USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=10 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 HD1:sc= 0.516 K(o=2.4,f=-3.4!) USER MOD Set 1.2: A 49 SER OG : rot -49:sc= 1.88 USER MOD Single : A 4 LYS NZ :NH3+ 162:sc= 1.24 (180deg=0.995) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0.0112 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 180:sc= 0.011 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl 173:sc= -2.91! (180deg=-3!) USER MOD Single : A 34 GLN : amide:sc= -0.0802 X(o=-0.08,f=-0.052) USER MOD Single : A 37 CYS SG : rot -29:sc= 0.0131 USER MOD Single : A 47 GLN : amide:sc= -0.0885 X(o=-0.089,f=-0.57) USER MOD Single : A 50 ASN : amide:sc=-0.00376 K(o=-0.0038,f=-0.62) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N GLY A 2 -5.614 7.840 11.209 1.00 0.00 N ATOM 19 CA GLY A 2 -5.171 6.466 11.098 1.00 0.00 C ATOM 20 C GLY A 2 -3.805 6.392 10.459 1.00 0.00 C ATOM 21 O GLY A 2 -2.870 7.044 10.918 1.00 0.00 O ATOM 0 HA2 GLY A 2 -5.140 6.008 12.087 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -5.886 5.896 10.505 1.00 0.00 H new ATOM 25 N LEU A 3 -3.681 5.600 9.408 1.00 0.00 N ATOM 26 CA LEU A 3 -2.461 5.580 8.613 1.00 0.00 C ATOM 27 C LEU A 3 -2.404 6.817 7.721 1.00 0.00 C ATOM 28 O LEU A 3 -3.403 7.185 7.101 1.00 0.00 O ATOM 29 CB LEU A 3 -2.400 4.319 7.745 1.00 0.00 C ATOM 30 CG LEU A 3 -2.413 2.989 8.504 1.00 0.00 C ATOM 31 CD1 LEU A 3 -2.417 1.824 7.527 1.00 0.00 C ATOM 32 CD2 LEU A 3 -1.220 2.896 9.444 1.00 0.00 C ATOM 0 H LEU A 3 -4.408 4.962 9.084 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.608 5.579 9.292 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.246 4.332 7.058 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.495 4.361 7.138 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.322 2.942 9.103 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.426 0.885 8.080 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.304 1.882 6.896 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.524 1.869 6.904 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.248 1.944 9.974 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.297 2.964 8.868 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.260 3.713 10.164 1.00 0.00 H new ATOM 43 N LYS A 4 -1.246 7.464 7.675 1.00 0.00 N ATOM 44 CA LYS A 4 -1.051 8.619 6.800 1.00 0.00 C ATOM 45 C LYS A 4 -0.401 8.155 5.507 1.00 0.00 C ATOM 46 O LYS A 4 0.014 7.005 5.410 1.00 0.00 O ATOM 47 CB LYS A 4 -0.152 9.687 7.433 1.00 0.00 C ATOM 48 CG LYS A 4 0.058 9.536 8.922 1.00 0.00 C ATOM 49 CD LYS A 4 -1.220 9.729 9.711 1.00 0.00 C ATOM 50 CE LYS A 4 -0.962 9.542 11.197 1.00 0.00 C ATOM 51 NZ LYS A 4 -0.481 8.167 11.495 1.00 0.00 N ATOM 0 H LYS A 4 -0.429 7.212 8.230 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.031 9.062 6.621 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.819 9.664 6.939 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.585 10.668 7.239 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.463 8.546 9.130 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.800 10.261 9.256 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.620 10.726 9.528 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -1.973 9.017 9.374 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.223 10.269 11.534 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.878 9.737 11.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.031 8.152 12.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.286 7.508 11.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 0.210 7.877 10.774 1.00 0.00 H new ATOM 61 N TRP A 5 -0.268 9.041 4.532 1.00 0.00 N ATOM 62 CA TRP A 5 0.451 8.699 3.313 1.00 0.00 C ATOM 63 C TRP A 5 1.949 8.678 3.570 1.00 0.00 C ATOM 64 O TRP A 5 2.717 8.087 2.813 1.00 0.00 O ATOM 65 CB TRP A 5 0.119 9.672 2.189 1.00 0.00 C ATOM 66 CG TRP A 5 -1.250 9.460 1.634 1.00 0.00 C ATOM 67 CD1 TRP A 5 -2.271 10.360 1.598 1.00 0.00 C ATOM 68 CD2 TRP A 5 -1.754 8.252 1.050 1.00 0.00 C ATOM 69 NE1 TRP A 5 -3.373 9.790 1.016 1.00 0.00 N ATOM 70 CE2 TRP A 5 -3.083 8.497 0.673 1.00 0.00 C ATOM 71 CE3 TRP A 5 -1.206 6.988 0.804 1.00 0.00 C ATOM 72 CZ2 TRP A 5 -3.876 7.525 0.067 1.00 0.00 C ATOM 73 CZ3 TRP A 5 -1.994 6.027 0.203 1.00 0.00 C ATOM 74 CH2 TRP A 5 -3.315 6.301 -0.162 1.00 0.00 C ATOM 0 H TRP A 5 -0.642 9.989 4.558 1.00 0.00 H new ATOM 0 HA TRP A 5 0.134 7.703 3.002 1.00 0.00 H new ATOM 0 HB2 TRP A 5 0.203 10.693 2.561 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.852 9.563 1.390 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -2.220 11.372 1.972 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -4.268 10.255 0.863 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -0.185 6.768 1.079 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -4.899 7.732 -0.212 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -1.583 5.047 0.012 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -3.904 5.529 -0.635 1.00 0.00 H new ATOM 84 N THR A 6 2.349 9.325 4.651 1.00 0.00 N ATOM 85 CA THR A 6 3.735 9.320 5.074 1.00 0.00 C ATOM 86 C THR A 6 4.054 8.020 5.822 1.00 0.00 C ATOM 87 O THR A 6 5.218 7.682 6.048 1.00 0.00 O ATOM 88 CB THR A 6 4.034 10.540 5.969 1.00 0.00 C ATOM 89 OG1 THR A 6 3.500 11.726 5.363 1.00 0.00 O ATOM 90 CG2 THR A 6 5.529 10.712 6.173 1.00 0.00 C ATOM 0 H THR A 6 1.727 9.863 5.254 1.00 0.00 H new ATOM 0 HA THR A 6 4.368 9.381 4.188 1.00 0.00 H new ATOM 0 HB THR A 6 3.566 10.374 6.939 1.00 0.00 H new ATOM 0 HG1 THR A 6 3.690 12.499 5.934 1.00 0.00 H new ATOM 0 HG21 THR A 6 5.712 11.579 6.808 1.00 0.00 H new ATOM 0 HG22 THR A 6 5.936 9.821 6.650 1.00 0.00 H new ATOM 0 HG23 THR A 6 6.013 10.860 5.208 1.00 0.00 H new ATOM 98 N ASP A 7 3.007 7.275 6.169 1.00 0.00 N ATOM 99 CA ASP A 7 3.164 5.995 6.857 1.00 0.00 C ATOM 100 C ASP A 7 3.373 4.876 5.848 1.00 0.00 C ATOM 101 O ASP A 7 2.679 3.862 5.882 1.00 0.00 O ATOM 102 CB ASP A 7 1.935 5.663 7.716 1.00 0.00 C ATOM 103 CG ASP A 7 1.792 6.538 8.944 1.00 0.00 C ATOM 104 OD1 ASP A 7 2.798 7.117 9.395 1.00 0.00 O ATOM 105 OD2 ASP A 7 0.667 6.634 9.481 1.00 0.00 O ATOM 0 H ASP A 7 2.038 7.536 5.985 1.00 0.00 H new ATOM 0 HA ASP A 7 4.035 6.081 7.507 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.038 5.762 7.104 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.993 4.621 8.029 1.00 0.00 H new ATOM 109 N SER A 8 4.336 5.054 4.956 1.00 0.00 N ATOM 110 CA SER A 8 4.579 4.088 3.893 1.00 0.00 C ATOM 111 C SER A 8 4.992 2.730 4.452 1.00 0.00 C ATOM 112 O SER A 8 4.707 1.694 3.855 1.00 0.00 O ATOM 113 CB SER A 8 5.635 4.621 2.929 1.00 0.00 C ATOM 114 OG SER A 8 6.732 5.190 3.623 1.00 0.00 O ATOM 0 H SER A 8 4.963 5.859 4.946 1.00 0.00 H new ATOM 0 HA SER A 8 3.646 3.945 3.348 1.00 0.00 H new ATOM 0 HB2 SER A 8 5.988 3.811 2.290 1.00 0.00 H new ATOM 0 HB3 SER A 8 5.188 5.371 2.276 1.00 0.00 H new ATOM 0 HG SER A 8 7.391 5.520 2.978 1.00 0.00 H new ATOM 119 N ARG A 9 5.638 2.737 5.613 1.00 0.00 N ATOM 120 CA ARG A 9 6.046 1.499 6.259 1.00 0.00 C ATOM 121 C ARG A 9 4.833 0.805 6.857 1.00 0.00 C ATOM 122 O ARG A 9 4.551 -0.354 6.555 1.00 0.00 O ATOM 123 CB ARG A 9 7.070 1.773 7.360 1.00 0.00 C ATOM 124 CG ARG A 9 7.519 0.521 8.102 1.00 0.00 C ATOM 125 CD ARG A 9 8.415 -0.347 7.241 1.00 0.00 C ATOM 126 NE ARG A 9 9.663 0.336 6.911 1.00 0.00 N ATOM 127 CZ ARG A 9 10.591 -0.154 6.093 1.00 0.00 C ATOM 128 NH1 ARG A 9 10.430 -1.351 5.538 1.00 0.00 N ATOM 129 NH2 ARG A 9 11.682 0.554 5.838 1.00 0.00 N ATOM 0 H ARG A 9 5.889 3.584 6.123 1.00 0.00 H new ATOM 0 HA ARG A 9 6.504 0.856 5.508 1.00 0.00 H new ATOM 0 HB2 ARG A 9 7.942 2.257 6.921 1.00 0.00 H new ATOM 0 HB3 ARG A 9 6.642 2.475 8.076 1.00 0.00 H new ATOM 0 HG2 ARG A 9 8.051 0.806 9.009 1.00 0.00 H new ATOM 0 HG3 ARG A 9 6.645 -0.052 8.412 1.00 0.00 H new ATOM 0 HD2 ARG A 9 8.635 -1.277 7.765 1.00 0.00 H new ATOM 0 HD3 ARG A 9 7.891 -0.615 6.323 1.00 0.00 H new ATOM 0 HE ARG A 9 9.834 1.248 7.335 1.00 0.00 H new ATOM 0 HH11 ARG A 9 9.593 -1.898 5.739 1.00 0.00 H new ATOM 0 HH12 ARG A 9 11.144 -1.723 4.911 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.807 1.470 6.268 1.00 0.00 H new ATOM 0 HH22 ARG A 9 12.396 0.183 5.212 1.00 0.00 H new ATOM 140 N GLU A 10 4.118 1.539 7.694 1.00 0.00 N ATOM 141 CA GLU A 10 2.939 1.031 8.368 1.00 0.00 C ATOM 142 C GLU A 10 1.895 0.563 7.356 1.00 0.00 C ATOM 143 O GLU A 10 1.256 -0.473 7.544 1.00 0.00 O ATOM 144 CB GLU A 10 2.347 2.109 9.288 1.00 0.00 C ATOM 145 CG GLU A 10 3.273 2.545 10.425 1.00 0.00 C ATOM 146 CD GLU A 10 4.259 3.645 10.045 1.00 0.00 C ATOM 147 OE1 GLU A 10 4.571 3.803 8.846 1.00 0.00 O ATOM 148 OE2 GLU A 10 4.736 4.356 10.959 1.00 0.00 O ATOM 0 H GLU A 10 4.342 2.507 7.924 1.00 0.00 H new ATOM 0 HA GLU A 10 3.233 0.174 8.975 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.092 2.982 8.688 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.417 1.734 9.716 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.665 2.891 11.261 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.832 1.677 10.776 1.00 0.00 H new ATOM 153 N ILE A 11 1.743 1.317 6.273 1.00 0.00 N ATOM 154 CA ILE A 11 0.816 0.943 5.212 1.00 0.00 C ATOM 155 C ILE A 11 1.334 -0.266 4.437 1.00 0.00 C ATOM 156 O ILE A 11 0.575 -1.186 4.129 1.00 0.00 O ATOM 157 CB ILE A 11 0.560 2.106 4.232 1.00 0.00 C ATOM 158 CG1 ILE A 11 -0.205 3.231 4.929 1.00 0.00 C ATOM 159 CG2 ILE A 11 -0.204 1.619 3.010 1.00 0.00 C ATOM 160 CD1 ILE A 11 -0.548 4.386 4.015 1.00 0.00 C ATOM 0 H ILE A 11 2.248 2.188 6.107 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.127 0.688 5.696 1.00 0.00 H new ATOM 0 HB ILE A 11 1.523 2.495 3.901 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.125 2.827 5.351 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.391 3.603 5.762 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.375 2.454 2.331 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.377 0.850 2.501 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.162 1.203 3.322 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.090 5.146 4.577 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.369 4.817 3.613 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.171 4.029 3.195 1.00 0.00 H new ATOM 171 N GLY A 12 2.628 -0.262 4.135 1.00 0.00 N ATOM 172 CA GLY A 12 3.227 -1.364 3.404 1.00 0.00 C ATOM 173 C GLY A 12 3.042 -2.688 4.112 1.00 0.00 C ATOM 174 O GLY A 12 2.646 -3.682 3.498 1.00 0.00 O ATOM 0 H GLY A 12 3.274 0.487 4.384 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.785 -1.421 2.409 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.291 -1.172 3.269 1.00 0.00 H new ATOM 178 N GLU A 13 3.296 -2.692 5.416 1.00 0.00 N ATOM 179 CA GLU A 13 3.122 -3.891 6.218 1.00 0.00 C ATOM 180 C GLU A 13 1.649 -4.287 6.276 1.00 0.00 C ATOM 181 O GLU A 13 1.325 -5.472 6.337 1.00 0.00 O ATOM 182 CB GLU A 13 3.674 -3.685 7.633 1.00 0.00 C ATOM 183 CG GLU A 13 5.163 -3.364 7.663 1.00 0.00 C ATOM 184 CD GLU A 13 5.745 -3.395 9.061 1.00 0.00 C ATOM 185 OE1 GLU A 13 5.517 -2.439 9.831 1.00 0.00 O ATOM 186 OE2 GLU A 13 6.434 -4.382 9.405 1.00 0.00 O ATOM 0 H GLU A 13 3.623 -1.878 5.937 1.00 0.00 H new ATOM 0 HA GLU A 13 3.682 -4.699 5.746 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.126 -2.875 8.114 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.492 -4.585 8.220 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.696 -4.079 7.037 1.00 0.00 H new ATOM 0 HG3 GLU A 13 5.326 -2.377 7.229 1.00 0.00 H new ATOM 191 N ALA A 14 0.764 -3.291 6.231 1.00 0.00 N ATOM 192 CA ALA A 14 -0.677 -3.535 6.261 1.00 0.00 C ATOM 193 C ALA A 14 -1.149 -4.231 4.990 1.00 0.00 C ATOM 194 O ALA A 14 -2.004 -5.117 5.028 1.00 0.00 O ATOM 195 CB ALA A 14 -1.439 -2.230 6.438 1.00 0.00 C ATOM 0 H ALA A 14 1.021 -2.306 6.174 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.879 -4.188 7.110 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.510 -2.434 6.458 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.142 -1.759 7.375 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.212 -1.561 5.608 1.00 0.00 H new ATOM 201 N LEU A 15 -0.589 -3.824 3.861 1.00 0.00 N ATOM 202 CA LEU A 15 -0.984 -4.385 2.579 1.00 0.00 C ATOM 203 C LEU A 15 -0.510 -5.825 2.451 1.00 0.00 C ATOM 204 O LEU A 15 -1.239 -6.679 1.949 1.00 0.00 O ATOM 205 CB LEU A 15 -0.455 -3.535 1.423 1.00 0.00 C ATOM 206 CG LEU A 15 -0.971 -2.092 1.386 1.00 0.00 C ATOM 207 CD1 LEU A 15 -0.593 -1.420 0.081 1.00 0.00 C ATOM 208 CD2 LEU A 15 -2.478 -2.055 1.600 1.00 0.00 C ATOM 0 H LEU A 15 0.138 -3.110 3.807 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.073 -4.379 2.530 1.00 0.00 H new ATOM 0 HB2 LEU A 15 0.633 -3.514 1.477 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.718 -4.022 0.484 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.500 -1.539 2.199 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.969 -0.397 0.076 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.492 -1.408 -0.021 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.030 -1.971 -0.752 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.824 -1.022 1.570 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.971 -2.626 0.813 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.719 -2.491 2.570 1.00 0.00 H new ATOM 219 N TYR A 16 0.701 -6.103 2.922 1.00 0.00 N ATOM 220 CA TYR A 16 1.207 -7.471 2.930 1.00 0.00 C ATOM 221 C TYR A 16 0.485 -8.284 4.005 1.00 0.00 C ATOM 222 O TYR A 16 0.401 -9.506 3.931 1.00 0.00 O ATOM 223 CB TYR A 16 2.723 -7.496 3.166 1.00 0.00 C ATOM 224 CG TYR A 16 3.325 -8.885 3.089 1.00 0.00 C ATOM 225 CD1 TYR A 16 3.661 -9.455 1.867 1.00 0.00 C ATOM 226 CD2 TYR A 16 3.542 -9.633 4.240 1.00 0.00 C ATOM 227 CE1 TYR A 16 4.193 -10.730 1.796 1.00 0.00 C ATOM 228 CE2 TYR A 16 4.077 -10.904 4.178 1.00 0.00 C ATOM 229 CZ TYR A 16 4.398 -11.449 2.954 1.00 0.00 C ATOM 230 OH TYR A 16 4.917 -12.721 2.890 1.00 0.00 O ATOM 0 H TYR A 16 1.345 -5.408 3.299 1.00 0.00 H new ATOM 0 HA TYR A 16 1.014 -7.918 1.955 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.208 -6.857 2.428 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.937 -7.070 4.146 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.504 -8.893 0.958 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.287 -9.212 5.201 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.446 -11.160 0.838 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.243 -11.468 5.084 1.00 0.00 H new ATOM 0 HH TYR A 16 4.999 -13.087 3.795 1.00 0.00 H new ATOM 239 N ASP A 17 -0.031 -7.589 5.007 1.00 0.00 N ATOM 240 CA ASP A 17 -0.837 -8.219 6.049 1.00 0.00 C ATOM 241 C ASP A 17 -2.142 -8.750 5.469 1.00 0.00 C ATOM 242 O ASP A 17 -2.464 -9.932 5.612 1.00 0.00 O ATOM 243 CB ASP A 17 -1.129 -7.214 7.167 1.00 0.00 C ATOM 244 CG ASP A 17 -2.210 -7.682 8.118 1.00 0.00 C ATOM 245 OD1 ASP A 17 -1.914 -8.510 8.998 1.00 0.00 O ATOM 246 OD2 ASP A 17 -3.363 -7.212 7.997 1.00 0.00 O ATOM 0 H ASP A 17 0.093 -6.583 5.123 1.00 0.00 H new ATOM 0 HA ASP A 17 -0.276 -9.057 6.462 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -0.214 -7.029 7.729 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.429 -6.264 6.724 1.00 0.00 H new ATOM 250 N ALA A 18 -2.878 -7.869 4.805 1.00 0.00 N ATOM 251 CA ALA A 18 -4.159 -8.231 4.219 1.00 0.00 C ATOM 252 C ALA A 18 -3.979 -9.144 3.010 1.00 0.00 C ATOM 253 O ALA A 18 -4.773 -10.060 2.787 1.00 0.00 O ATOM 254 CB ALA A 18 -4.931 -6.980 3.829 1.00 0.00 C ATOM 0 H ALA A 18 -2.608 -6.896 4.659 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.729 -8.780 4.969 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.888 -7.265 3.392 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.104 -6.369 4.715 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.355 -6.409 3.101 1.00 0.00 H new ATOM 260 N TYR A 19 -2.931 -8.901 2.233 1.00 0.00 N ATOM 261 CA TYR A 19 -2.678 -9.679 1.026 1.00 0.00 C ATOM 262 C TYR A 19 -1.243 -10.208 1.016 1.00 0.00 C ATOM 263 O TYR A 19 -0.400 -9.720 0.266 1.00 0.00 O ATOM 264 CB TYR A 19 -2.925 -8.817 -0.218 1.00 0.00 C ATOM 265 CG TYR A 19 -4.254 -8.091 -0.206 1.00 0.00 C ATOM 266 CD1 TYR A 19 -5.441 -8.762 -0.472 1.00 0.00 C ATOM 267 CD2 TYR A 19 -4.318 -6.731 0.076 1.00 0.00 C ATOM 268 CE1 TYR A 19 -6.655 -8.099 -0.458 1.00 0.00 C ATOM 269 CE2 TYR A 19 -5.526 -6.061 0.090 1.00 0.00 C ATOM 270 CZ TYR A 19 -6.692 -6.749 -0.176 1.00 0.00 C ATOM 271 OH TYR A 19 -7.898 -6.084 -0.164 1.00 0.00 O ATOM 0 H TYR A 19 -2.242 -8.171 2.417 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.362 -10.528 1.015 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.123 -8.085 -0.306 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.876 -9.451 -1.103 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.416 -9.819 -0.693 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.408 -6.189 0.288 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -7.569 -8.635 -0.667 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.558 -5.004 0.308 1.00 0.00 H new ATOM 0 HH TYR A 19 -7.749 -5.140 0.053 1.00 0.00 H new ATOM 280 N PRO A 20 -0.942 -11.216 1.855 1.00 0.00 N ATOM 281 CA PRO A 20 0.410 -11.778 1.954 1.00 0.00 C ATOM 282 C PRO A 20 0.782 -12.614 0.737 1.00 0.00 C ATOM 283 O PRO A 20 1.915 -12.575 0.261 1.00 0.00 O ATOM 284 CB PRO A 20 0.344 -12.652 3.208 1.00 0.00 C ATOM 285 CG PRO A 20 -1.093 -13.026 3.339 1.00 0.00 C ATOM 286 CD PRO A 20 -1.884 -11.874 2.779 1.00 0.00 C ATOM 0 HA PRO A 20 1.171 -10.999 2.004 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.975 -13.535 3.108 1.00 0.00 H new ATOM 0 HB3 PRO A 20 0.693 -12.109 4.087 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -1.306 -13.945 2.794 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -1.354 -13.206 4.382 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.779 -12.218 2.260 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -2.213 -11.195 3.566 1.00 0.00 H new ATOM 291 N ASP A 21 -0.190 -13.360 0.229 1.00 0.00 N ATOM 292 CA ASP A 21 0.025 -14.237 -0.914 1.00 0.00 C ATOM 293 C ASP A 21 -0.274 -13.513 -2.220 1.00 0.00 C ATOM 294 O ASP A 21 -0.719 -14.125 -3.192 1.00 0.00 O ATOM 295 CB ASP A 21 -0.848 -15.490 -0.800 1.00 0.00 C ATOM 296 CG ASP A 21 -0.417 -16.399 0.330 1.00 0.00 C ATOM 297 OD1 ASP A 21 -0.857 -16.180 1.476 1.00 0.00 O ATOM 298 OD2 ASP A 21 0.367 -17.338 0.078 1.00 0.00 O ATOM 0 H ASP A 21 -1.142 -13.375 0.594 1.00 0.00 H new ATOM 0 HA ASP A 21 1.074 -14.534 -0.916 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -1.885 -15.193 -0.647 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -0.810 -16.041 -1.739 1.00 0.00 H new ATOM 302 N LEU A 22 -0.041 -12.210 -2.235 1.00 0.00 N ATOM 303 CA LEU A 22 -0.272 -11.407 -3.423 1.00 0.00 C ATOM 304 C LEU A 22 1.024 -10.698 -3.806 1.00 0.00 C ATOM 305 O LEU A 22 1.593 -9.958 -3.006 1.00 0.00 O ATOM 306 CB LEU A 22 -1.398 -10.393 -3.166 1.00 0.00 C ATOM 307 CG LEU A 22 -2.206 -9.958 -4.399 1.00 0.00 C ATOM 308 CD1 LEU A 22 -3.412 -9.133 -3.978 1.00 0.00 C ATOM 309 CD2 LEU A 22 -1.350 -9.160 -5.369 1.00 0.00 C ATOM 0 H LEU A 22 0.309 -11.685 -1.434 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.582 -12.049 -4.248 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.086 -10.821 -2.437 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.963 -9.504 -2.709 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.546 -10.861 -4.906 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.974 -8.833 -4.862 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -4.051 -9.729 -3.327 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.076 -8.245 -3.442 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.952 -8.868 -6.230 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.972 -8.267 -4.871 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.512 -9.772 -5.703 1.00 0.00 H new ATOM 320 N ASP A 23 1.491 -10.947 -5.022 1.00 0.00 N ATOM 321 CA ASP A 23 2.750 -10.380 -5.492 1.00 0.00 C ATOM 322 C ASP A 23 2.584 -8.929 -5.916 1.00 0.00 C ATOM 323 O ASP A 23 1.840 -8.627 -6.850 1.00 0.00 O ATOM 324 CB ASP A 23 3.302 -11.183 -6.673 1.00 0.00 C ATOM 325 CG ASP A 23 3.681 -12.602 -6.302 1.00 0.00 C ATOM 326 OD1 ASP A 23 2.816 -13.497 -6.393 1.00 0.00 O ATOM 327 OD2 ASP A 23 4.854 -12.832 -5.945 1.00 0.00 O ATOM 0 H ASP A 23 1.016 -11.539 -5.703 1.00 0.00 H new ATOM 0 HA ASP A 23 3.451 -10.427 -4.658 1.00 0.00 H new ATOM 0 HB2 ASP A 23 2.556 -11.208 -7.467 1.00 0.00 H new ATOM 0 HB3 ASP A 23 4.178 -10.673 -7.074 1.00 0.00 H new ATOM 331 N PRO A 24 3.297 -8.011 -5.244 1.00 0.00 N ATOM 332 CA PRO A 24 3.320 -6.592 -5.612 1.00 0.00 C ATOM 333 C PRO A 24 3.916 -6.372 -7.003 1.00 0.00 C ATOM 334 O PRO A 24 3.838 -5.279 -7.555 1.00 0.00 O ATOM 335 CB PRO A 24 4.196 -5.946 -4.534 1.00 0.00 C ATOM 336 CG PRO A 24 4.986 -7.068 -3.952 1.00 0.00 C ATOM 337 CD PRO A 24 4.114 -8.282 -4.052 1.00 0.00 C ATOM 0 HA PRO A 24 2.318 -6.166 -5.660 1.00 0.00 H new ATOM 0 HB2 PRO A 24 4.848 -5.184 -4.961 1.00 0.00 H new ATOM 0 HB3 PRO A 24 3.588 -5.456 -3.774 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.919 -7.212 -4.497 1.00 0.00 H new ATOM 0 HG3 PRO A 24 5.251 -6.862 -2.915 1.00 0.00 H new ATOM 0 HD2 PRO A 24 4.703 -9.192 -4.166 1.00 0.00 H new ATOM 0 HD3 PRO A 24 3.498 -8.410 -3.162 1.00 0.00 H new ATOM 342 N LYS A 25 4.514 -7.428 -7.556 1.00 0.00 N ATOM 343 CA LYS A 25 5.015 -7.411 -8.926 1.00 0.00 C ATOM 344 C LYS A 25 3.907 -7.012 -9.898 1.00 0.00 C ATOM 345 O LYS A 25 4.109 -6.184 -10.786 1.00 0.00 O ATOM 346 CB LYS A 25 5.548 -8.796 -9.310 1.00 0.00 C ATOM 347 CG LYS A 25 6.948 -9.108 -8.801 1.00 0.00 C ATOM 348 CD LYS A 25 8.001 -8.318 -9.562 1.00 0.00 C ATOM 349 CE LYS A 25 9.350 -9.022 -9.544 1.00 0.00 C ATOM 350 NZ LYS A 25 9.950 -9.079 -8.186 1.00 0.00 N ATOM 0 H LYS A 25 4.663 -8.312 -7.069 1.00 0.00 H new ATOM 0 HA LYS A 25 5.821 -6.680 -8.984 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.862 -9.552 -8.928 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.545 -8.882 -10.397 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.012 -8.873 -7.738 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.146 -10.175 -8.904 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.677 -8.178 -10.593 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.102 -7.326 -9.122 1.00 0.00 H new ATOM 0 HE2 LYS A 25 9.231 -10.036 -9.927 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.034 -8.505 -10.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.867 -9.568 -8.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 10.091 -8.113 -7.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 9.313 -9.596 -7.547 1.00 0.00 H new ATOM 360 N THR A 26 2.739 -7.617 -9.723 1.00 0.00 N ATOM 361 CA THR A 26 1.604 -7.360 -10.589 1.00 0.00 C ATOM 362 C THR A 26 0.709 -6.243 -10.047 1.00 0.00 C ATOM 363 O THR A 26 -0.380 -6.003 -10.568 1.00 0.00 O ATOM 364 CB THR A 26 0.777 -8.644 -10.798 1.00 0.00 C ATOM 365 OG1 THR A 26 0.579 -9.313 -9.543 1.00 0.00 O ATOM 366 CG2 THR A 26 1.474 -9.582 -11.767 1.00 0.00 C ATOM 0 H THR A 26 2.556 -8.294 -8.982 1.00 0.00 H new ATOM 0 HA THR A 26 2.003 -7.030 -11.548 1.00 0.00 H new ATOM 0 HB THR A 26 -0.189 -8.361 -11.216 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.051 -10.126 -9.686 1.00 0.00 H new ATOM 0 HG21 THR A 26 0.872 -10.481 -11.899 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.599 -9.084 -12.729 1.00 0.00 H new ATOM 0 HG23 THR A 26 2.452 -9.855 -11.370 1.00 0.00 H new ATOM 374 N VAL A 27 1.171 -5.551 -9.013 1.00 0.00 N ATOM 375 CA VAL A 27 0.382 -4.490 -8.399 1.00 0.00 C ATOM 376 C VAL A 27 0.935 -3.123 -8.769 1.00 0.00 C ATOM 377 O VAL A 27 2.055 -2.777 -8.401 1.00 0.00 O ATOM 378 CB VAL A 27 0.338 -4.608 -6.858 1.00 0.00 C ATOM 379 CG1 VAL A 27 -0.560 -3.536 -6.264 1.00 0.00 C ATOM 380 CG2 VAL A 27 -0.129 -5.992 -6.439 1.00 0.00 C ATOM 0 H VAL A 27 2.083 -5.704 -8.584 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.632 -4.600 -8.783 1.00 0.00 H new ATOM 0 HB VAL A 27 1.347 -4.458 -6.475 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.577 -3.636 -5.179 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.177 -2.551 -6.531 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.571 -3.650 -6.655 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.153 -6.054 -5.351 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.128 -6.174 -6.835 1.00 0.00 H new ATOM 0 HG23 VAL A 27 0.559 -6.742 -6.830 1.00 0.00 H new ATOM 390 N ARG A 28 0.160 -2.358 -9.520 1.00 0.00 N ATOM 391 CA ARG A 28 0.525 -0.992 -9.827 1.00 0.00 C ATOM 392 C ARG A 28 -0.119 -0.034 -8.833 1.00 0.00 C ATOM 393 O ARG A 28 -0.851 -0.468 -7.939 1.00 0.00 O ATOM 394 CB ARG A 28 0.126 -0.652 -11.256 1.00 0.00 C ATOM 395 CG ARG A 28 0.868 -1.477 -12.289 1.00 0.00 C ATOM 396 CD ARG A 28 2.373 -1.311 -12.144 1.00 0.00 C ATOM 397 NE ARG A 28 3.110 -1.920 -13.249 1.00 0.00 N ATOM 398 CZ ARG A 28 4.234 -2.625 -13.104 1.00 0.00 C ATOM 399 NH1 ARG A 28 4.702 -2.905 -11.889 1.00 0.00 N ATOM 400 NH2 ARG A 28 4.882 -3.066 -14.174 1.00 0.00 N ATOM 0 H ARG A 28 -0.725 -2.663 -9.926 1.00 0.00 H new ATOM 0 HA ARG A 28 1.606 -0.886 -9.741 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.946 -0.809 -11.375 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.316 0.406 -11.439 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.603 -2.528 -12.178 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.560 -1.174 -13.290 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.615 -0.250 -12.091 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.696 -1.759 -11.205 1.00 0.00 H new ATOM 0 HE ARG A 28 2.742 -1.798 -14.192 1.00 0.00 H new ATOM 0 HH11 ARG A 28 4.201 -2.580 -11.062 1.00 0.00 H new ATOM 0 HH12 ARG A 28 5.562 -3.444 -11.785 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.521 -2.866 -15.107 1.00 0.00 H new ATOM 0 HH22 ARG A 28 5.741 -3.605 -14.064 1.00 0.00 H new ATOM 411 N PHE A 29 0.134 1.255 -8.991 1.00 0.00 N ATOM 412 CA PHE A 29 -0.298 2.241 -8.009 1.00 0.00 C ATOM 413 C PHE A 29 -1.817 2.282 -7.880 1.00 0.00 C ATOM 414 O PHE A 29 -2.349 2.324 -6.770 1.00 0.00 O ATOM 415 CB PHE A 29 0.243 3.624 -8.368 1.00 0.00 C ATOM 416 CG PHE A 29 1.745 3.688 -8.385 1.00 0.00 C ATOM 417 CD1 PHE A 29 2.485 3.104 -7.370 1.00 0.00 C ATOM 418 CD2 PHE A 29 2.417 4.318 -9.420 1.00 0.00 C ATOM 419 CE1 PHE A 29 3.864 3.152 -7.383 1.00 0.00 C ATOM 420 CE2 PHE A 29 3.798 4.369 -9.437 1.00 0.00 C ATOM 421 CZ PHE A 29 4.523 3.782 -8.417 1.00 0.00 C ATOM 0 H PHE A 29 0.636 1.645 -9.789 1.00 0.00 H new ATOM 0 HA PHE A 29 0.107 1.942 -7.042 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -0.137 3.912 -9.348 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -0.137 4.352 -7.652 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.976 2.605 -6.558 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.856 4.774 -10.222 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.427 2.696 -6.583 1.00 0.00 H new ATOM 0 HE2 PHE A 29 4.310 4.867 -10.247 1.00 0.00 H new ATOM 0 HZ PHE A 29 5.602 3.817 -8.430 1.00 0.00 H new ATOM 430 N THR A 30 -2.509 2.253 -9.010 1.00 0.00 N ATOM 431 CA THR A 30 -3.963 2.282 -9.011 1.00 0.00 C ATOM 432 C THR A 30 -4.540 1.053 -8.303 1.00 0.00 C ATOM 433 O THR A 30 -5.443 1.177 -7.470 1.00 0.00 O ATOM 434 CB THR A 30 -4.511 2.382 -10.450 1.00 0.00 C ATOM 435 OG1 THR A 30 -3.970 3.552 -11.081 1.00 0.00 O ATOM 436 CG2 THR A 30 -6.033 2.455 -10.456 1.00 0.00 C ATOM 0 H THR A 30 -2.086 2.209 -9.937 1.00 0.00 H new ATOM 0 HA THR A 30 -4.277 3.169 -8.461 1.00 0.00 H new ATOM 0 HB THR A 30 -4.212 1.488 -10.998 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.314 3.619 -11.996 1.00 0.00 H new ATOM 0 HG21 THR A 30 -6.390 2.525 -11.484 1.00 0.00 H new ATOM 0 HG22 THR A 30 -6.442 1.559 -9.990 1.00 0.00 H new ATOM 0 HG23 THR A 30 -6.357 3.334 -9.899 1.00 0.00 H new ATOM 444 N ASP A 31 -3.987 -0.122 -8.600 1.00 0.00 N ATOM 445 CA ASP A 31 -4.426 -1.368 -7.967 1.00 0.00 C ATOM 446 C ASP A 31 -4.195 -1.308 -6.468 1.00 0.00 C ATOM 447 O ASP A 31 -5.080 -1.620 -5.674 1.00 0.00 O ATOM 448 CB ASP A 31 -3.665 -2.572 -8.531 1.00 0.00 C ATOM 449 CG ASP A 31 -3.860 -2.748 -10.018 1.00 0.00 C ATOM 450 OD1 ASP A 31 -3.139 -2.089 -10.796 1.00 0.00 O ATOM 451 OD2 ASP A 31 -4.741 -3.537 -10.415 1.00 0.00 O ATOM 0 H ASP A 31 -3.232 -0.239 -9.276 1.00 0.00 H new ATOM 0 HA ASP A 31 -5.489 -1.485 -8.177 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.602 -2.454 -8.321 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -3.993 -3.476 -8.017 1.00 0.00 H new ATOM 455 N MET A 32 -2.994 -0.895 -6.094 1.00 0.00 N ATOM 456 CA MET A 32 -2.619 -0.768 -4.696 1.00 0.00 C ATOM 457 C MET A 32 -3.519 0.250 -4.005 1.00 0.00 C ATOM 458 O MET A 32 -3.908 0.070 -2.850 1.00 0.00 O ATOM 459 CB MET A 32 -1.158 -0.331 -4.595 1.00 0.00 C ATOM 460 CG MET A 32 -0.472 -0.769 -3.315 1.00 0.00 C ATOM 461 SD MET A 32 1.112 0.052 -3.061 1.00 0.00 S ATOM 462 CE MET A 32 0.577 1.756 -2.969 1.00 0.00 C ATOM 0 H MET A 32 -2.255 -0.639 -6.749 1.00 0.00 H new ATOM 0 HA MET A 32 -2.739 -1.733 -4.203 1.00 0.00 H new ATOM 0 HB2 MET A 32 -0.609 -0.734 -5.446 1.00 0.00 H new ATOM 0 HB3 MET A 32 -1.108 0.755 -4.669 1.00 0.00 H new ATOM 0 HG2 MET A 32 -1.125 -0.560 -2.468 1.00 0.00 H new ATOM 0 HG3 MET A 32 -0.318 -1.848 -3.341 1.00 0.00 H new ATOM 0 HE1 MET A 32 1.420 2.388 -2.690 1.00 0.00 H new ATOM 0 HE2 MET A 32 0.194 2.070 -3.940 1.00 0.00 H new ATOM 0 HE3 MET A 32 -0.210 1.850 -2.221 1.00 0.00 H new ATOM 470 N HIS A 33 -3.873 1.308 -4.731 1.00 0.00 N ATOM 471 CA HIS A 33 -4.724 2.356 -4.188 1.00 0.00 C ATOM 472 C HIS A 33 -6.131 1.830 -3.927 1.00 0.00 C ATOM 473 O HIS A 33 -6.812 2.297 -3.018 1.00 0.00 O ATOM 474 CB HIS A 33 -4.793 3.557 -5.135 1.00 0.00 C ATOM 475 CG HIS A 33 -5.351 4.786 -4.485 1.00 0.00 C ATOM 476 ND1 HIS A 33 -6.643 5.229 -4.663 1.00 0.00 N ATOM 477 CD2 HIS A 33 -4.771 5.662 -3.637 1.00 0.00 C ATOM 478 CE1 HIS A 33 -6.831 6.324 -3.951 1.00 0.00 C ATOM 479 NE2 HIS A 33 -5.711 6.608 -3.317 1.00 0.00 N ATOM 0 H HIS A 33 -3.582 1.459 -5.697 1.00 0.00 H new ATOM 0 HA HIS A 33 -4.284 2.679 -3.245 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.793 3.774 -5.511 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -5.408 3.298 -5.997 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.754 5.625 -3.277 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -7.748 6.892 -3.897 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -5.567 7.401 -2.691 1.00 0.00 H new ATOM 487 N GLN A 34 -6.550 0.848 -4.719 1.00 0.00 N ATOM 488 CA GLN A 34 -7.877 0.259 -4.577 1.00 0.00 C ATOM 489 C GLN A 34 -8.032 -0.358 -3.196 1.00 0.00 C ATOM 490 O GLN A 34 -9.043 -0.168 -2.523 1.00 0.00 O ATOM 491 CB GLN A 34 -8.116 -0.822 -5.638 1.00 0.00 C ATOM 492 CG GLN A 34 -8.106 -0.316 -7.072 1.00 0.00 C ATOM 493 CD GLN A 34 -9.242 0.640 -7.364 1.00 0.00 C ATOM 494 OE1 GLN A 34 -10.333 0.227 -7.748 1.00 0.00 O ATOM 495 NE2 GLN A 34 -8.987 1.923 -7.200 1.00 0.00 N ATOM 0 H GLN A 34 -5.988 0.443 -5.468 1.00 0.00 H new ATOM 0 HA GLN A 34 -8.610 1.054 -4.711 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -7.351 -1.591 -5.533 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -9.076 -1.299 -5.442 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -7.157 0.183 -7.270 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -8.168 -1.165 -7.753 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -8.066 2.223 -6.879 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -9.710 2.616 -7.394 1.00 0.00 H new ATOM 502 N TRP A 35 -7.005 -1.076 -2.775 1.00 0.00 N ATOM 503 CA TRP A 35 -7.056 -1.820 -1.529 1.00 0.00 C ATOM 504 C TRP A 35 -6.701 -0.933 -0.340 1.00 0.00 C ATOM 505 O TRP A 35 -7.318 -1.029 0.721 1.00 0.00 O ATOM 506 CB TRP A 35 -6.104 -3.016 -1.609 1.00 0.00 C ATOM 507 CG TRP A 35 -6.308 -3.839 -2.848 1.00 0.00 C ATOM 508 CD1 TRP A 35 -7.501 -4.210 -3.402 1.00 0.00 C ATOM 509 CD2 TRP A 35 -5.289 -4.392 -3.687 1.00 0.00 C ATOM 510 NE1 TRP A 35 -7.282 -4.944 -4.542 1.00 0.00 N ATOM 511 CE2 TRP A 35 -5.935 -5.077 -4.733 1.00 0.00 C ATOM 512 CE3 TRP A 35 -3.893 -4.374 -3.655 1.00 0.00 C ATOM 513 CZ2 TRP A 35 -5.230 -5.733 -5.741 1.00 0.00 C ATOM 514 CZ3 TRP A 35 -3.197 -5.026 -4.654 1.00 0.00 C ATOM 515 CH2 TRP A 35 -3.864 -5.699 -5.682 1.00 0.00 C ATOM 0 H TRP A 35 -6.123 -1.159 -3.280 1.00 0.00 H new ATOM 0 HA TRP A 35 -8.075 -2.178 -1.379 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -5.075 -2.658 -1.581 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -6.246 -3.647 -0.732 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -8.473 -3.962 -3.002 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -8.007 -5.328 -5.148 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -3.367 -3.860 -2.864 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -5.743 -6.249 -6.539 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -2.117 -5.016 -4.641 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -3.289 -6.202 -6.445 1.00 0.00 H new ATOM 525 N ILE A 36 -5.723 -0.053 -0.530 1.00 0.00 N ATOM 526 CA ILE A 36 -5.240 0.796 0.552 1.00 0.00 C ATOM 527 C ILE A 36 -6.272 1.870 0.920 1.00 0.00 C ATOM 528 O ILE A 36 -6.380 2.262 2.079 1.00 0.00 O ATOM 529 CB ILE A 36 -3.867 1.432 0.182 1.00 0.00 C ATOM 530 CG1 ILE A 36 -3.122 1.926 1.428 1.00 0.00 C ATOM 531 CG2 ILE A 36 -4.026 2.566 -0.820 1.00 0.00 C ATOM 532 CD1 ILE A 36 -3.547 3.289 1.939 1.00 0.00 C ATOM 0 H ILE A 36 -5.250 0.090 -1.422 1.00 0.00 H new ATOM 0 HA ILE A 36 -5.094 0.170 1.432 1.00 0.00 H new ATOM 0 HB ILE A 36 -3.271 0.647 -0.284 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -3.261 1.197 2.227 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -2.055 1.956 1.205 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -3.047 2.985 -1.054 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.485 2.184 -1.732 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.660 3.343 -0.393 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -2.961 3.546 2.821 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -3.381 4.036 1.163 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -4.605 3.266 2.200 1.00 0.00 H new ATOM 543 N CYS A 37 -7.055 2.317 -0.055 1.00 0.00 N ATOM 544 CA CYS A 37 -8.057 3.346 0.199 1.00 0.00 C ATOM 545 C CYS A 37 -9.228 2.764 0.990 1.00 0.00 C ATOM 546 O CYS A 37 -9.978 3.486 1.647 1.00 0.00 O ATOM 547 CB CYS A 37 -8.551 3.945 -1.123 1.00 0.00 C ATOM 548 SG CYS A 37 -9.641 5.374 -0.939 1.00 0.00 S ATOM 0 H CYS A 37 -7.017 1.987 -1.020 1.00 0.00 H new ATOM 0 HA CYS A 37 -7.599 4.139 0.790 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.687 4.238 -1.720 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -9.078 3.172 -1.683 1.00 0.00 H new ATOM 0 HG CYS A 37 -10.288 5.284 0.185 1.00 0.00 H new ATOM 553 N ASP A 38 -9.357 1.446 0.945 1.00 0.00 N ATOM 554 CA ASP A 38 -10.451 0.760 1.616 1.00 0.00 C ATOM 555 C ASP A 38 -9.919 -0.046 2.804 1.00 0.00 C ATOM 556 O ASP A 38 -10.362 -1.160 3.079 1.00 0.00 O ATOM 557 CB ASP A 38 -11.182 -0.147 0.619 1.00 0.00 C ATOM 558 CG ASP A 38 -12.477 -0.713 1.169 1.00 0.00 C ATOM 559 OD1 ASP A 38 -13.356 0.078 1.570 1.00 0.00 O ATOM 560 OD2 ASP A 38 -12.632 -1.951 1.177 1.00 0.00 O ATOM 0 H ASP A 38 -8.715 0.828 0.449 1.00 0.00 H new ATOM 0 HA ASP A 38 -11.159 1.496 1.998 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -11.396 0.418 -0.288 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -10.525 -0.969 0.335 1.00 0.00 H new ATOM 564 N LEU A 39 -8.939 0.522 3.493 1.00 0.00 N ATOM 565 CA LEU A 39 -8.376 -0.110 4.680 1.00 0.00 C ATOM 566 C LEU A 39 -9.124 0.339 5.927 1.00 0.00 C ATOM 567 O LEU A 39 -9.763 1.391 5.943 1.00 0.00 O ATOM 568 CB LEU A 39 -6.890 0.225 4.835 1.00 0.00 C ATOM 569 CG LEU A 39 -5.960 -0.379 3.787 1.00 0.00 C ATOM 570 CD1 LEU A 39 -4.520 -0.020 4.102 1.00 0.00 C ATOM 571 CD2 LEU A 39 -6.129 -1.889 3.717 1.00 0.00 C ATOM 0 H LEU A 39 -8.517 1.419 3.251 1.00 0.00 H new ATOM 0 HA LEU A 39 -8.482 -1.188 4.559 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -6.777 1.309 4.812 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -6.562 -0.109 5.820 1.00 0.00 H new ATOM 0 HG LEU A 39 -6.222 0.034 2.813 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -3.863 -0.455 3.349 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.406 1.064 4.100 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -4.254 -0.410 5.084 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -5.455 -2.296 2.963 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -5.894 -2.327 4.687 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -7.159 -2.128 3.451 1.00 0.00 H new ATOM 582 N GLU A 40 -9.033 -0.472 6.969 1.00 0.00 N ATOM 583 CA GLU A 40 -9.640 -0.162 8.253 1.00 0.00 C ATOM 584 C GLU A 40 -8.694 0.705 9.073 1.00 0.00 C ATOM 585 O GLU A 40 -9.118 1.521 9.894 1.00 0.00 O ATOM 586 CB GLU A 40 -9.951 -1.463 8.998 1.00 0.00 C ATOM 587 CG GLU A 40 -10.606 -1.270 10.355 1.00 0.00 C ATOM 588 CD GLU A 40 -10.868 -2.587 11.055 1.00 0.00 C ATOM 589 OE1 GLU A 40 -11.937 -3.188 10.818 1.00 0.00 O ATOM 590 OE2 GLU A 40 -9.996 -3.036 11.828 1.00 0.00 O ATOM 0 H GLU A 40 -8.537 -1.363 6.948 1.00 0.00 H new ATOM 0 HA GLU A 40 -10.569 0.387 8.095 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -10.605 -2.075 8.377 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -9.024 -2.021 9.132 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -9.965 -0.649 10.981 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -11.546 -0.733 10.230 1.00 0.00 H new ATOM 595 N ASP A 41 -7.404 0.518 8.833 1.00 0.00 N ATOM 596 CA ASP A 41 -6.373 1.251 9.551 1.00 0.00 C ATOM 597 C ASP A 41 -6.053 2.571 8.859 1.00 0.00 C ATOM 598 O ASP A 41 -5.469 3.471 9.456 1.00 0.00 O ATOM 599 CB ASP A 41 -5.106 0.401 9.670 1.00 0.00 C ATOM 600 CG ASP A 41 -5.326 -0.864 10.478 1.00 0.00 C ATOM 601 OD1 ASP A 41 -5.724 -1.892 9.885 1.00 0.00 O ATOM 602 OD2 ASP A 41 -5.105 -0.833 11.708 1.00 0.00 O ATOM 0 H ASP A 41 -7.045 -0.140 8.141 1.00 0.00 H new ATOM 0 HA ASP A 41 -6.751 1.473 10.549 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -4.757 0.134 8.672 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -4.318 0.993 10.136 1.00 0.00 H new ATOM 606 N PHE A 42 -6.442 2.692 7.599 1.00 0.00 N ATOM 607 CA PHE A 42 -6.148 3.900 6.841 1.00 0.00 C ATOM 608 C PHE A 42 -7.279 4.915 6.935 1.00 0.00 C ATOM 609 O PHE A 42 -8.450 4.575 6.744 1.00 0.00 O ATOM 610 CB PHE A 42 -5.872 3.575 5.371 1.00 0.00 C ATOM 611 CG PHE A 42 -5.707 4.804 4.520 1.00 0.00 C ATOM 612 CD1 PHE A 42 -4.546 5.557 4.587 1.00 0.00 C ATOM 613 CD2 PHE A 42 -6.720 5.216 3.665 1.00 0.00 C ATOM 614 CE1 PHE A 42 -4.399 6.699 3.822 1.00 0.00 C ATOM 615 CE2 PHE A 42 -6.576 6.356 2.896 1.00 0.00 C ATOM 616 CZ PHE A 42 -5.415 7.097 2.975 1.00 0.00 C ATOM 0 H PHE A 42 -6.956 1.978 7.084 1.00 0.00 H new ATOM 0 HA PHE A 42 -5.254 4.339 7.283 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -4.970 2.968 5.302 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -6.692 2.974 4.977 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -3.747 5.248 5.244 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -7.631 4.640 3.600 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -3.491 7.280 3.887 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -7.371 6.666 2.234 1.00 0.00 H new ATOM 0 HZ PHE A 42 -5.301 7.988 2.375 1.00 0.00 H new ATOM 625 N ASP A 43 -6.908 6.157 7.234 1.00 0.00 N ATOM 626 CA ASP A 43 -7.835 7.284 7.201 1.00 0.00 C ATOM 627 C ASP A 43 -7.074 8.593 7.368 1.00 0.00 C ATOM 628 O ASP A 43 -6.743 8.992 8.484 1.00 0.00 O ATOM 629 CB ASP A 43 -8.909 7.168 8.284 1.00 0.00 C ATOM 630 CG ASP A 43 -9.900 8.314 8.226 1.00 0.00 C ATOM 631 OD1 ASP A 43 -10.848 8.251 7.414 1.00 0.00 O ATOM 632 OD2 ASP A 43 -9.736 9.290 8.989 1.00 0.00 O ATOM 0 H ASP A 43 -5.958 6.410 7.506 1.00 0.00 H new ATOM 0 HA ASP A 43 -8.334 7.271 6.232 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -9.440 6.223 8.168 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -8.434 7.149 9.265 1.00 0.00 H new ATOM 636 N ASP A 44 -6.779 9.243 6.252 1.00 0.00 N ATOM 637 CA ASP A 44 -6.085 10.528 6.274 1.00 0.00 C ATOM 638 C ASP A 44 -6.622 11.427 5.162 1.00 0.00 C ATOM 639 O ASP A 44 -7.403 12.344 5.416 1.00 0.00 O ATOM 640 CB ASP A 44 -4.573 10.327 6.128 1.00 0.00 C ATOM 641 CG ASP A 44 -3.786 11.608 6.339 1.00 0.00 C ATOM 642 OD1 ASP A 44 -3.553 11.983 7.509 1.00 0.00 O ATOM 643 OD2 ASP A 44 -3.382 12.236 5.336 1.00 0.00 O ATOM 0 H ASP A 44 -7.008 8.904 5.318 1.00 0.00 H new ATOM 0 HA ASP A 44 -6.268 11.011 7.234 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -4.240 9.579 6.847 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -4.358 9.933 5.135 1.00 0.00 H new ATOM 647 N ASP A 45 -6.212 11.150 3.929 1.00 0.00 N ATOM 648 CA ASP A 45 -6.771 11.837 2.765 1.00 0.00 C ATOM 649 C ASP A 45 -6.836 10.887 1.576 1.00 0.00 C ATOM 650 O ASP A 45 -5.821 10.607 0.950 1.00 0.00 O ATOM 651 CB ASP A 45 -5.939 13.059 2.375 1.00 0.00 C ATOM 652 CG ASP A 45 -6.639 13.890 1.318 1.00 0.00 C ATOM 653 OD1 ASP A 45 -6.476 13.601 0.118 1.00 0.00 O ATOM 654 OD2 ASP A 45 -7.373 14.827 1.686 1.00 0.00 O ATOM 0 H ASP A 45 -5.497 10.457 3.708 1.00 0.00 H new ATOM 0 HA ASP A 45 -7.773 12.170 3.037 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -5.753 13.671 3.257 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -4.968 12.735 2.001 1.00 0.00 H new ATOM 658 N PRO A 46 -8.026 10.390 1.234 1.00 0.00 N ATOM 659 CA PRO A 46 -8.182 9.377 0.182 1.00 0.00 C ATOM 660 C PRO A 46 -7.999 9.926 -1.235 1.00 0.00 C ATOM 661 O PRO A 46 -7.973 9.164 -2.202 1.00 0.00 O ATOM 662 CB PRO A 46 -9.618 8.891 0.385 1.00 0.00 C ATOM 663 CG PRO A 46 -10.333 10.047 0.997 1.00 0.00 C ATOM 664 CD PRO A 46 -9.317 10.775 1.837 1.00 0.00 C ATOM 0 HA PRO A 46 -7.423 8.599 0.264 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -10.074 8.601 -0.562 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -9.651 8.017 1.036 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -10.743 10.702 0.228 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -11.170 9.708 1.607 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -9.469 11.854 1.804 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -9.375 10.477 2.884 1.00 0.00 H new ATOM 669 N GLN A 47 -7.843 11.241 -1.360 1.00 0.00 N ATOM 670 CA GLN A 47 -7.827 11.877 -2.671 1.00 0.00 C ATOM 671 C GLN A 47 -6.413 12.282 -3.103 1.00 0.00 C ATOM 672 O GLN A 47 -6.149 12.445 -4.293 1.00 0.00 O ATOM 673 CB GLN A 47 -8.749 13.098 -2.662 1.00 0.00 C ATOM 674 CG GLN A 47 -9.016 13.682 -4.042 1.00 0.00 C ATOM 675 CD GLN A 47 -9.724 12.704 -4.966 1.00 0.00 C ATOM 676 OE1 GLN A 47 -10.499 11.855 -4.520 1.00 0.00 O ATOM 677 NE2 GLN A 47 -9.460 12.809 -6.260 1.00 0.00 N ATOM 0 H GLN A 47 -7.727 11.882 -0.575 1.00 0.00 H new ATOM 0 HA GLN A 47 -8.187 11.148 -3.397 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -9.699 12.820 -2.206 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -8.307 13.870 -2.031 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -9.622 14.582 -3.940 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -8.071 13.983 -4.494 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -8.813 13.524 -6.592 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -9.904 12.175 -6.924 1.00 0.00 H new ATOM 684 N ALA A 48 -5.509 12.443 -2.139 1.00 0.00 N ATOM 685 CA ALA A 48 -4.134 12.853 -2.433 1.00 0.00 C ATOM 686 C ALA A 48 -3.369 11.745 -3.159 1.00 0.00 C ATOM 687 O ALA A 48 -3.415 11.647 -4.386 1.00 0.00 O ATOM 688 CB ALA A 48 -3.409 13.240 -1.149 1.00 0.00 C ATOM 0 H ALA A 48 -5.702 12.296 -1.148 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.177 13.721 -3.091 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -2.389 13.542 -1.384 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -3.932 14.069 -0.672 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -3.387 12.386 -0.472 1.00 0.00 H new ATOM 694 N SER A 49 -2.676 10.913 -2.382 1.00 0.00 N ATOM 695 CA SER A 49 -1.963 9.751 -2.907 1.00 0.00 C ATOM 696 C SER A 49 -0.985 10.139 -4.021 1.00 0.00 C ATOM 697 O SER A 49 -1.153 9.734 -5.173 1.00 0.00 O ATOM 698 CB SER A 49 -2.975 8.733 -3.434 1.00 0.00 C ATOM 699 OG SER A 49 -4.146 8.726 -2.630 1.00 0.00 O ATOM 0 H SER A 49 -2.594 11.026 -1.372 1.00 0.00 H new ATOM 0 HA SER A 49 -1.380 9.315 -2.096 1.00 0.00 H new ATOM 0 HB2 SER A 49 -3.237 8.973 -4.464 1.00 0.00 H new ATOM 0 HB3 SER A 49 -2.528 7.739 -3.442 1.00 0.00 H new ATOM 0 HG SER A 49 -3.894 8.661 -1.685 1.00 0.00 H new ATOM 704 N ASN A 50 0.022 10.937 -3.683 1.00 0.00 N ATOM 705 CA ASN A 50 1.047 11.320 -4.656 1.00 0.00 C ATOM 706 C ASN A 50 1.758 10.082 -5.207 1.00 0.00 C ATOM 707 O ASN A 50 1.801 9.047 -4.538 1.00 0.00 O ATOM 708 CB ASN A 50 2.076 12.271 -4.032 1.00 0.00 C ATOM 709 CG ASN A 50 1.455 13.550 -3.503 1.00 0.00 C ATOM 710 OD1 ASN A 50 0.426 14.007 -3.998 1.00 0.00 O ATOM 711 ND2 ASN A 50 2.085 14.147 -2.502 1.00 0.00 N ATOM 0 H ASN A 50 0.153 11.330 -2.751 1.00 0.00 H new ATOM 0 HA ASN A 50 0.546 11.838 -5.474 1.00 0.00 H new ATOM 0 HB2 ASN A 50 2.589 11.759 -3.218 1.00 0.00 H new ATOM 0 HB3 ASN A 50 2.831 12.521 -4.778 1.00 0.00 H new ATOM 0 HD21 ASN A 50 1.719 15.017 -2.115 1.00 0.00 H new ATOM 0 HD22 ASN A 50 2.936 13.737 -2.118 1.00 0.00 H new ATOM 717 N GLU A 51 2.307 10.176 -6.411 1.00 0.00 N ATOM 718 CA GLU A 51 2.946 9.022 -7.041 1.00 0.00 C ATOM 719 C GLU A 51 4.074 8.465 -6.178 1.00 0.00 C ATOM 720 O GLU A 51 4.134 7.259 -5.931 1.00 0.00 O ATOM 721 CB GLU A 51 3.469 9.373 -8.434 1.00 0.00 C ATOM 722 CG GLU A 51 2.367 9.702 -9.426 1.00 0.00 C ATOM 723 CD GLU A 51 2.857 9.728 -10.858 1.00 0.00 C ATOM 724 OE1 GLU A 51 3.326 10.789 -11.315 1.00 0.00 O ATOM 725 OE2 GLU A 51 2.764 8.686 -11.539 1.00 0.00 O ATOM 0 H GLU A 51 2.324 11.030 -6.969 1.00 0.00 H new ATOM 0 HA GLU A 51 2.184 8.249 -7.142 1.00 0.00 H new ATOM 0 HB2 GLU A 51 4.144 10.225 -8.357 1.00 0.00 H new ATOM 0 HB3 GLU A 51 4.054 8.536 -8.816 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.569 8.966 -9.333 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.937 10.672 -9.176 1.00 0.00 H new ATOM 730 N LYS A 52 4.951 9.340 -5.692 1.00 0.00 N ATOM 731 CA LYS A 52 6.068 8.906 -4.856 1.00 0.00 C ATOM 732 C LYS A 52 5.573 8.387 -3.506 1.00 0.00 C ATOM 733 O LYS A 52 6.236 7.575 -2.859 1.00 0.00 O ATOM 734 CB LYS A 52 7.081 10.035 -4.661 1.00 0.00 C ATOM 735 CG LYS A 52 7.702 10.516 -5.964 1.00 0.00 C ATOM 736 CD LYS A 52 8.955 11.337 -5.720 1.00 0.00 C ATOM 737 CE LYS A 52 9.548 11.841 -7.025 1.00 0.00 C ATOM 738 NZ LYS A 52 10.881 12.467 -6.827 1.00 0.00 N ATOM 0 H LYS A 52 4.911 10.345 -5.860 1.00 0.00 H new ATOM 0 HA LYS A 52 6.569 8.087 -5.372 1.00 0.00 H new ATOM 0 HB2 LYS A 52 6.589 10.874 -4.169 1.00 0.00 H new ATOM 0 HB3 LYS A 52 7.872 9.693 -3.994 1.00 0.00 H new ATOM 0 HG2 LYS A 52 7.946 9.657 -6.590 1.00 0.00 H new ATOM 0 HG3 LYS A 52 6.976 11.115 -6.514 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.718 12.183 -5.075 1.00 0.00 H new ATOM 0 HD3 LYS A 52 9.692 10.731 -5.193 1.00 0.00 H new ATOM 0 HE2 LYS A 52 9.638 11.011 -7.726 1.00 0.00 H new ATOM 0 HE3 LYS A 52 8.870 12.567 -7.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 11.249 12.797 -7.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 10.792 13.275 -6.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 11.536 11.768 -6.422 1.00 0.00 H new ATOM 748 N ILE A 53 4.398 8.852 -3.096 1.00 0.00 N ATOM 749 CA ILE A 53 3.736 8.322 -1.911 1.00 0.00 C ATOM 750 C ILE A 53 3.449 6.836 -2.104 1.00 0.00 C ATOM 751 O ILE A 53 3.903 5.995 -1.329 1.00 0.00 O ATOM 752 CB ILE A 53 2.404 9.061 -1.631 1.00 0.00 C ATOM 753 CG1 ILE A 53 2.664 10.490 -1.144 1.00 0.00 C ATOM 754 CG2 ILE A 53 1.566 8.296 -0.621 1.00 0.00 C ATOM 755 CD1 ILE A 53 3.234 10.563 0.253 1.00 0.00 C ATOM 0 H ILE A 53 3.884 9.596 -3.568 1.00 0.00 H new ATOM 0 HA ILE A 53 4.401 8.471 -1.061 1.00 0.00 H new ATOM 0 HB ILE A 53 1.847 9.117 -2.566 1.00 0.00 H new ATOM 0 HG12 ILE A 53 3.352 10.979 -1.833 1.00 0.00 H new ATOM 0 HG13 ILE A 53 1.730 11.050 -1.175 1.00 0.00 H new ATOM 0 HG21 ILE A 53 0.635 8.833 -0.439 1.00 0.00 H new ATOM 0 HG22 ILE A 53 1.342 7.303 -1.012 1.00 0.00 H new ATOM 0 HG23 ILE A 53 2.119 8.202 0.314 1.00 0.00 H new ATOM 0 HD11 ILE A 53 3.391 11.606 0.528 1.00 0.00 H new ATOM 0 HD12 ILE A 53 2.538 10.104 0.955 1.00 0.00 H new ATOM 0 HD13 ILE A 53 4.185 10.032 0.286 1.00 0.00 H new ATOM 766 N LEU A 54 2.717 6.530 -3.168 1.00 0.00 N ATOM 767 CA LEU A 54 2.339 5.159 -3.480 1.00 0.00 C ATOM 768 C LEU A 54 3.573 4.327 -3.816 1.00 0.00 C ATOM 769 O LEU A 54 3.627 3.135 -3.522 1.00 0.00 O ATOM 770 CB LEU A 54 1.351 5.138 -4.650 1.00 0.00 C ATOM 771 CG LEU A 54 0.064 5.938 -4.429 1.00 0.00 C ATOM 772 CD1 LEU A 54 -0.809 5.910 -5.675 1.00 0.00 C ATOM 773 CD2 LEU A 54 -0.703 5.395 -3.234 1.00 0.00 C ATOM 0 H LEU A 54 2.371 7.220 -3.834 1.00 0.00 H new ATOM 0 HA LEU A 54 1.858 4.724 -2.604 1.00 0.00 H new ATOM 0 HB2 LEU A 54 1.853 5.525 -5.536 1.00 0.00 H new ATOM 0 HB3 LEU A 54 1.085 4.102 -4.862 1.00 0.00 H new ATOM 0 HG LEU A 54 0.338 6.973 -4.225 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -1.718 6.484 -5.496 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -0.263 6.346 -6.512 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -1.072 4.879 -5.912 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -1.614 5.976 -3.092 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -0.962 4.351 -3.412 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -0.083 5.468 -2.340 1.00 0.00 H new ATOM 784 N GLU A 55 4.561 4.973 -4.425 1.00 0.00 N ATOM 785 CA GLU A 55 5.814 4.319 -4.785 1.00 0.00 C ATOM 786 C GLU A 55 6.488 3.715 -3.557 1.00 0.00 C ATOM 787 O GLU A 55 6.851 2.539 -3.557 1.00 0.00 O ATOM 788 CB GLU A 55 6.754 5.319 -5.462 1.00 0.00 C ATOM 789 CG GLU A 55 8.099 4.731 -5.854 1.00 0.00 C ATOM 790 CD GLU A 55 8.960 5.716 -6.614 1.00 0.00 C ATOM 791 OE1 GLU A 55 8.836 5.780 -7.850 1.00 0.00 O ATOM 792 OE2 GLU A 55 9.763 6.434 -5.979 1.00 0.00 O ATOM 0 H GLU A 55 4.517 5.959 -4.682 1.00 0.00 H new ATOM 0 HA GLU A 55 5.589 3.512 -5.482 1.00 0.00 H new ATOM 0 HB2 GLU A 55 6.267 5.714 -6.354 1.00 0.00 H new ATOM 0 HB3 GLU A 55 6.919 6.161 -4.789 1.00 0.00 H new ATOM 0 HG2 GLU A 55 8.627 4.408 -4.957 1.00 0.00 H new ATOM 0 HG3 GLU A 55 7.940 3.844 -6.467 1.00 0.00 H new ATOM 797 N ALA A 56 6.632 4.520 -2.512 1.00 0.00 N ATOM 798 CA ALA A 56 7.271 4.074 -1.280 1.00 0.00 C ATOM 799 C ALA A 56 6.512 2.904 -0.658 1.00 0.00 C ATOM 800 O ALA A 56 7.113 1.989 -0.090 1.00 0.00 O ATOM 801 CB ALA A 56 7.372 5.227 -0.295 1.00 0.00 C ATOM 0 H ALA A 56 6.314 5.489 -2.493 1.00 0.00 H new ATOM 0 HA ALA A 56 8.276 3.729 -1.523 1.00 0.00 H new ATOM 0 HB1 ALA A 56 7.851 4.882 0.621 1.00 0.00 H new ATOM 0 HB2 ALA A 56 7.965 6.030 -0.734 1.00 0.00 H new ATOM 0 HB3 ALA A 56 6.373 5.598 -0.065 1.00 0.00 H new ATOM 807 N ILE A 57 5.193 2.934 -0.785 1.00 0.00 N ATOM 808 CA ILE A 57 4.345 1.881 -0.243 1.00 0.00 C ATOM 809 C ILE A 57 4.491 0.598 -1.063 1.00 0.00 C ATOM 810 O ILE A 57 4.520 -0.506 -0.522 1.00 0.00 O ATOM 811 CB ILE A 57 2.866 2.316 -0.224 1.00 0.00 C ATOM 812 CG1 ILE A 57 2.707 3.617 0.569 1.00 0.00 C ATOM 813 CG2 ILE A 57 1.992 1.221 0.368 1.00 0.00 C ATOM 814 CD1 ILE A 57 1.301 4.176 0.550 1.00 0.00 C ATOM 0 H ILE A 57 4.685 3.679 -1.261 1.00 0.00 H new ATOM 0 HA ILE A 57 4.667 1.691 0.781 1.00 0.00 H new ATOM 0 HB ILE A 57 2.544 2.491 -1.250 1.00 0.00 H new ATOM 0 HG12 ILE A 57 3.004 3.440 1.603 1.00 0.00 H new ATOM 0 HG13 ILE A 57 3.390 4.364 0.165 1.00 0.00 H new ATOM 0 HG21 ILE A 57 0.952 1.548 0.372 1.00 0.00 H new ATOM 0 HG22 ILE A 57 2.085 0.316 -0.233 1.00 0.00 H new ATOM 0 HG23 ILE A 57 2.311 1.013 1.389 1.00 0.00 H new ATOM 0 HD11 ILE A 57 1.268 5.097 1.133 1.00 0.00 H new ATOM 0 HD12 ILE A 57 1.007 4.386 -0.478 1.00 0.00 H new ATOM 0 HD13 ILE A 57 0.614 3.448 0.982 1.00 0.00 H new ATOM 825 N LEU A 58 4.596 0.757 -2.371 1.00 0.00 N ATOM 826 CA LEU A 58 4.756 -0.377 -3.267 1.00 0.00 C ATOM 827 C LEU A 58 6.126 -1.025 -3.046 1.00 0.00 C ATOM 828 O LEU A 58 6.253 -2.249 -3.032 1.00 0.00 O ATOM 829 CB LEU A 58 4.583 0.092 -4.721 1.00 0.00 C ATOM 830 CG LEU A 58 4.296 -0.998 -5.767 1.00 0.00 C ATOM 831 CD1 LEU A 58 5.560 -1.749 -6.143 1.00 0.00 C ATOM 832 CD2 LEU A 58 3.237 -1.965 -5.255 1.00 0.00 C ATOM 0 H LEU A 58 4.573 1.663 -2.838 1.00 0.00 H new ATOM 0 HA LEU A 58 3.994 -1.128 -3.057 1.00 0.00 H new ATOM 0 HB2 LEU A 58 3.768 0.816 -4.751 1.00 0.00 H new ATOM 0 HB3 LEU A 58 5.489 0.620 -5.019 1.00 0.00 H new ATOM 0 HG LEU A 58 3.918 -0.507 -6.664 1.00 0.00 H new ATOM 0 HD11 LEU A 58 5.323 -2.512 -6.884 1.00 0.00 H new ATOM 0 HD12 LEU A 58 6.287 -1.052 -6.560 1.00 0.00 H new ATOM 0 HD13 LEU A 58 5.979 -2.223 -5.255 1.00 0.00 H new ATOM 0 HD21 LEU A 58 3.047 -2.729 -6.009 1.00 0.00 H new ATOM 0 HD22 LEU A 58 3.589 -2.439 -4.339 1.00 0.00 H new ATOM 0 HD23 LEU A 58 2.315 -1.420 -5.050 1.00 0.00 H new ATOM 843 N LEU A 59 7.139 -0.191 -2.838 1.00 0.00 N ATOM 844 CA LEU A 59 8.503 -0.668 -2.634 1.00 0.00 C ATOM 845 C LEU A 59 8.632 -1.479 -1.347 1.00 0.00 C ATOM 846 O LEU A 59 9.318 -2.500 -1.320 1.00 0.00 O ATOM 847 CB LEU A 59 9.489 0.503 -2.610 1.00 0.00 C ATOM 848 CG LEU A 59 9.631 1.257 -3.932 1.00 0.00 C ATOM 849 CD1 LEU A 59 10.670 2.359 -3.808 1.00 0.00 C ATOM 850 CD2 LEU A 59 10.001 0.297 -5.050 1.00 0.00 C ATOM 0 H LEU A 59 7.041 0.824 -2.806 1.00 0.00 H new ATOM 0 HA LEU A 59 8.743 -1.322 -3.472 1.00 0.00 H new ATOM 0 HB2 LEU A 59 9.174 1.207 -1.840 1.00 0.00 H new ATOM 0 HB3 LEU A 59 10.469 0.127 -2.317 1.00 0.00 H new ATOM 0 HG LEU A 59 8.673 1.716 -4.174 1.00 0.00 H new ATOM 0 HD11 LEU A 59 10.758 2.885 -4.759 1.00 0.00 H new ATOM 0 HD12 LEU A 59 10.365 3.061 -3.032 1.00 0.00 H new ATOM 0 HD13 LEU A 59 11.634 1.923 -3.545 1.00 0.00 H new ATOM 0 HD21 LEU A 59 10.099 0.848 -5.985 1.00 0.00 H new ATOM 0 HD22 LEU A 59 10.948 -0.188 -4.814 1.00 0.00 H new ATOM 0 HD23 LEU A 59 9.222 -0.458 -5.154 1.00 0.00 H new ATOM 861 N VAL A 60 7.983 -1.031 -0.280 1.00 0.00 N ATOM 862 CA VAL A 60 8.056 -1.746 0.986 1.00 0.00 C ATOM 863 C VAL A 60 7.266 -3.056 0.908 1.00 0.00 C ATOM 864 O VAL A 60 7.652 -4.056 1.513 1.00 0.00 O ATOM 865 CB VAL A 60 7.578 -0.878 2.178 1.00 0.00 C ATOM 866 CG1 VAL A 60 6.142 -0.437 2.002 1.00 0.00 C ATOM 867 CG2 VAL A 60 7.750 -1.620 3.493 1.00 0.00 C ATOM 0 H VAL A 60 7.408 -0.188 -0.265 1.00 0.00 H new ATOM 0 HA VAL A 60 9.105 -1.981 1.168 1.00 0.00 H new ATOM 0 HB VAL A 60 8.202 0.016 2.202 1.00 0.00 H new ATOM 0 HG11 VAL A 60 5.840 0.169 2.856 1.00 0.00 H new ATOM 0 HG12 VAL A 60 6.051 0.151 1.089 1.00 0.00 H new ATOM 0 HG13 VAL A 60 5.498 -1.314 1.934 1.00 0.00 H new ATOM 0 HG21 VAL A 60 7.408 -0.990 4.314 1.00 0.00 H new ATOM 0 HG22 VAL A 60 7.164 -2.539 3.472 1.00 0.00 H new ATOM 0 HG23 VAL A 60 8.802 -1.864 3.638 1.00 0.00 H new ATOM 877 N TRP A 61 6.182 -3.056 0.132 1.00 0.00 N ATOM 878 CA TRP A 61 5.425 -4.279 -0.113 1.00 0.00 C ATOM 879 C TRP A 61 6.303 -5.263 -0.884 1.00 0.00 C ATOM 880 O TRP A 61 6.333 -6.457 -0.579 1.00 0.00 O ATOM 881 CB TRP A 61 4.141 -3.971 -0.897 1.00 0.00 C ATOM 882 CG TRP A 61 3.134 -5.092 -0.903 1.00 0.00 C ATOM 883 CD1 TRP A 61 3.316 -6.374 -0.466 1.00 0.00 C ATOM 884 CD2 TRP A 61 1.780 -5.020 -1.368 1.00 0.00 C ATOM 885 NE1 TRP A 61 2.162 -7.100 -0.633 1.00 0.00 N ATOM 886 CE2 TRP A 61 1.203 -6.292 -1.181 1.00 0.00 C ATOM 887 CE3 TRP A 61 1.000 -4.003 -1.922 1.00 0.00 C ATOM 888 CZ2 TRP A 61 -0.118 -6.570 -1.531 1.00 0.00 C ATOM 889 CZ3 TRP A 61 -0.310 -4.280 -2.268 1.00 0.00 C ATOM 890 CH2 TRP A 61 -0.859 -5.553 -2.069 1.00 0.00 C ATOM 0 H TRP A 61 5.812 -2.228 -0.334 1.00 0.00 H new ATOM 0 HA TRP A 61 5.136 -4.723 0.840 1.00 0.00 H new ATOM 0 HB2 TRP A 61 3.675 -3.082 -0.473 1.00 0.00 H new ATOM 0 HB3 TRP A 61 4.407 -3.731 -1.927 1.00 0.00 H new ATOM 0 HD1 TRP A 61 4.234 -6.760 -0.050 1.00 0.00 H new ATOM 0 HE1 TRP A 61 2.040 -8.083 -0.388 1.00 0.00 H new ATOM 0 HE3 TRP A 61 1.413 -3.017 -2.078 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 -0.541 -7.553 -1.383 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 -0.921 -3.501 -2.699 1.00 0.00 H new ATOM 0 HH2 TRP A 61 -1.887 -5.736 -2.345 1.00 0.00 H new ATOM 900 N LEU A 62 7.027 -4.748 -1.876 1.00 0.00 N ATOM 901 CA LEU A 62 8.010 -5.544 -2.600 1.00 0.00 C ATOM 902 C LEU A 62 8.997 -6.171 -1.628 1.00 0.00 C ATOM 903 O LEU A 62 9.207 -7.375 -1.642 1.00 0.00 O ATOM 904 CB LEU A 62 8.778 -4.686 -3.612 1.00 0.00 C ATOM 905 CG LEU A 62 8.013 -4.296 -4.876 1.00 0.00 C ATOM 906 CD1 LEU A 62 8.823 -3.305 -5.696 1.00 0.00 C ATOM 907 CD2 LEU A 62 7.697 -5.529 -5.705 1.00 0.00 C ATOM 0 H LEU A 62 6.950 -3.782 -2.195 1.00 0.00 H new ATOM 0 HA LEU A 62 7.473 -6.326 -3.137 1.00 0.00 H new ATOM 0 HB2 LEU A 62 9.103 -3.774 -3.112 1.00 0.00 H new ATOM 0 HB3 LEU A 62 9.678 -5.226 -3.908 1.00 0.00 H new ATOM 0 HG LEU A 62 7.075 -3.824 -4.583 1.00 0.00 H new ATOM 0 HD11 LEU A 62 8.267 -3.035 -6.594 1.00 0.00 H new ATOM 0 HD12 LEU A 62 9.011 -2.410 -5.103 1.00 0.00 H new ATOM 0 HD13 LEU A 62 9.773 -3.758 -5.980 1.00 0.00 H new ATOM 0 HD21 LEU A 62 7.152 -5.235 -6.602 1.00 0.00 H new ATOM 0 HD22 LEU A 62 8.626 -6.023 -5.991 1.00 0.00 H new ATOM 0 HD23 LEU A 62 7.086 -6.215 -5.118 1.00 0.00 H new ATOM 918 N ASP A 63 9.560 -5.342 -0.756 1.00 0.00 N ATOM 919 CA ASP A 63 10.619 -5.763 0.162 1.00 0.00 C ATOM 920 C ASP A 63 10.217 -6.977 1.005 1.00 0.00 C ATOM 921 O ASP A 63 11.063 -7.801 1.360 1.00 0.00 O ATOM 922 CB ASP A 63 11.003 -4.600 1.075 1.00 0.00 C ATOM 923 CG ASP A 63 12.205 -4.912 1.944 1.00 0.00 C ATOM 924 OD1 ASP A 63 13.318 -5.043 1.394 1.00 0.00 O ATOM 925 OD2 ASP A 63 12.051 -4.991 3.182 1.00 0.00 O ATOM 0 H ASP A 63 9.298 -4.361 -0.663 1.00 0.00 H new ATOM 0 HA ASP A 63 11.474 -6.061 -0.444 1.00 0.00 H new ATOM 0 HB2 ASP A 63 11.218 -3.721 0.467 1.00 0.00 H new ATOM 0 HB3 ASP A 63 10.155 -4.348 1.712 1.00 0.00 H new ATOM 929 N GLU A 64 8.935 -7.097 1.315 1.00 0.00 N ATOM 930 CA GLU A 64 8.458 -8.209 2.129 1.00 0.00 C ATOM 931 C GLU A 64 8.155 -9.441 1.274 1.00 0.00 C ATOM 932 O GLU A 64 8.222 -10.572 1.752 1.00 0.00 O ATOM 933 CB GLU A 64 7.217 -7.793 2.922 1.00 0.00 C ATOM 934 CG GLU A 64 7.426 -6.525 3.734 1.00 0.00 C ATOM 935 CD GLU A 64 6.370 -6.315 4.798 1.00 0.00 C ATOM 936 OE1 GLU A 64 5.478 -7.177 4.947 1.00 0.00 O ATOM 937 OE2 GLU A 64 6.453 -5.304 5.523 1.00 0.00 O ATOM 0 H GLU A 64 8.209 -6.444 1.019 1.00 0.00 H new ATOM 0 HA GLU A 64 9.252 -8.476 2.826 1.00 0.00 H new ATOM 0 HB2 GLU A 64 6.386 -7.643 2.233 1.00 0.00 H new ATOM 0 HB3 GLU A 64 6.933 -8.604 3.592 1.00 0.00 H new ATOM 0 HG2 GLU A 64 8.407 -6.563 4.208 1.00 0.00 H new ATOM 0 HG3 GLU A 64 7.430 -5.667 3.061 1.00 0.00 H new ATOM 942 N ALA A 65 7.831 -9.218 0.009 1.00 0.00 N ATOM 943 CA ALA A 65 7.478 -10.310 -0.893 1.00 0.00 C ATOM 944 C ALA A 65 8.698 -10.856 -1.636 1.00 0.00 C ATOM 945 O ALA A 65 8.722 -12.022 -2.032 1.00 0.00 O ATOM 946 CB ALA A 65 6.421 -9.847 -1.881 1.00 0.00 C ATOM 0 H ALA A 65 7.805 -8.292 -0.418 1.00 0.00 H new ATOM 0 HA ALA A 65 7.076 -11.123 -0.288 1.00 0.00 H new ATOM 0 HB1 ALA A 65 6.164 -10.668 -2.550 1.00 0.00 H new ATOM 0 HB2 ALA A 65 5.531 -9.528 -1.339 1.00 0.00 H new ATOM 0 HB3 ALA A 65 6.809 -9.012 -2.464 1.00 0.00 H new