.422 -0.978 1.00 0.00 H new ATOM 0 HA CYS A 37 -7.631 4.301 1.084 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -8.596 3.776 -1.745 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -9.237 5.047 -0.723 1.00 0.00 H new ATOM 0 HG CYS A 37 -6.265 4.935 -2.324 1.00 0.00 H new ATOM 553 N ASP A 38 -9.284 1.618 0.726 1.00 0.00 N ATOM 554 CA ASP A 38 -10.419 0.837 1.191 1.00 0.00 C ATOM 555 C ASP A 38 -10.147 0.284 2.588 1.00 0.00 C ATOM 556 O ASP A 38 -11.022 -0.325 3.209 1.00 0.00 O ATOM 557 CB ASP A 38 -10.716 -0.302 0.208 1.00 0.00 C ATOM 558 CG ASP A 38 -12.039 -0.983 0.482 1.00 0.00 C ATOM 559 OD1 ASP A 38 -13.093 -0.318 0.366 1.00 0.00 O ATOM 560 OD2 ASP A 38 -12.038 -2.189 0.802 1.00 0.00 O ATOM 0 H ASP A 38 -8.536 1.066 0.307 1.00 0.00 H new ATOM 0 HA ASP A 38 -11.293 1.486 1.243 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -10.719 0.093 -0.808 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -9.915 -1.040 0.261 1.00 0.00 H new ATOM 564 N LEU A 39 -8.934 0.515 3.082 1.00 0.00 N ATOM 565 CA LEU A 39 -8.549 0.072 4.419 1.00 0.00 C ATOM 566 C LEU A 39 -9.445 0.711 5.466 1.00 0.00 C ATOM 567 O LEU A 39 -9.805 1.887 5.366 1.00 0.00 O ATOM 568 CB LEU A 39 -7.092 0.432 4.717 1.00 0.00 C ATOM 569 CG LEU A 39 -6.061 -0.174 3.767 1.00 0.00 C ATOM 570 CD1 LEU A 39 -4.652 0.215 4.189 1.00 0.00 C ATOM 571 CD2 LEU A 39 -6.206 -1.684 3.707 1.00 0.00 C ATOM 0 H LEU A 39 -8.199 1.008 2.575 1.00 0.00 H new ATOM 0 HA LEU A 39 -8.660 -1.012 4.455 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -6.991 1.517 4.692 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -6.857 0.113 5.733 1.00 0.00 H new ATOM 0 HG LEU A 39 -6.242 0.223 2.768 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -3.931 -0.226 3.500 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.554 1.300 4.171 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -4.460 -0.150 5.198 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -5.462 -2.094 3.024 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -6.056 -2.104 4.702 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -7.204 -1.940 3.352 1.00 0.00 H new ATOM 582 N GLU A 40 -9.789 -0.075 6.474 1.00 0.00 N ATOM 583 CA GLU A 40 -10.680 0.374 7.530 1.00 0.00 C ATOM 584 C GLU A 40 -10.004 1.446 8.373 1.00 0.00 C ATOM 585 O GLU A 40 -10.643 2.406 8.803 1.00 0.00 O ATOM 586 CB GLU A 40 -11.095 -0.808 8.410 1.00 0.00 C ATOM 587 CG GLU A 40 -12.179 -0.470 9.422 1.00 0.00 C ATOM 588 CD GLU A 40 -12.518 -1.637 10.325 1.00 0.00 C ATOM 589 OE1 GLU A 40 -13.184 -2.583 9.858 1.00 0.00 O ATOM 590 OE2 GLU A 40 -12.127 -1.611 11.511 1.00 0.00 O ATOM 0 H GLU A 40 -9.461 -1.035 6.582 1.00 0.00 H new ATOM 0 HA GLU A 40 -11.573 0.802 7.074 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -11.447 -1.618 7.771 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -10.218 -1.179 8.941 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -11.852 0.373 10.031 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -13.078 -0.152 8.893 1.00 0.00 H new ATOM 595 N ASP A 41 -8.702 1.291 8.593 1.00 0.00 N ATOM 596 CA ASP A 41 -7.966 2.242 9.407 1.00 0.00 C ATOM 597 C ASP A 41 -7.257 3.291 8.564 1.00 0.00 C ATOM 598 O ASP A 41 -6.632 4.204 9.106 1.00 0.00 O ATOM 599 CB ASP A 41 -6.973 1.549 10.342 1.00 0.00 C ATOM 600 CG ASP A 41 -5.913 0.746 9.627 1.00 0.00 C ATOM 601 OD1 ASP A 41 -6.268 -0.193 8.888 1.00 0.00 O ATOM 602 OD2 ASP A 41 -4.715 1.020 9.844 1.00 0.00 O ATOM 0 H ASP A 41 -8.143 0.523 8.222 1.00 0.00 H new ATOM 0 HA ASP A 41 -8.708 2.752 10.021 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -6.487 2.302 10.962 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -7.522 0.889 11.014 1.00 0.00 H new ATOM 606 N PHE A 42 -7.341 3.190 7.247 1.00 0.00 N ATOM 607 CA PHE A 42 -6.882 4.287 6.417 1.00 0.00 C ATOM 608 C PHE A 42 -7.924 5.393 6.416 1.00 0.00 C ATOM 609 O PHE A 42 -9.055 5.193 5.972 1.00 0.00 O ATOM 610 CB PHE A 42 -6.589 3.854 4.983 1.00 0.00 C ATOM 611 CG PHE A 42 -6.317 5.027 4.081 1.00 0.00 C ATOM 612 CD1 PHE A 42 -5.169 5.784 4.235 1.00 0.00 C ATOM 613 CD2 PHE A 42 -7.228 5.390 3.103 1.00 0.00 C ATOM 614 CE1 PHE A 42 -4.930 6.878 3.428 1.00 0.00 C ATOM 615 CE2 PHE A 42 -6.999 6.486 2.295 1.00 0.00 C ATOM 616 CZ PHE A 42 -5.847 7.230 2.458 1.00 0.00 C ATOM 0 H PHE A 42 -7.712 2.384 6.743 1.00 0.00 H new ATOM 0 HA PHE A 42 -5.945 4.648 6.842 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -5.729 3.185 4.976 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -7.436 3.288 4.595 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -4.451 5.516 4.996 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -8.129 4.809 2.971 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -4.027 7.457 3.555 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -7.719 6.761 1.538 1.00 0.00 H new ATOM 0 HZ PHE A 42 -5.664 8.087 1.827 1.00 0.00 H new ATOM 625 N ASP A 43 -7.539 6.551 6.925 1.00 0.00 N ATOM 626 CA ASP A 43 -8.429 7.700 6.979 1.00 0.00 C ATOM 627 C ASP A 43 -7.609 8.965 7.173 1.00 0.00 C ATOM 628 O ASP A 43 -7.410 9.425 8.299 1.00 0.00 O ATOM 629 CB ASP A 43 -9.449 7.546 8.114 1.00 0.00 C ATOM 630 CG ASP A 43 -10.610 8.511 7.982 1.00 0.00 C ATOM 631 OD1 ASP A 43 -10.516 9.647 8.490 1.00 0.00 O ATOM 632 OD2 ASP A 43 -11.629 8.138 7.365 1.00 0.00 O ATOM 0 H ASP A 43 -6.610 6.721 7.309 1.00 0.00 H new ATOM 0 HA ASP A 43 -8.979 7.766 6.040 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -9.828 6.524 8.122 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -8.952 7.709 9.070 1.00 0.00 H new ATOM 636 N ASP A 44 -7.103 9.500 6.072 1.00 0.00 N ATOM 637 CA ASP A 44 -6.264 10.691 6.115 1.00 0.00 C ATOM 638 C ASP A 44 -6.510 11.581 4.892 1.00 0.00 C ATOM 639 O ASP A 44 -7.259 12.553 4.979 1.00 0.00 O ATOM 640 CB ASP A 44 -4.782 10.300 6.236 1.00 0.00 C ATOM 641 CG ASP A 44 -3.836 11.455 5.948 1.00 0.00 C ATOM 642 OD1 ASP A 44 -3.815 12.424 6.732 1.00 0.00 O ATOM 643 OD2 ASP A 44 -3.108 11.394 4.938 1.00 0.00 O ATOM 0 H ASP A 44 -7.259 9.128 5.135 1.00 0.00 H new ATOM 0 HA ASP A 44 -6.533 11.270 6.999 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -4.592 9.925 7.242 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -4.570 9.484 5.546 1.00 0.00 H new ATOM 647 N ASP A 45 -5.913 11.244 3.752 1.00 0.00 N ATOM 648 CA ASP A 45 -6.087 12.051 2.543 1.00 0.00 C ATOM 649 C ASP A 45 -6.100 11.172 1.292 1.00 0.00 C ATOM 650 O ASP A 45 -5.053 10.715 0.838 1.00 0.00 O ATOM 651 CB ASP A 45 -4.973 13.099 2.420 1.00 0.00 C ATOM 652 CG ASP A 45 -5.289 14.167 1.394 1.00 0.00 C ATOM 653 OD1 ASP A 45 -5.544 13.820 0.228 1.00 0.00 O ATOM 654 OD2 ASP A 45 -5.292 15.363 1.755 1.00 0.00 O ATOM 0 H ASP A 45 -5.311 10.428 3.638 1.00 0.00 H new ATOM 0 HA ASP A 45 -7.047 12.560 2.626 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -4.812 13.569 3.390 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -4.041 12.603 2.148 1.00 0.00 H new ATOM 658 N PRO A 46 -7.285 10.927 0.717 1.00 0.00 N ATOM 659 CA PRO A 46 -7.429 10.128 -0.508 1.00 0.00 C ATOM 660 C PRO A 46 -7.101 10.915 -1.778 1.00 0.00 C ATOM 661 O PRO A 46 -7.233 10.400 -2.890 1.00 0.00 O ATOM 662 CB PRO A 46 -8.907 9.746 -0.494 1.00 0.00 C ATOM 663 CG PRO A 46 -9.582 10.868 0.220 1.00 0.00 C ATOM 664 CD PRO A 46 -8.589 11.396 1.225 1.00 0.00 C ATOM 0 HA PRO A 46 -6.742 9.282 -0.521 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -9.295 9.630 -1.506 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -9.066 8.798 0.019 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -9.879 11.650 -0.479 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -10.489 10.522 0.716 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -8.625 12.484 1.289 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -8.790 11.011 2.225 1.00 0.00 H new ATOM 669 N GLN A 47 -6.694 12.169 -1.617 1.00 0.00 N ATOM 670 CA GLN A 47 -6.448 13.044 -2.755 1.00 0.00 C ATOM 671 C GLN A 47 -4.952 13.225 -3.016 1.00 0.00 C ATOM 672 O GLN A 47 -4.525 13.336 -4.166 1.00 0.00 O ATOM 673 CB GLN A 47 -7.108 14.407 -2.517 1.00 0.00 C ATOM 674 CG GLN A 47 -6.871 15.409 -3.625 1.00 0.00 C ATOM 675 CD GLN A 47 -7.546 16.742 -3.364 1.00 0.00 C ATOM 676 OE1 GLN A 47 -8.685 16.714 -2.688 1.00 0.00 O flip ATOM 677 NE2 GLN A 47 -7.049 17.789 -3.778 1.00 0.00 N flip ATOM 0 H GLN A 47 -6.528 12.602 -0.709 1.00 0.00 H new ATOM 0 HA GLN A 47 -6.884 12.576 -3.637 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -8.182 14.263 -2.396 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -6.734 14.821 -1.581 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -5.799 15.566 -3.743 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -7.239 14.998 -4.565 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -6.170 17.767 -4.295 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -7.516 18.679 -3.604 1.00 0.00 H new ATOM 684 N ALA A 48 -4.158 13.259 -1.954 1.00 0.00 N ATOM 685 CA ALA A 48 -2.710 13.433 -2.085 1.00 0.00 C ATOM 686 C ALA A 48 -1.997 12.111 -2.274 1.00 0.00 C ATOM 687 O ALA A 48 -0.774 12.031 -2.146 1.00 0.00 O ATOM 688 CB ALA A 48 -2.126 14.123 -0.878 1.00 0.00 C ATOM 0 H ALA A 48 -4.487 13.169 -0.993 1.00 0.00 H new ATOM 0 HA ALA A 48 -2.559 14.051 -2.970 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.050 14.236 -1.009 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -2.583 15.106 -0.764 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -2.323 13.526 0.013 1.00 0.00 H new ATOM 694 N SER A 49 -2.756 11.081 -2.572 1.00 0.00 N ATOM 695 CA SER A 49 -2.198 9.770 -2.814 1.00 0.00 C ATOM 696 C SER A 49 -1.564 9.701 -4.201 1.00 0.00 C ATOM 697 O SER A 49 -1.902 8.829 -5.003 1.00 0.00 O ATOM 698 CB SER A 49 -3.308 8.738 -2.677 1.00 0.00 C ATOM 699 OG SER A 49 -4.502 9.214 -3.279 1.00 0.00 O ATOM 0 H SER A 49 -3.772 11.127 -2.653 1.00 0.00 H new ATOM 0 HA SER A 49 -1.414 9.564 -2.085 1.00 0.00 H new ATOM 0 HB2 SER A 49 -3.004 7.803 -3.147 1.00 0.00 H new ATOM 0 HB3 SER A 49 -3.485 8.522 -1.623 1.00 0.00 H new ATOM 0 HG SER A 49 -5.083 8.456 -3.497 1.00 0.00 H new ATOM 704 N ASN A 50 -0.661 10.638 -4.484 1.00 0.00 N ATOM 705 CA ASN A 50 0.005 10.679 -5.790 1.00 0.00 C ATOM 706 C ASN A 50 0.818 9.410 -6.057 1.00 0.00 C ATOM 707 O ASN A 50 1.079 8.625 -5.138 1.00 0.00 O ATOM 708 CB ASN A 50 0.902 11.915 -5.938 1.00 0.00 C ATOM 709 CG ASN A 50 2.027 11.962 -4.924 1.00 0.00 C ATOM 710 OD1 ASN A 50 3.064 11.316 -5.095 1.00 0.00 O ATOM 711 ND2 ASN A 50 1.845 12.759 -3.883 1.00 0.00 N ATOM 0 H ASN A 50 -0.374 11.372 -3.837 1.00 0.00 H new ATOM 0 HA ASN A 50 -0.789 10.741 -6.534 1.00 0.00 H new ATOM 0 HB2 ASN A 50 1.326 11.930 -6.942 1.00 0.00 H new ATOM 0 HB3 ASN A 50 0.292 12.813 -5.836 1.00 0.00 H new ATOM 0 HD21 ASN A 50 2.579 12.858 -3.182 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.971 13.274 -3.782 1.00 0.00 H new ATOM 717 N GLU A 51 1.223 9.219 -7.307 1.00 0.00 N ATOM 718 CA GLU A 51 1.868 7.981 -7.739 1.00 0.00 C ATOM 719 C GLU A 51 3.114 7.659 -6.908 1.00 0.00 C ATOM 720 O GLU A 51 3.288 6.525 -6.457 1.00 0.00 O ATOM 721 CB GLU A 51 2.225 8.069 -9.226 1.00 0.00 C ATOM 722 CG GLU A 51 2.838 6.798 -9.793 1.00 0.00 C ATOM 723 CD GLU A 51 3.027 6.863 -11.294 1.00 0.00 C ATOM 724 OE1 GLU A 51 4.039 7.433 -11.750 1.00 0.00 O ATOM 725 OE2 GLU A 51 2.155 6.355 -12.031 1.00 0.00 O ATOM 0 H GLU A 51 1.115 9.912 -8.047 1.00 0.00 H new ATOM 0 HA GLU A 51 1.159 7.168 -7.584 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.325 8.309 -9.791 1.00 0.00 H new ATOM 0 HB3 GLU A 51 2.923 8.893 -9.373 1.00 0.00 H new ATOM 0 HG2 GLU A 51 3.802 6.620 -9.316 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.199 5.950 -9.547 1.00 0.00 H new ATOM 730 N LYS A 52 3.963 8.654 -6.681 1.00 0.00 N ATOM 731 CA LYS A 52 5.218 8.425 -5.970 1.00 0.00 C ATOM 732 C LYS A 52 4.974 8.105 -4.499 1.00 0.00 C ATOM 733 O LYS A 52 5.751 7.373 -3.880 1.00 0.00 O ATOM 734 CB LYS A 52 6.159 9.616 -6.133 1.00 0.00 C ATOM 735 CG LYS A 52 6.637 9.783 -7.565 1.00 0.00 C ATOM 736 CD LYS A 52 7.841 10.702 -7.661 1.00 0.00 C ATOM 737 CE LYS A 52 8.429 10.687 -9.062 1.00 0.00 C ATOM 738 NZ LYS A 52 8.754 9.305 -9.509 1.00 0.00 N ATOM 0 H LYS A 52 3.809 9.619 -6.975 1.00 0.00 H new ATOM 0 HA LYS A 52 5.700 7.554 -6.414 1.00 0.00 H new ATOM 0 HB2 LYS A 52 5.649 10.525 -5.815 1.00 0.00 H new ATOM 0 HB3 LYS A 52 7.020 9.488 -5.478 1.00 0.00 H new ATOM 0 HG2 LYS A 52 6.893 8.807 -7.978 1.00 0.00 H new ATOM 0 HG3 LYS A 52 5.826 10.184 -8.173 1.00 0.00 H new ATOM 0 HD2 LYS A 52 7.549 11.718 -7.397 1.00 0.00 H new ATOM 0 HD3 LYS A 52 8.599 10.391 -6.942 1.00 0.00 H new ATOM 0 HE2 LYS A 52 7.722 11.138 -9.758 1.00 0.00 H new ATOM 0 HE3 LYS A 52 9.331 11.298 -9.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 9.454 9.344 -10.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 9.145 8.765 -8.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 7.890 8.839 -9.852 1.00 0.00 H new ATOM 748 N ILE A 53 3.893 8.644 -3.948 1.00 0.00 N ATOM 749 CA ILE A 53 3.435 8.250 -2.619 1.00 0.00 C ATOM 750 C ILE A 53 3.099 6.763 -2.608 1.00 0.00 C ATOM 751 O ILE A 53 3.536 6.016 -1.729 1.00 0.00 O ATOM 752 CB ILE A 53 2.194 9.071 -2.183 1.00 0.00 C ATOM 753 CG1 ILE A 53 2.620 10.439 -1.651 1.00 0.00 C ATOM 754 CG2 ILE A 53 1.367 8.329 -1.140 1.00 0.00 C ATOM 755 CD1 ILE A 53 3.436 10.364 -0.377 1.00 0.00 C ATOM 0 H ILE A 53 3.317 9.354 -4.399 1.00 0.00 H new ATOM 0 HA ILE A 53 4.239 8.450 -1.911 1.00 0.00 H new ATOM 0 HB ILE A 53 1.566 9.213 -3.063 1.00 0.00 H new ATOM 0 HG12 ILE A 53 3.202 10.953 -2.416 1.00 0.00 H new ATOM 0 HG13 ILE A 53 1.731 11.042 -1.469 1.00 0.00 H new ATOM 0 HG21 ILE A 53 0.506 8.936 -0.859 1.00 0.00 H new ATOM 0 HG22 ILE A 53 1.023 7.382 -1.555 1.00 0.00 H new ATOM 0 HG23 ILE A 53 1.979 8.138 -0.259 1.00 0.00 H new ATOM 0 HD11 ILE A 53 3.704 11.371 -0.057 1.00 0.00 H new ATOM 0 HD12 ILE A 53 2.849 9.879 0.403 1.00 0.00 H new ATOM 0 HD13 ILE A 53 4.343 9.788 -0.559 1.00 0.00 H new ATOM 766 N LEU A 54 2.343 6.337 -3.612 1.00 0.00 N ATOM 767 CA LEU A 54 1.963 4.941 -3.746 1.00 0.00 C ATOM 768 C LEU A 54 3.199 4.072 -3.959 1.00 0.00 C ATOM 769 O LEU A 54 3.266 2.945 -3.474 1.00 0.00 O ATOM 770 CB LEU A 54 0.988 4.762 -4.912 1.00 0.00 C ATOM 771 CG LEU A 54 -0.277 5.621 -4.842 1.00 0.00 C ATOM 772 CD1 LEU A 54 -1.137 5.398 -6.074 1.00 0.00 C ATOM 773 CD2 LEU A 54 -1.067 5.322 -3.573 1.00 0.00 C ATOM 0 H LEU A 54 1.981 6.944 -4.348 1.00 0.00 H new ATOM 0 HA LEU A 54 1.469 4.629 -2.826 1.00 0.00 H new ATOM 0 HB2 LEU A 54 1.511 4.990 -5.841 1.00 0.00 H new ATOM 0 HB3 LEU A 54 0.694 3.714 -4.961 1.00 0.00 H new ATOM 0 HG LEU A 54 0.022 6.669 -4.814 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -2.033 6.016 -6.009 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -0.572 5.670 -6.966 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -1.424 4.348 -6.132 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -1.961 5.945 -3.546 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -1.356 4.271 -3.563 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -0.449 5.536 -2.701 1.00 0.00 H new ATOM 784 N GLU A 55 4.176 4.610 -4.683 1.00 0.00 N ATOM 785 CA GLU A 55 5.423 3.902 -4.943 1.00 0.00 C ATOM 786 C GLU A 55 6.160 3.601 -3.644 1.00 0.00 C ATOM 787 O GLU A 55 6.644 2.493 -3.449 1.00 0.00 O ATOM 788 CB GLU A 55 6.325 4.710 -5.878 1.00 0.00 C ATOM 789 CG GLU A 55 7.645 4.019 -6.186 1.00 0.00 C ATOM 790 CD GLU A 55 8.538 4.841 -7.087 1.00 0.00 C ATOM 791 OE1 GLU A 55 9.266 5.716 -6.573 1.00 0.00 O ATOM 792 OE2 GLU A 55 8.517 4.619 -8.316 1.00 0.00 O ATOM 0 H GLU A 55 4.126 5.539 -5.102 1.00 0.00 H new ATOM 0 HA GLU A 55 5.172 2.959 -5.428 1.00 0.00 H new ATOM 0 HB2 GLU A 55 5.794 4.897 -6.812 1.00 0.00 H new ATOM 0 HB3 GLU A 55 6.528 5.681 -5.426 1.00 0.00 H new ATOM 0 HG2 GLU A 55 8.169 3.813 -5.253 1.00 0.00 H new ATOM 0 HG3 GLU A 55 7.445 3.057 -6.659 1.00 0.00 H new ATOM 797 N ALA A 56 6.225 4.583 -2.751 1.00 0.00 N ATOM 798 CA ALA A 56 6.906 4.412 -1.469 1.00 0.00 C ATOM 799 C ALA A 56 6.302 3.252 -0.681 1.00 0.00 C ATOM 800 O ALA A 56 7.009 2.514 0.009 1.00 0.00 O ATOM 801 CB ALA A 56 6.830 5.697 -0.661 1.00 0.00 C ATOM 0 H ALA A 56 5.815 5.506 -2.890 1.00 0.00 H new ATOM 0 HA ALA A 56 7.953 4.179 -1.665 1.00 0.00 H new ATOM 0 HB1 ALA A 56 7.340 5.558 0.292 1.00 0.00 H new ATOM 0 HB2 ALA A 56 7.309 6.504 -1.215 1.00 0.00 H new ATOM 0 HB3 ALA A 56 5.786 5.952 -0.480 1.00 0.00 H new ATOM 807 N ILE A 57 4.993 3.093 -0.807 1.00 0.00 N ATOM 808 CA ILE A 57 4.269 2.024 -0.132 1.00 0.00 C ATOM 809 C ILE A 57 4.427 0.705 -0.894 1.00 0.00 C ATOM 810 O ILE A 57 4.417 -0.376 -0.313 1.00 0.00 O ATOM 811 CB ILE A 57 2.773 2.387 -0.014 1.00 0.00 C ATOM 812 CG1 ILE A 57 2.626 3.773 0.624 1.00 0.00 C ATOM 813 CG2 ILE A 57 2.016 1.345 0.797 1.00 0.00 C ATOM 814 CD1 ILE A 57 1.205 4.282 0.651 1.00 0.00 C ATOM 0 H ILE A 57 4.403 3.699 -1.378 1.00 0.00 H new ATOM 0 HA ILE A 57 4.686 1.902 0.868 1.00 0.00 H new ATOM 0 HB ILE A 57 2.342 2.405 -1.015 1.00 0.00 H new ATOM 0 HG12 ILE A 57 3.009 3.736 1.644 1.00 0.00 H new ATOM 0 HG13 ILE A 57 3.246 4.483 0.077 1.00 0.00 H new ATOM 0 HG21 ILE A 57 0.965 1.628 0.863 1.00 0.00 H new ATOM 0 HG22 ILE A 57 2.100 0.373 0.310 1.00 0.00 H new ATOM 0 HG23 ILE A 57 2.439 1.286 1.800 1.00 0.00 H new ATOM 0 HD11 ILE A 57 1.180 5.267 1.117 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.824 4.353 -0.368 1.00 0.00 H new ATOM 0 HD13 ILE A 57 0.583 3.594 1.224 1.00 0.00 H new ATOM 825 N LEU A 58 4.591 0.808 -2.200 1.00 0.00 N ATOM 826 CA LEU A 58 4.779 -0.364 -3.041 1.00 0.00 C ATOM 827 C LEU A 58 6.193 -0.918 -2.850 1.00 0.00 C ATOM 828 O LEU A 58 6.402 -2.129 -2.824 1.00 0.00 O ATOM 829 CB LEU A 58 4.526 0.024 -4.508 1.00 0.00 C ATOM 830 CG LEU A 58 4.019 -1.092 -5.436 1.00 0.00 C ATOM 831 CD1 LEU A 58 5.117 -2.091 -5.753 1.00 0.00 C ATOM 832 CD2 LEU A 58 2.815 -1.797 -4.821 1.00 0.00 C ATOM 0 H LEU A 58 4.598 1.694 -2.705 1.00 0.00 H new ATOM 0 HA LEU A 58 4.072 -1.145 -2.760 1.00 0.00 H new ATOM 0 HB2 LEU A 58 3.801 0.838 -4.525 1.00 0.00 H new ATOM 0 HB3 LEU A 58 5.455 0.416 -4.922 1.00 0.00 H new ATOM 0 HG LEU A 58 3.710 -0.629 -6.373 1.00 0.00 H new ATOM 0 HD11 LEU A 58 4.725 -2.866 -6.411 1.00 0.00 H new ATOM 0 HD12 LEU A 58 5.943 -1.579 -6.247 1.00 0.00 H new ATOM 0 HD13 LEU A 58 5.473 -2.546 -4.829 1.00 0.00 H new ATOM 0 HD21 LEU A 58 2.471 -2.583 -5.493 1.00 0.00 H new ATOM 0 HD22 LEU A 58 3.100 -2.236 -3.865 1.00 0.00 H new ATOM 0 HD23 LEU A 58 2.012 -1.077 -4.665 1.00 0.00 H new ATOM 843 N LEU A 59 7.156 -0.015 -2.685 1.00 0.00 N ATOM 844 CA LEU A 59 8.557 -0.392 -2.510 1.00 0.00 C ATOM 845 C LEU A 59 8.764 -1.235 -1.257 1.00 0.00 C ATOM 846 O LEU A 59 9.511 -2.213 -1.278 1.00 0.00 O ATOM 847 CB LEU A 59 9.446 0.850 -2.438 1.00 0.00 C ATOM 848 CG LEU A 59 9.510 1.686 -3.718 1.00 0.00 C ATOM 849 CD1 LEU A 59 10.382 2.913 -3.514 1.00 0.00 C ATOM 850 CD2 LEU A 59 10.034 0.852 -4.876 1.00 0.00 C ATOM 0 H LEU A 59 6.990 0.991 -2.669 1.00 0.00 H new ATOM 0 HA LEU A 59 8.836 -0.990 -3.377 1.00 0.00 H new ATOM 0 HB2 LEU A 59 9.089 1.485 -1.627 1.00 0.00 H new ATOM 0 HB3 LEU A 59 10.457 0.538 -2.177 1.00 0.00 H new ATOM 0 HG LEU A 59 8.500 2.017 -3.959 1.00 0.00 H new ATOM 0 HD11 LEU A 59 10.414 3.494 -4.436 1.00 0.00 H new ATOM 0 HD12 LEU A 59 9.967 3.525 -2.714 1.00 0.00 H new ATOM 0 HD13 LEU A 59 11.392 2.601 -3.246 1.00 0.00 H new ATOM 0 HD21 LEU A 59 10.072 1.464 -5.777 1.00 0.00 H new ATOM 0 HD22 LEU A 59 11.035 0.490 -4.640 1.00 0.00 H new ATOM 0 HD23 LEU A 59 9.371 0.003 -5.042 1.00 0.00 H new ATOM 861 N VAL A 60 8.106 -0.860 -0.165 1.00 0.00 N ATOM 862 CA VAL A 60 8.238 -1.607 1.082 1.00 0.00 C ATOM 863 C VAL A 60 7.566 -2.978 0.947 1.00 0.00 C ATOM 864 O VAL A 60 8.039 -3.971 1.500 1.00 0.00 O ATOM 865 CB VAL A 60 7.664 -0.827 2.297 1.00 0.00 C ATOM 866 CG1 VAL A 60 6.192 -0.513 2.115 1.00 0.00 C ATOM 867 CG2 VAL A 60 7.891 -1.590 3.593 1.00 0.00 C ATOM 0 H VAL A 60 7.483 -0.054 -0.117 1.00 0.00 H new ATOM 0 HA VAL A 60 9.302 -1.748 1.272 1.00 0.00 H new ATOM 0 HB VAL A 60 8.201 0.119 2.356 1.00 0.00 H new ATOM 0 HG11 VAL A 60 5.826 0.033 2.985 1.00 0.00 H new ATOM 0 HG12 VAL A 60 6.058 0.096 1.221 1.00 0.00 H new ATOM 0 HG13 VAL A 60 5.632 -1.442 2.008 1.00 0.00 H new ATOM 0 HG21 VAL A 60 7.480 -1.021 4.427 1.00 0.00 H new ATOM 0 HG22 VAL A 60 7.396 -2.560 3.536 1.00 0.00 H new ATOM 0 HG23 VAL A 60 8.960 -1.737 3.746 1.00 0.00 H new ATOM 877 N TRP A 61 6.488 -3.027 0.171 1.00 0.00 N ATOM 878 CA TRP A 61 5.806 -4.282 -0.119 1.00 0.00 C ATOM 879 C TRP A 61 6.747 -5.198 -0.905 1.00 0.00 C ATOM 880 O TRP A 61 6.865 -6.386 -0.610 1.00 0.00 O ATOM 881 CB TRP A 61 4.527 -4.001 -0.922 1.00 0.00 C ATOM 882 CG TRP A 61 3.539 -5.134 -0.949 1.00 0.00 C ATOM 883 CD1 TRP A 61 3.751 -6.433 -0.583 1.00 0.00 C ATOM 884 CD2 TRP A 61 2.174 -5.058 -1.375 1.00 0.00 C ATOM 885 NE1 TRP A 61 2.604 -7.167 -0.759 1.00 0.00 N ATOM 886 CE2 TRP A 61 1.621 -6.344 -1.241 1.00 0.00 C ATOM 887 CE3 TRP A 61 1.366 -4.024 -1.856 1.00 0.00 C ATOM 888 CZ2 TRP A 61 0.299 -6.623 -1.572 1.00 0.00 C ATOM 889 CZ3 TRP A 61 0.054 -4.303 -2.182 1.00 0.00 C ATOM 890 CH2 TRP A 61 -0.469 -5.593 -2.038 1.00 0.00 C ATOM 0 H TRP A 61 6.067 -2.209 -0.269 1.00 0.00 H new ATOM 0 HA TRP A 61 5.528 -4.777 0.811 1.00 0.00 H new ATOM 0 HB2 TRP A 61 4.038 -3.121 -0.504 1.00 0.00 H new ATOM 0 HB3 TRP A 61 4.805 -3.755 -1.947 1.00 0.00 H new ATOM 0 HD1 TRP A 61 4.685 -6.826 -0.209 1.00 0.00 H new ATOM 0 HE1 TRP A 61 2.501 -8.163 -0.563 1.00 0.00 H new ATOM 0 HE3 TRP A 61 1.761 -3.025 -1.970 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 -0.106 -7.618 -1.465 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 -0.580 -3.512 -2.555 1.00 0.00 H new ATOM 0 HH2 TRP A 61 -1.500 -5.778 -2.300 1.00 0.00 H new ATOM 900 N LEU A 62 7.430 -4.619 -1.890 1.00 0.00 N ATOM 901 CA LEU A 62 8.398 -5.345 -2.707 1.00 0.00 C ATOM 902 C LEU A 62 9.524 -5.926 -1.854 1.00 0.00 C ATOM 903 O LEU A 62 9.899 -7.090 -2.009 1.00 0.00 O ATOM 904 CB LEU A 62 9.011 -4.414 -3.757 1.00 0.00 C ATOM 905 CG LEU A 62 8.059 -3.907 -4.840 1.00 0.00 C ATOM 906 CD1 LEU A 62 8.738 -2.836 -5.682 1.00 0.00 C ATOM 907 CD2 LEU A 62 7.595 -5.058 -5.720 1.00 0.00 C ATOM 0 H LEU A 62 7.328 -3.636 -2.143 1.00 0.00 H new ATOM 0 HA LEU A 62 7.864 -6.161 -3.194 1.00 0.00 H new ATOM 0 HB2 LEU A 62 9.439 -3.552 -3.244 1.00 0.00 H new ATOM 0 HB3 LEU A 62 9.835 -4.938 -4.242 1.00 0.00 H new ATOM 0 HG LEU A 62 7.186 -3.468 -4.357 1.00 0.00 H new ATOM 0 HD11 LEU A 62 8.048 -2.484 -6.449 1.00 0.00 H new ATOM 0 HD12 LEU A 62 9.028 -2.001 -5.044 1.00 0.00 H new ATOM 0 HD13 LEU A 62 9.625 -3.255 -6.157 1.00 0.00 H new ATOM 0 HD21 LEU A 62 6.918 -4.680 -6.486 1.00 0.00 H new ATOM 0 HD22 LEU A 62 8.458 -5.523 -6.196 1.00 0.00 H new ATOM 0 HD23 LEU A 62 7.076 -5.797 -5.109 1.00 0.00 H new ATOM 918 N ASP A 63 10.057 -5.105 -0.957 1.00 0.00 N ATOM 919 CA ASP A 63 11.232 -5.472 -0.173 1.00 0.00 C ATOM 920 C ASP A 63 10.905 -6.547 0.862 1.00 0.00 C ATOM 921 O ASP A 63 11.702 -7.453 1.102 1.00 0.00 O ATOM 922 CB ASP A 63 11.811 -4.232 0.510 1.00 0.00 C ATOM 923 CG ASP A 63 13.138 -4.502 1.188 1.00 0.00 C ATOM 924 OD1 ASP A 63 14.142 -4.703 0.475 1.00 0.00 O ATOM 925 OD2 ASP A 63 13.188 -4.502 2.433 1.00 0.00 O ATOM 0 H ASP A 63 9.692 -4.175 -0.753 1.00 0.00 H new ATOM 0 HA ASP A 63 11.975 -5.888 -0.854 1.00 0.00 H new ATOM 0 HB2 ASP A 63 11.940 -3.442 -0.230 1.00 0.00 H new ATOM 0 HB3 ASP A 63 11.099 -3.864 1.249 1.00 0.00 H new ATOM 929 N GLU A 64 9.724 -6.451 1.461 1.00 0.00 N ATOM 930 CA GLU A 64 9.289 -7.426 2.457 1.00 0.00 C ATOM 931 C GLU A 64 8.862 -8.735 1.802 1.00 0.00 C ATOM 932 O GLU A 64 8.827 -9.782 2.451 1.00 0.00 O ATOM 933 CB GLU A 64 8.138 -6.863 3.292 1.00 0.00 C ATOM 934 CG GLU A 64 8.550 -5.713 4.196 1.00 0.00 C ATOM 935 CD GLU A 64 9.564 -6.130 5.240 1.00 0.00 C ATOM 936 OE1 GLU A 64 9.150 -6.583 6.329 1.00 0.00 O ATOM 937 OE2 GLU A 64 10.775 -6.004 4.984 1.00 0.00 O ATOM 0 H GLU A 64 9.050 -5.709 1.275 1.00 0.00 H new ATOM 0 HA GLU A 64 10.137 -7.631 3.110 1.00 0.00 H new ATOM 0 HB2 GLU A 64 7.347 -6.524 2.623 1.00 0.00 H new ATOM 0 HB3 GLU A 64 7.718 -7.662 3.903 1.00 0.00 H new ATOM 0 HG2 GLU A 64 8.968 -4.910 3.589 1.00 0.00 H new ATOM 0 HG3 GLU A 64 7.667 -5.311 4.692 1.00 0.00 H new ATOM 942 N ALA A 65 8.535 -8.674 0.517 1.00 0.00 N ATOM 943 CA ALA A 65 8.149 -9.862 -0.230 1.00 0.00 C ATOM 944 C ALA A 65 9.381 -10.623 -0.694 1.00 0.00 C ATOM 945 O ALA A 65 9.605 -11.764 -0.292 1.00 0.00 O ATOM 946 CB ALA A 65 7.272 -9.491 -1.419 1.00 0.00 C ATOM 0 H ALA A 65 8.530 -7.813 -0.029 1.00 0.00 H new ATOM 0 HA ALA A 65 7.572 -10.508 0.431 1.00 0.00 H new ATOM 0 HB1 ALA A 65 6.995 -10.394 -1.963 1.00 0.00 H new ATOM 0 HB2 ALA A 65 6.371 -8.991 -1.064 1.00 0.00 H new ATOM 0 HB3 ALA A 65 7.821 -8.822 -2.082 1.00 0.00 H new