USER MOD reduce.3.24.130724 H: found=0, std=0, add=405, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 403 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 17 GLN : amide:sc= -0.532 K(o=-0.69,f=-2.4!) USER MOD Set 1.2: A 18 HIS :FLIP no HD1:sc= -0.16 F(o=-2.4,f=-0.69) USER MOD Set 2.1: A 11 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 15 TYR OH : rot -123:sc= 0.899 USER MOD Single : A 1 SER N :NH3+ -145:sc= 0.558 (180deg=0.0931) USER MOD Single : A 1 SER OG : rot 180:sc= 0.163 USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -4.23! C(o=-4.2!,f=-12!) USER MOD Single : A 10 LYS NZ :NH3+ 163:sc= -0.208 (180deg=-0.517) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.092) USER MOD Single : A 19 GLN : amide:sc= -0.316 X(o=-0.32,f=-0.088) USER MOD Single : A 20 SER OG : rot 180:sc= 0.0893 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0533 X(o=-0.053,f=-0.27) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= 0.405 K(o=0.4,f=-3.6!) USER MOD Single : A 38 SER OG : rot 63:sc= 1.17 USER MOD Single : A 42 GLN : amide:sc= -1.54 K(o=-1.5,f=-4.4!) USER MOD Single : A 44 HIS :FLIP no HD1:sc= -9.37! C(o=-11!,f=-9.4!) USER MOD Single : A 45 SER OG : rot 100:sc= -1.05 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 12.340 -8.351 -0.194 1.00 0.00 N ATOM 2 CA SER A 1 11.565 -7.210 -0.740 1.00 0.00 C ATOM 3 C SER A 1 11.859 -5.950 0.061 1.00 0.00 C ATOM 4 O SER A 1 11.792 -5.952 1.275 1.00 0.00 O ATOM 5 CB SER A 1 10.059 -7.509 -0.648 1.00 0.00 C ATOM 6 OG SER A 1 9.938 -8.338 0.498 1.00 0.00 O ATOM 0 H1 SER A 1 12.628 -8.979 -0.972 1.00 0.00 H new ATOM 0 H2 SER A 1 13.186 -7.994 0.294 1.00 0.00 H new ATOM 0 H3 SER A 1 11.750 -8.881 0.478 1.00 0.00 H new ATOM 0 HA SER A 1 11.852 -7.062 -1.781 1.00 0.00 H new ATOM 0 HB2 SER A 1 9.477 -6.594 -0.541 1.00 0.00 H new ATOM 0 HB3 SER A 1 9.698 -8.013 -1.544 1.00 0.00 H new ATOM 0 HG SER A 1 8.997 -8.576 0.631 1.00 0.00 H new ATOM 14 N TYR A 2 12.178 -4.888 -0.632 1.00 0.00 N ATOM 15 CA TYR A 2 12.479 -3.623 0.078 1.00 0.00 C ATOM 16 C TYR A 2 11.204 -2.826 0.337 1.00 0.00 C ATOM 17 O TYR A 2 10.319 -2.774 -0.494 1.00 0.00 O ATOM 18 CB TYR A 2 13.418 -2.776 -0.797 1.00 0.00 C ATOM 19 CG TYR A 2 13.987 -3.637 -1.929 1.00 0.00 C ATOM 20 CD1 TYR A 2 15.059 -4.476 -1.703 1.00 0.00 C ATOM 21 CD2 TYR A 2 13.443 -3.575 -3.197 1.00 0.00 C ATOM 22 CE1 TYR A 2 15.579 -5.242 -2.727 1.00 0.00 C ATOM 23 CE2 TYR A 2 13.963 -4.341 -4.221 1.00 0.00 C ATOM 24 CZ TYR A 2 15.036 -5.180 -3.994 1.00 0.00 C ATOM 25 OH TYR A 2 15.555 -5.945 -5.019 1.00 0.00 O ATOM 0 H TYR A 2 12.241 -4.847 -1.649 1.00 0.00 H new ATOM 0 HA TYR A 2 12.945 -3.862 1.034 1.00 0.00 H new ATOM 0 HB2 TYR A 2 12.876 -1.926 -1.211 1.00 0.00 H new ATOM 0 HB3 TYR A 2 14.229 -2.372 -0.191 1.00 0.00 H new ATOM 0 HD1 TYR A 2 15.495 -4.534 -0.717 1.00 0.00 H new ATOM 0 HD2 TYR A 2 12.604 -2.922 -3.389 1.00 0.00 H new ATOM 0 HE1 TYR A 2 16.418 -5.895 -2.535 1.00 0.00 H new ATOM 0 HE2 TYR A 2 13.527 -4.284 -5.207 1.00 0.00 H new ATOM 0 HH TYR A 2 15.050 -5.776 -5.841 1.00 0.00 H new ATOM 35 N GLN A 3 11.140 -2.219 1.489 1.00 0.00 N ATOM 36 CA GLN A 3 9.942 -1.420 1.835 1.00 0.00 C ATOM 37 C GLN A 3 10.337 -0.227 2.703 1.00 0.00 C ATOM 38 O GLN A 3 10.825 -0.397 3.803 1.00 0.00 O ATOM 39 CB GLN A 3 8.984 -2.324 2.628 1.00 0.00 C ATOM 40 CG GLN A 3 7.964 -1.462 3.374 1.00 0.00 C ATOM 41 CD GLN A 3 7.478 -0.343 2.453 1.00 0.00 C ATOM 42 OE1 GLN A 3 7.633 0.827 2.742 1.00 0.00 O ATOM 43 NE2 GLN A 3 6.883 -0.657 1.336 1.00 0.00 N ATOM 0 H GLN A 3 11.868 -2.244 2.203 1.00 0.00 H new ATOM 0 HA GLN A 3 9.467 -1.050 0.926 1.00 0.00 H new ATOM 0 HB2 GLN A 3 8.471 -3.009 1.952 1.00 0.00 H new ATOM 0 HB3 GLN A 3 9.546 -2.934 3.335 1.00 0.00 H new ATOM 0 HG2 GLN A 3 7.122 -2.073 3.698 1.00 0.00 H new ATOM 0 HG3 GLN A 3 8.415 -1.039 4.272 1.00 0.00 H new ATOM 0 HE21 GLN A 3 6.750 -1.637 1.087 1.00 0.00 H new ATOM 0 HE22 GLN A 3 6.551 0.078 0.711 1.00 0.00 H new ATOM 52 N VAL A 4 10.119 0.962 2.196 1.00 0.00 N ATOM 53 CA VAL A 4 10.480 2.160 2.985 1.00 0.00 C ATOM 54 C VAL A 4 9.529 3.325 2.714 1.00 0.00 C ATOM 55 O VAL A 4 9.762 4.421 3.166 1.00 0.00 O ATOM 56 CB VAL A 4 11.891 2.583 2.570 1.00 0.00 C ATOM 57 CG1 VAL A 4 12.899 2.058 3.594 1.00 0.00 C ATOM 58 CG2 VAL A 4 12.209 1.987 1.199 1.00 0.00 C ATOM 0 H VAL A 4 9.711 1.145 1.279 1.00 0.00 H new ATOM 0 HA VAL A 4 10.420 1.913 4.045 1.00 0.00 H new ATOM 0 HB VAL A 4 11.950 3.670 2.523 1.00 0.00 H new ATOM 0 HG11 VAL A 4 13.905 2.358 3.301 1.00 0.00 H new ATOM 0 HG12 VAL A 4 12.669 2.471 4.576 1.00 0.00 H new ATOM 0 HG13 VAL A 4 12.842 0.970 3.636 1.00 0.00 H new ATOM 0 HG21 VAL A 4 13.213 2.284 0.897 1.00 0.00 H new ATOM 0 HG22 VAL A 4 12.153 0.900 1.253 1.00 0.00 H new ATOM 0 HG23 VAL A 4 11.487 2.351 0.468 1.00 0.00 H new ATOM 68 N ILE A 5 8.482 3.066 1.974 1.00 0.00 N ATOM 69 CA ILE A 5 7.511 4.143 1.666 1.00 0.00 C ATOM 70 C ILE A 5 6.162 3.883 2.335 1.00 0.00 C ATOM 71 O ILE A 5 5.924 2.818 2.869 1.00 0.00 O ATOM 72 CB ILE A 5 7.317 4.167 0.163 1.00 0.00 C ATOM 73 CG1 ILE A 5 7.051 2.760 -0.344 1.00 0.00 C ATOM 74 CG2 ILE A 5 8.610 4.689 -0.489 1.00 0.00 C ATOM 75 CD1 ILE A 5 5.858 2.793 -1.301 1.00 0.00 C ATOM 0 H ILE A 5 8.263 2.154 1.573 1.00 0.00 H new ATOM 0 HA ILE A 5 7.895 5.093 2.039 1.00 0.00 H new ATOM 0 HB ILE A 5 6.472 4.809 -0.087 1.00 0.00 H new ATOM 0 HG12 ILE A 5 7.932 2.371 -0.854 1.00 0.00 H new ATOM 0 HG13 ILE A 5 6.845 2.091 0.492 1.00 0.00 H new ATOM 0 HG21 ILE A 5 8.488 4.713 -1.572 1.00 0.00 H new ATOM 0 HG22 ILE A 5 8.820 5.695 -0.125 1.00 0.00 H new ATOM 0 HG23 ILE A 5 9.439 4.030 -0.232 1.00 0.00 H new ATOM 0 HD11 ILE A 5 5.660 1.787 -1.670 1.00 0.00 H new ATOM 0 HD12 ILE A 5 4.979 3.166 -0.775 1.00 0.00 H new ATOM 0 HD13 ILE A 5 6.084 3.450 -2.141 1.00 0.00 H new ATOM 87 N CYS A 6 5.304 4.873 2.291 1.00 0.00 N ATOM 88 CA CYS A 6 3.958 4.721 2.913 1.00 0.00 C ATOM 89 C CYS A 6 2.896 5.351 2.019 1.00 0.00 C ATOM 90 O CYS A 6 2.817 6.554 1.911 1.00 0.00 O ATOM 91 CB CYS A 6 3.964 5.458 4.264 1.00 0.00 C ATOM 92 SG CYS A 6 3.937 4.449 5.767 1.00 0.00 S ATOM 0 H CYS A 6 5.480 5.777 1.852 1.00 0.00 H new ATOM 0 HA CYS A 6 3.734 3.663 3.047 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.852 6.089 4.299 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.100 6.122 4.289 1.00 0.00 H new ATOM 97 N ARG A 7 2.085 4.529 1.404 1.00 0.00 N ATOM 98 CA ARG A 7 1.030 5.075 0.515 1.00 0.00 C ATOM 99 C ARG A 7 -0.266 5.381 1.260 1.00 0.00 C ATOM 100 O ARG A 7 -0.930 4.488 1.750 1.00 0.00 O ATOM 101 CB ARG A 7 0.725 4.018 -0.548 1.00 0.00 C ATOM 102 CG ARG A 7 -0.277 4.591 -1.554 1.00 0.00 C ATOM 103 CD ARG A 7 -0.419 3.625 -2.729 1.00 0.00 C ATOM 104 NE ARG A 7 0.780 3.749 -3.603 1.00 0.00 N ATOM 105 CZ ARG A 7 0.947 2.911 -4.586 1.00 0.00 C ATOM 106 NH1 ARG A 7 0.171 3.003 -5.632 1.00 0.00 N ATOM 107 NH2 ARG A 7 1.883 2.006 -4.491 1.00 0.00 N ATOM 0 H ARG A 7 2.111 3.512 1.481 1.00 0.00 H new ATOM 0 HA ARG A 7 1.397 6.008 0.088 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.642 3.722 -1.058 1.00 0.00 H new ATOM 0 HB3 ARG A 7 0.317 3.122 -0.080 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.244 4.744 -1.075 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.061 5.565 -1.908 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.517 2.602 -2.366 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.323 3.850 -3.295 1.00 0.00 H new ATOM 0 HE ARG A 7 1.466 4.485 -3.433 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.551 3.722 -5.670 1.00 0.00 H new ATOM 0 HH12 ARG A 7 0.287 2.355 -6.412 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.469 1.964 -3.657 1.00 0.00 H new ATOM 0 HH22 ARG A 7 2.029 1.341 -5.251 1.00 0.00 H new ATOM 121 N ASP A 8 -0.596 6.650 1.328 1.00 0.00 N ATOM 122 CA ASP A 8 -1.842 7.058 2.029 1.00 0.00 C ATOM 123 C ASP A 8 -2.918 7.436 1.008 1.00 0.00 C ATOM 124 O ASP A 8 -2.712 8.310 0.180 1.00 0.00 O ATOM 125 CB ASP A 8 -1.527 8.271 2.899 1.00 0.00 C ATOM 126 CG ASP A 8 -2.701 8.535 3.844 1.00 0.00 C ATOM 127 OD1 ASP A 8 -3.704 8.998 3.339 1.00 0.00 O ATOM 128 OD2 ASP A 8 -2.525 8.255 5.017 1.00 0.00 O ATOM 0 H ASP A 8 -0.053 7.415 0.927 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.209 6.233 2.640 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.617 8.095 3.472 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.346 9.145 2.273 1.00 0.00 H new ATOM 133 N GLU A 9 -4.046 6.773 1.088 1.00 0.00 N ATOM 134 CA GLU A 9 -5.148 7.067 0.138 1.00 0.00 C ATOM 135 C GLU A 9 -6.054 8.195 0.625 1.00 0.00 C ATOM 136 O GLU A 9 -6.971 8.590 -0.066 1.00 0.00 O ATOM 137 CB GLU A 9 -5.994 5.801 0.009 1.00 0.00 C ATOM 138 CG GLU A 9 -6.719 5.557 1.335 1.00 0.00 C ATOM 139 CD GLU A 9 -7.216 4.112 1.389 1.00 0.00 C ATOM 140 OE1 GLU A 9 -7.073 3.453 0.372 1.00 0.00 O ATOM 141 OE2 GLU A 9 -7.709 3.750 2.443 1.00 0.00 O ATOM 0 H GLU A 9 -4.245 6.043 1.772 1.00 0.00 H new ATOM 0 HA GLU A 9 -4.709 7.379 -0.810 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -6.715 5.909 -0.801 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -5.362 4.948 -0.239 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -6.046 5.752 2.170 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.559 6.245 1.434 1.00 0.00 H new ATOM 148 N LYS A 10 -5.792 8.699 1.793 1.00 0.00 N ATOM 149 CA LYS A 10 -6.649 9.797 2.304 1.00 0.00 C ATOM 150 C LYS A 10 -6.188 11.121 1.744 1.00 0.00 C ATOM 151 O LYS A 10 -6.880 12.117 1.833 1.00 0.00 O ATOM 152 CB LYS A 10 -6.544 9.835 3.834 1.00 0.00 C ATOM 153 CG LYS A 10 -7.936 9.628 4.444 1.00 0.00 C ATOM 154 CD LYS A 10 -8.378 8.176 4.215 1.00 0.00 C ATOM 155 CE LYS A 10 -9.877 8.153 3.919 1.00 0.00 C ATOM 156 NZ LYS A 10 -10.156 8.780 2.598 1.00 0.00 N ATOM 0 H LYS A 10 -5.034 8.404 2.408 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.680 9.622 1.998 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.863 9.059 4.182 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.131 10.790 4.158 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -7.915 9.850 5.511 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.651 10.314 3.990 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -7.823 7.740 3.384 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.159 7.572 5.096 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -10.239 7.125 3.924 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -10.417 8.685 4.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -11.108 8.509 2.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.102 9.815 2.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -9.453 8.455 1.904 1.00 0.00 H new ATOM 170 N THR A 11 -5.021 11.103 1.177 1.00 0.00 N ATOM 171 CA THR A 11 -4.460 12.337 0.587 1.00 0.00 C ATOM 172 C THR A 11 -3.932 12.008 -0.785 1.00 0.00 C ATOM 173 O THR A 11 -3.795 12.869 -1.631 1.00 0.00 O ATOM 174 CB THR A 11 -3.307 12.832 1.465 1.00 0.00 C ATOM 175 OG1 THR A 11 -2.149 12.716 0.664 1.00 0.00 O ATOM 176 CG2 THR A 11 -3.066 11.871 2.629 1.00 0.00 C ATOM 0 H THR A 11 -4.427 10.277 1.097 1.00 0.00 H new ATOM 0 HA THR A 11 -5.226 13.110 0.522 1.00 0.00 H new ATOM 0 HB THR A 11 -3.525 13.835 1.832 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.368 13.021 1.172 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.243 12.240 3.241 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.968 11.802 3.237 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.815 10.884 2.240 1.00 0.00 H new ATOM 184 N GLN A 12 -3.638 10.746 -0.973 1.00 0.00 N ATOM 185 CA GLN A 12 -3.113 10.296 -2.278 1.00 0.00 C ATOM 186 C GLN A 12 -1.669 10.707 -2.415 1.00 0.00 C ATOM 187 O GLN A 12 -1.245 11.175 -3.455 1.00 0.00 O ATOM 188 CB GLN A 12 -3.941 10.950 -3.406 1.00 0.00 C ATOM 189 CG GLN A 12 -4.033 9.980 -4.589 1.00 0.00 C ATOM 190 CD GLN A 12 -4.408 10.753 -5.856 1.00 0.00 C ATOM 191 OE1 GLN A 12 -3.563 11.096 -6.659 1.00 0.00 O ATOM 192 NE2 GLN A 12 -5.661 11.045 -6.074 1.00 0.00 N ATOM 0 H GLN A 12 -3.743 10.013 -0.271 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.185 9.210 -2.346 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.939 11.198 -3.044 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -3.475 11.884 -3.721 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -3.080 9.470 -4.730 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.778 9.211 -4.385 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -6.375 10.760 -5.404 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -5.926 11.558 -6.915 1.00 0.00 H new ATOM 201 N MET A 13 -0.932 10.523 -1.352 1.00 0.00 N ATOM 202 CA MET A 13 0.497 10.894 -1.385 1.00 0.00 C ATOM 203 C MET A 13 1.353 9.858 -0.672 1.00 0.00 C ATOM 204 O MET A 13 1.000 9.379 0.389 1.00 0.00 O ATOM 205 CB MET A 13 0.654 12.242 -0.665 1.00 0.00 C ATOM 206 CG MET A 13 2.056 12.791 -0.924 1.00 0.00 C ATOM 207 SD MET A 13 2.190 14.266 -1.964 1.00 0.00 S ATOM 208 CE MET A 13 3.942 14.604 -1.664 1.00 0.00 C ATOM 0 H MET A 13 -1.263 10.133 -0.470 1.00 0.00 H new ATOM 0 HA MET A 13 0.824 10.953 -2.423 1.00 0.00 H new ATOM 0 HB2 MET A 13 -0.097 12.947 -1.021 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.492 12.117 0.406 1.00 0.00 H new ATOM 0 HG2 MET A 13 2.514 13.015 0.039 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.649 12.000 -1.383 1.00 0.00 H new ATOM 0 HE1 MET A 13 4.242 15.492 -2.221 1.00 0.00 H new ATOM 0 HE2 MET A 13 4.103 14.772 -0.599 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.538 13.752 -1.991 1.00 0.00 H new ATOM 218 N ILE A 14 2.464 9.524 -1.276 1.00 0.00 N ATOM 219 CA ILE A 14 3.360 8.527 -0.660 1.00 0.00 C ATOM 220 C ILE A 14 4.475 9.220 0.109 1.00 0.00 C ATOM 221 O ILE A 14 5.059 10.175 -0.367 1.00 0.00 O ATOM 222 CB ILE A 14 3.963 7.680 -1.773 1.00 0.00 C ATOM 223 CG1 ILE A 14 2.842 7.176 -2.672 1.00 0.00 C ATOM 224 CG2 ILE A 14 4.683 6.468 -1.141 1.00 0.00 C ATOM 225 CD1 ILE A 14 3.366 6.059 -3.575 1.00 0.00 C ATOM 0 H ILE A 14 2.781 9.904 -2.168 1.00 0.00 H new ATOM 0 HA ILE A 14 2.796 7.905 0.035 1.00 0.00 H new ATOM 0 HB ILE A 14 4.669 8.273 -2.355 1.00 0.00 H new ATOM 0 HG12 ILE A 14 2.014 6.808 -2.065 1.00 0.00 H new ATOM 0 HG13 ILE A 14 2.454 7.994 -3.278 1.00 0.00 H new ATOM 0 HG21 ILE A 14 5.119 5.853 -1.928 1.00 0.00 H new ATOM 0 HG22 ILE A 14 5.472 6.820 -0.476 1.00 0.00 H new ATOM 0 HG23 ILE A 14 3.967 5.875 -0.573 1.00 0.00 H new ATOM 0 HD11 ILE A 14 2.560 5.702 -4.216 1.00 0.00 H new ATOM 0 HD12 ILE A 14 4.179 6.441 -4.192 1.00 0.00 H new ATOM 0 HD13 ILE A 14 3.733 5.237 -2.961 1.00 0.00 H new ATOM 237 N TYR A 15 4.748 8.719 1.286 1.00 0.00 N ATOM 238 CA TYR A 15 5.818 9.322 2.120 1.00 0.00 C ATOM 239 C TYR A 15 7.046 8.402 2.198 1.00 0.00 C ATOM 240 O TYR A 15 6.977 7.253 1.810 1.00 0.00 O ATOM 241 CB TYR A 15 5.240 9.535 3.515 1.00 0.00 C ATOM 242 CG TYR A 15 3.957 10.361 3.405 1.00 0.00 C ATOM 243 CD1 TYR A 15 4.022 11.717 3.160 1.00 0.00 C ATOM 244 CD2 TYR A 15 2.720 9.766 3.550 1.00 0.00 C ATOM 245 CE1 TYR A 15 2.870 12.469 3.064 1.00 0.00 C ATOM 246 CE2 TYR A 15 1.565 10.520 3.453 1.00 0.00 C ATOM 247 CZ TYR A 15 1.632 11.877 3.209 1.00 0.00 C ATOM 248 OH TYR A 15 0.479 12.630 3.112 1.00 0.00 O ATOM 0 H TYR A 15 4.273 7.918 1.702 1.00 0.00 H new ATOM 0 HA TYR A 15 6.145 10.264 1.680 1.00 0.00 H new ATOM 0 HB2 TYR A 15 5.030 8.575 3.985 1.00 0.00 H new ATOM 0 HB3 TYR A 15 5.964 10.048 4.148 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.984 12.194 3.042 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.654 8.705 3.740 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.937 13.530 2.874 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.603 10.043 3.569 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.043 12.537 3.936 1.00 0.00 H new ATOM 258 N GLN A 16 8.155 8.935 2.703 1.00 0.00 N ATOM 259 CA GLN A 16 9.394 8.111 2.811 1.00 0.00 C ATOM 260 C GLN A 16 9.820 7.818 4.257 1.00 0.00 C ATOM 261 O GLN A 16 10.264 8.680 4.961 1.00 0.00 O ATOM 262 CB GLN A 16 10.513 8.891 2.132 1.00 0.00 C ATOM 263 CG GLN A 16 10.153 9.071 0.663 1.00 0.00 C ATOM 264 CD GLN A 16 11.392 9.526 -0.116 1.00 0.00 C ATOM 265 OE1 GLN A 16 12.429 8.895 -0.082 1.00 0.00 O ATOM 266 NE2 GLN A 16 11.325 10.618 -0.831 1.00 0.00 N ATOM 0 H GLN A 16 8.240 9.895 3.037 1.00 0.00 H new ATOM 0 HA GLN A 16 9.194 7.147 2.343 1.00 0.00 H new ATOM 0 HB2 GLN A 16 10.644 9.861 2.612 1.00 0.00 H new ATOM 0 HB3 GLN A 16 11.459 8.358 2.228 1.00 0.00 H new ATOM 0 HG2 GLN A 16 9.776 8.134 0.253 1.00 0.00 H new ATOM 0 HG3 GLN A 16 9.356 9.807 0.561 1.00 0.00 H new ATOM 0 HE21 GLN A 16 10.457 11.153 -0.864 1.00 0.00 H new ATOM 0 HE22 GLN A 16 12.140 10.935 -1.356 1.00 0.00 H new ATOM 275 N GLN A 17 9.675 6.573 4.608 1.00 0.00 N ATOM 276 CA GLN A 17 10.031 6.039 5.988 1.00 0.00 C ATOM 277 C GLN A 17 10.313 7.092 7.075 1.00 0.00 C ATOM 278 O GLN A 17 11.092 8.002 6.899 1.00 0.00 O ATOM 279 CB GLN A 17 11.295 5.179 5.844 1.00 0.00 C ATOM 280 CG GLN A 17 11.335 4.155 6.981 1.00 0.00 C ATOM 281 CD GLN A 17 12.745 3.576 7.090 1.00 0.00 C ATOM 282 OE1 GLN A 17 13.616 3.881 6.299 1.00 0.00 O ATOM 283 NE2 GLN A 17 13.015 2.738 8.054 1.00 0.00 N ATOM 0 H GLN A 17 9.309 5.859 3.978 1.00 0.00 H new ATOM 0 HA GLN A 17 9.148 5.496 6.325 1.00 0.00 H new ATOM 0 HB2 GLN A 17 11.296 4.671 4.880 1.00 0.00 H new ATOM 0 HB3 GLN A 17 12.184 5.809 5.874 1.00 0.00 H new ATOM 0 HG2 GLN A 17 11.050 4.627 7.921 1.00 0.00 H new ATOM 0 HG3 GLN A 17 10.616 3.358 6.793 1.00 0.00 H new ATOM 0 HE21 GLN A 17 12.289 2.477 8.722 1.00 0.00 H new ATOM 0 HE22 GLN A 17 13.952 2.344 8.140 1.00 0.00 H new ATOM 292 N HIS A 18 9.690 6.884 8.221 1.00 0.00 N ATOM 293 CA HIS A 18 9.871 7.822 9.370 1.00 0.00 C ATOM 294 C HIS A 18 9.482 9.238 9.009 1.00 0.00 C ATOM 295 O HIS A 18 10.014 10.188 9.552 1.00 0.00 O ATOM 296 CB HIS A 18 11.345 7.799 9.809 1.00 0.00 C ATOM 297 CG HIS A 18 11.761 6.356 10.107 1.00 0.00 C ATOM 298 ND1 HIS A 18 10.998 5.290 10.550 1.00 0.00 N flip ATOM 299 CD2 HIS A 18 12.922 5.909 9.993 1.00 0.00 C flip ATOM 300 CE1 HIS A 18 11.798 4.196 10.688 1.00 0.00 C flip ATOM 301 NE2 HIS A 18 12.983 4.683 10.316 1.00 0.00 N flip ATOM 0 H HIS A 18 9.063 6.100 8.403 1.00 0.00 H new ATOM 0 HA HIS A 18 9.220 7.493 10.180 1.00 0.00 H new ATOM 0 HB2 HIS A 18 11.977 8.217 9.025 1.00 0.00 H new ATOM 0 HB3 HIS A 18 11.483 8.420 10.694 1.00 0.00 H new ATOM 0 HD2 HIS A 18 13.768 6.493 9.661 1.00 0.00 H new ATOM 0 HE1 HIS A 18 11.541 3.199 11.013 1.00 0.00 H new ATOM 0 HE2 HIS A 18 13.841 4.132 10.294 1.00 0.00 H new ATOM 309 N GLN A 19 8.561 9.354 8.103 1.00 0.00 N ATOM 310 CA GLN A 19 8.107 10.697 7.679 1.00 0.00 C ATOM 311 C GLN A 19 6.723 10.966 8.264 1.00 0.00 C ATOM 312 O GLN A 19 5.817 10.171 8.115 1.00 0.00 O ATOM 313 CB GLN A 19 8.037 10.703 6.153 1.00 0.00 C ATOM 314 CG GLN A 19 7.663 12.111 5.645 1.00 0.00 C ATOM 315 CD GLN A 19 8.933 12.837 5.195 1.00 0.00 C ATOM 316 OE1 GLN A 19 9.217 13.938 5.624 1.00 0.00 O ATOM 317 NE2 GLN A 19 9.725 12.256 4.336 1.00 0.00 N ATOM 0 H GLN A 19 8.101 8.572 7.636 1.00 0.00 H new ATOM 0 HA GLN A 19 8.792 11.469 8.028 1.00 0.00 H new ATOM 0 HB2 GLN A 19 8.998 10.401 5.736 1.00 0.00 H new ATOM 0 HB3 GLN A 19 7.299 9.977 5.812 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.959 12.037 4.816 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.167 12.676 6.434 1.00 0.00 H new ATOM 0 HE21 GLN A 19 9.493 11.332 3.972 1.00 0.00 H new ATOM 0 HE22 GLN A 19 10.577 12.726 4.029 1.00 0.00 H new ATOM 326 N SER A 20 6.585 12.085 8.918 1.00 0.00 N ATOM 327 CA SER A 20 5.276 12.414 9.519 1.00 0.00 C ATOM 328 C SER A 20 4.373 13.217 8.596 1.00 0.00 C ATOM 329 O SER A 20 4.784 14.177 7.975 1.00 0.00 O ATOM 330 CB SER A 20 5.532 13.238 10.785 1.00 0.00 C ATOM 331 OG SER A 20 6.598 14.105 10.428 1.00 0.00 O ATOM 0 H SER A 20 7.320 12.778 9.059 1.00 0.00 H new ATOM 0 HA SER A 20 4.764 11.474 9.728 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.645 13.798 11.081 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.802 12.601 11.627 1.00 0.00 H new ATOM 0 HG SER A 20 6.826 14.675 11.192 1.00 0.00 H new ATOM 337 N TRP A 21 3.148 12.784 8.539 1.00 0.00 N ATOM 338 CA TRP A 21 2.141 13.457 7.694 1.00 0.00 C ATOM 339 C TRP A 21 0.783 13.279 8.340 1.00 0.00 C ATOM 340 O TRP A 21 0.316 12.175 8.517 1.00 0.00 O ATOM 341 CB TRP A 21 2.138 12.844 6.271 1.00 0.00 C ATOM 342 CG TRP A 21 1.295 11.550 6.225 1.00 0.00 C ATOM 343 CD1 TRP A 21 -0.010 11.515 5.942 1.00 0.00 C ATOM 344 CD2 TRP A 21 1.777 10.332 6.360 1.00 0.00 C ATOM 345 NE1 TRP A 21 -0.289 10.196 5.900 1.00 0.00 N ATOM 346 CE2 TRP A 21 0.789 9.381 6.153 1.00 0.00 C ATOM 347 CE3 TRP A 21 3.058 9.918 6.681 1.00 0.00 C ATOM 348 CZ2 TRP A 21 1.078 8.042 6.253 1.00 0.00 C ATOM 349 CZ3 TRP A 21 3.341 8.575 6.785 1.00 0.00 C ATOM 350 CH2 TRP A 21 2.353 7.638 6.571 1.00 0.00 C ATOM 0 H TRP A 21 2.800 11.976 9.055 1.00 0.00 H new ATOM 0 HA TRP A 21 2.378 14.517 7.606 1.00 0.00 H new ATOM 0 HB2 TRP A 21 1.738 13.568 5.561 1.00 0.00 H new ATOM 0 HB3 TRP A 21 3.161 12.627 5.963 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -0.682 12.346 5.784 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -1.221 9.834 5.698 1.00 0.00 H new ATOM 0 HE3 TRP A 21 3.835 10.648 6.850 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 0.305 7.308 6.082 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 4.341 8.254 7.035 1.00 0.00 H new ATOM 0 HH2 TRP A 21 2.581 6.585 6.653 1.00 0.00 H new ATOM 361 N LEU A 22 0.186 14.364 8.710 1.00 0.00 N ATOM 362 CA LEU A 22 -1.132 14.274 9.349 1.00 0.00 C ATOM 363 C LEU A 22 -2.253 14.325 8.338 1.00 0.00 C ATOM 364 O LEU A 22 -2.030 14.529 7.161 1.00 0.00 O ATOM 365 CB LEU A 22 -1.258 15.446 10.320 1.00 0.00 C ATOM 366 CG LEU A 22 -0.150 15.326 11.377 1.00 0.00 C ATOM 367 CD1 LEU A 22 0.993 16.248 11.011 1.00 0.00 C ATOM 368 CD2 LEU A 22 -0.701 15.721 12.750 1.00 0.00 C ATOM 0 H LEU A 22 0.557 15.307 8.596 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.213 13.319 9.868 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.170 16.392 9.785 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.238 15.439 10.797 1.00 0.00 H new ATOM 0 HG LEU A 22 0.205 14.296 11.413 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.781 16.165 11.759 1.00 0.00 H new ATOM 0 HD12 LEU A 22 1.389 15.967 10.035 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.634 17.276 10.975 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.088 15.635 13.497 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.058 16.750 12.716 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.526 15.060 13.015 1.00 0.00 H new ATOM 380 N ARG A 23 -3.443 14.134 8.827 1.00 0.00 N ATOM 381 CA ARG A 23 -4.619 14.157 7.938 1.00 0.00 C ATOM 382 C ARG A 23 -5.785 14.915 8.606 1.00 0.00 C ATOM 383 O ARG A 23 -5.813 15.069 9.811 1.00 0.00 O ATOM 384 CB ARG A 23 -5.011 12.680 7.704 1.00 0.00 C ATOM 385 CG ARG A 23 -4.384 12.180 6.387 1.00 0.00 C ATOM 386 CD ARG A 23 -4.048 10.692 6.523 1.00 0.00 C ATOM 387 NE ARG A 23 -5.297 9.938 6.819 1.00 0.00 N ATOM 388 CZ ARG A 23 -5.254 8.636 6.913 1.00 0.00 C ATOM 389 NH1 ARG A 23 -4.159 8.071 7.335 1.00 0.00 N ATOM 390 NH2 ARG A 23 -6.310 7.947 6.587 1.00 0.00 N ATOM 0 H ARG A 23 -3.647 13.962 9.812 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.395 14.665 7.000 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.669 12.066 8.537 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.096 12.584 7.661 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.076 12.335 5.559 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.483 12.749 6.160 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.595 10.323 5.603 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.320 10.542 7.320 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.179 10.434 6.947 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.353 8.644 7.586 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.107 7.055 7.415 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.151 8.425 6.265 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.296 6.929 6.654 1.00 0.00 H new ATOM 404 N PRO A 24 -6.739 15.383 7.797 1.00 0.00 N ATOM 405 CA PRO A 24 -7.888 16.114 8.321 1.00 0.00 C ATOM 406 C PRO A 24 -8.531 15.402 9.503 1.00 0.00 C ATOM 407 O PRO A 24 -8.224 14.263 9.794 1.00 0.00 O ATOM 408 CB PRO A 24 -8.880 16.192 7.143 1.00 0.00 C ATOM 409 CG PRO A 24 -8.149 15.631 5.886 1.00 0.00 C ATOM 410 CD PRO A 24 -6.744 15.192 6.336 1.00 0.00 C ATOM 0 HA PRO A 24 -7.591 17.095 8.691 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.777 15.612 7.357 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.198 17.221 6.976 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.699 14.789 5.465 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -8.084 16.391 5.107 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -6.551 14.152 6.073 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -5.970 15.791 5.856 1.00 0.00 H new ATOM 418 N VAL A 25 -9.415 16.096 10.159 1.00 0.00 N ATOM 419 CA VAL A 25 -10.103 15.499 11.328 1.00 0.00 C ATOM 420 C VAL A 25 -11.330 14.710 10.903 1.00 0.00 C ATOM 421 O VAL A 25 -11.735 14.753 9.758 1.00 0.00 O ATOM 422 CB VAL A 25 -10.541 16.659 12.267 1.00 0.00 C ATOM 423 CG1 VAL A 25 -9.702 17.902 11.956 1.00 0.00 C ATOM 424 CG2 VAL A 25 -12.030 17.008 12.049 1.00 0.00 C ATOM 0 H VAL A 25 -9.690 17.052 9.934 1.00 0.00 H new ATOM 0 HA VAL A 25 -9.423 14.814 11.834 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.395 16.341 13.299 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.005 18.719 12.611 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -8.647 17.679 12.118 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.856 18.194 10.917 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -12.314 17.822 12.716 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -12.184 17.316 11.015 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -12.644 16.133 12.262 1.00 0.00 H new ATOM 434 N LEU A 26 -11.903 14.001 11.836 1.00 0.00 N ATOM 435 CA LEU A 26 -13.101 13.208 11.501 1.00 0.00 C ATOM 436 C LEU A 26 -14.292 14.139 11.310 1.00 0.00 C ATOM 437 O LEU A 26 -14.748 14.348 10.206 1.00 0.00 O ATOM 438 CB LEU A 26 -13.396 12.234 12.664 1.00 0.00 C ATOM 439 CG LEU A 26 -12.082 11.650 13.183 1.00 0.00 C ATOM 440 CD1 LEU A 26 -12.389 10.575 14.227 1.00 0.00 C ATOM 441 CD2 LEU A 26 -11.316 11.017 12.019 1.00 0.00 C ATOM 0 H LEU A 26 -11.591 13.941 12.805 1.00 0.00 H new ATOM 0 HA LEU A 26 -12.928 12.650 10.581 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -13.917 12.756 13.467 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -14.054 11.434 12.325 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.480 12.440 13.632 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -11.456 10.154 14.601 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -12.944 11.018 15.053 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -12.986 9.785 13.771 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -10.378 10.599 12.385 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -11.918 10.224 11.576 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -11.106 11.777 11.266 1.00 0.00 H new ATOM 453 N ARG A 27 -14.761 14.689 12.396 1.00 0.00 N ATOM 454 CA ARG A 27 -15.921 15.613 12.314 1.00 0.00 C ATOM 455 C ARG A 27 -15.860 16.637 13.439 1.00 0.00 C ATOM 456 O ARG A 27 -16.602 17.600 13.449 1.00 0.00 O ATOM 457 CB ARG A 27 -17.212 14.791 12.467 1.00 0.00 C ATOM 458 CG ARG A 27 -17.311 13.802 11.309 1.00 0.00 C ATOM 459 CD ARG A 27 -18.732 13.246 11.234 1.00 0.00 C ATOM 460 NE ARG A 27 -18.783 12.205 10.169 1.00 0.00 N ATOM 461 CZ ARG A 27 -19.920 11.934 9.588 1.00 0.00 C ATOM 462 NH1 ARG A 27 -20.268 12.616 8.531 1.00 0.00 N ATOM 463 NH2 ARG A 27 -20.673 10.991 10.086 1.00 0.00 N ATOM 0 H ARG A 27 -14.390 14.537 13.334 1.00 0.00 H new ATOM 0 HA ARG A 27 -15.901 16.132 11.356 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -17.209 14.258 13.418 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -18.080 15.451 12.474 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -17.052 14.295 10.372 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -16.598 12.989 11.449 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -19.022 12.819 12.194 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -19.439 14.046 11.015 1.00 0.00 H new ATOM 0 HE ARG A 27 -17.935 11.708 9.896 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -19.655 13.348 8.171 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -21.153 12.417 8.065 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -20.369 10.480 10.915 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -21.565 10.765 9.646 1.00 0.00 H new ATOM 477 N SER A 28 -14.973 16.407 14.366 1.00 0.00 N ATOM 478 CA SER A 28 -14.839 17.348 15.503 1.00 0.00 C ATOM 479 C SER A 28 -13.777 18.412 15.227 1.00 0.00 C ATOM 480 O SER A 28 -13.969 19.285 14.404 1.00 0.00 O ATOM 481 CB SER A 28 -14.421 16.541 16.740 1.00 0.00 C ATOM 482 OG SER A 28 -15.614 15.892 17.150 1.00 0.00 O ATOM 0 H SER A 28 -14.338 15.609 14.382 1.00 0.00 H new ATOM 0 HA SER A 28 -15.792 17.853 15.657 1.00 0.00 H new ATOM 0 HB2 SER A 28 -13.638 15.821 16.500 1.00 0.00 H new ATOM 0 HB3 SER A 28 -14.030 17.188 17.525 1.00 0.00 H new ATOM 0 HG SER A 28 -15.433 15.347 17.944 1.00 0.00 H new ATOM 488 N ASN A 29 -12.672 18.318 15.924 1.00 0.00 N ATOM 489 CA ASN A 29 -11.589 19.314 15.715 1.00 0.00 C ATOM 490 C ASN A 29 -10.219 18.702 15.979 1.00 0.00 C ATOM 491 O ASN A 29 -9.230 19.402 16.054 1.00 0.00 O ATOM 492 CB ASN A 29 -11.803 20.468 16.706 1.00 0.00 C ATOM 493 CG ASN A 29 -11.155 21.736 16.152 1.00 0.00 C ATOM 494 OD1 ASN A 29 -10.006 22.027 16.418 1.00 0.00 O ATOM 495 ND2 ASN A 29 -11.857 22.517 15.377 1.00 0.00 N ATOM 0 H ASN A 29 -12.478 17.600 16.622 1.00 0.00 H new ATOM 0 HA ASN A 29 -11.623 19.659 14.682 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -12.869 20.631 16.867 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -11.369 20.217 17.674 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -11.440 23.367 14.998 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -12.822 22.277 15.151 1.00 0.00 H new ATOM 502 N ARG A 30 -10.184 17.411 16.118 1.00 0.00 N ATOM 503 CA ARG A 30 -8.897 16.745 16.376 1.00 0.00 C ATOM 504 C ARG A 30 -8.041 16.720 15.130 1.00 0.00 C ATOM 505 O ARG A 30 -8.389 17.290 14.125 1.00 0.00 O ATOM 506 CB ARG A 30 -9.187 15.298 16.778 1.00 0.00 C ATOM 507 CG ARG A 30 -10.078 15.287 18.010 1.00 0.00 C ATOM 508 CD ARG A 30 -9.488 14.318 19.026 1.00 0.00 C ATOM 509 NE ARG A 30 -9.324 12.983 18.380 1.00 0.00 N ATOM 510 CZ ARG A 30 -9.564 11.902 19.069 1.00 0.00 C ATOM 511 NH1 ARG A 30 -10.799 11.606 19.369 1.00 0.00 N ATOM 512 NH2 ARG A 30 -8.561 11.148 19.431 1.00 0.00 N ATOM 0 H ARG A 30 -10.994 16.793 16.063 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.368 17.287 17.159 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.675 14.772 15.958 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.255 14.772 16.985 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -10.146 16.288 18.437 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -11.090 14.985 17.742 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.526 14.685 19.383 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.141 14.239 19.895 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.026 12.916 17.407 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.558 12.216 19.065 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.005 10.764 19.907 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.609 11.408 19.174 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.730 10.299 19.970 1.00 0.00 H new ATOM 526 N VAL A 31 -6.928 16.067 15.234 1.00 0.00 N ATOM 527 CA VAL A 31 -6.008 15.972 14.069 1.00 0.00 C ATOM 528 C VAL A 31 -5.495 14.552 13.953 1.00 0.00 C ATOM 529 O VAL A 31 -5.170 13.932 14.944 1.00 0.00 O ATOM 530 CB VAL A 31 -4.819 16.916 14.300 1.00 0.00 C ATOM 531 CG1 VAL A 31 -5.219 18.339 13.905 1.00 0.00 C ATOM 532 CG2 VAL A 31 -4.441 16.888 15.779 1.00 0.00 C ATOM 0 H VAL A 31 -6.610 15.591 16.078 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.535 16.248 13.156 1.00 0.00 H new ATOM 0 HB VAL A 31 -3.970 16.596 13.696 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.377 19.012 14.068 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -5.501 18.359 12.852 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -6.064 18.661 14.513 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.597 17.556 15.952 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.291 17.215 16.378 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -4.165 15.873 16.065 1.00 0.00 H new ATOM 542 N GLU A 32 -5.426 14.050 12.750 1.00 0.00 N ATOM 543 CA GLU A 32 -4.935 12.670 12.589 1.00 0.00 C ATOM 544 C GLU A 32 -3.434 12.655 12.404 1.00 0.00 C ATOM 545 O GLU A 32 -2.924 13.152 11.426 1.00 0.00 O ATOM 546 CB GLU A 32 -5.587 12.062 11.344 1.00 0.00 C ATOM 547 CG GLU A 32 -6.963 11.507 11.718 1.00 0.00 C ATOM 548 CD GLU A 32 -7.619 10.902 10.475 1.00 0.00 C ATOM 549 OE1 GLU A 32 -7.343 9.739 10.228 1.00 0.00 O ATOM 550 OE2 GLU A 32 -8.358 11.637 9.842 1.00 0.00 O ATOM 0 H GLU A 32 -5.686 14.533 11.890 1.00 0.00 H new ATOM 0 HA GLU A 32 -5.187 12.098 13.482 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -5.686 12.818 10.565 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.959 11.268 10.940 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -6.863 10.750 12.496 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -7.590 12.301 12.124 1.00 0.00 H new ATOM 557 N TYR A 33 -2.751 12.091 13.351 1.00 0.00 N ATOM 558 CA TYR A 33 -1.291 12.031 13.249 1.00 0.00 C ATOM 559 C TYR A 33 -0.905 10.769 12.537 1.00 0.00 C ATOM 560 O TYR A 33 -1.219 9.699 13.001 1.00 0.00 O ATOM 561 CB TYR A 33 -0.707 12.003 14.666 1.00 0.00 C ATOM 562 CG TYR A 33 0.729 12.530 14.633 1.00 0.00 C ATOM 563 CD1 TYR A 33 1.738 11.779 14.067 1.00 0.00 C ATOM 564 CD2 TYR A 33 1.034 13.766 15.167 1.00 0.00 C ATOM 565 CE1 TYR A 33 3.033 12.256 14.034 1.00 0.00 C ATOM 566 CE2 TYR A 33 2.328 14.243 15.133 1.00 0.00 C ATOM 567 CZ TYR A 33 3.338 13.493 14.566 1.00 0.00 C ATOM 568 OH TYR A 33 4.631 13.971 14.533 1.00 0.00 O ATOM 0 H TYR A 33 -3.149 11.670 14.190 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.913 12.894 12.702 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -1.315 12.613 15.334 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.724 10.986 15.059 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.513 10.810 13.646 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.254 14.364 15.615 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.814 11.657 13.589 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.553 15.212 15.554 1.00 0.00 H new ATOM 0 HH TYR A 33 4.663 14.857 14.951 1.00 0.00 H new ATOM 578 N CYS A 34 -0.242 10.901 11.408 1.00 0.00 N ATOM 579 CA CYS A 34 0.156 9.660 10.667 1.00 0.00 C ATOM 580 C CYS A 34 1.603 9.701 10.171 1.00 0.00 C ATOM 581 O CYS A 34 1.965 10.528 9.364 1.00 0.00 O ATOM 582 CB CYS A 34 -0.781 9.505 9.455 1.00 0.00 C ATOM 583 SG CYS A 34 -2.219 8.421 9.647 1.00 0.00 S ATOM 0 H CYS A 34 0.033 11.785 10.980 1.00 0.00 H new ATOM 0 HA CYS A 34 0.076 8.819 11.355 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.141 10.496 9.178 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.190 9.135 8.617 1.00 0.00 H new ATOM 588 N TRP A 35 2.398 8.776 10.670 1.00 0.00 N ATOM 589 CA TRP A 35 3.832 8.708 10.263 1.00 0.00 C ATOM 590 C TRP A 35 4.211 7.261 9.941 1.00 0.00 C ATOM 591 O TRP A 35 3.613 6.344 10.453 1.00 0.00 O ATOM 592 CB TRP A 35 4.707 9.203 11.430 1.00 0.00 C ATOM 593 CG TRP A 35 5.222 8.002 12.239 1.00 0.00 C ATOM 594 CD1 TRP A 35 6.331 7.352 11.945 1.00 0.00 C ATOM 595 CD2 TRP A 35 4.663 7.518 13.334 1.00 0.00 C ATOM 596 NE1 TRP A 35 6.438 6.435 12.916 1.00 0.00 N ATOM 597 CE2 TRP A 35 5.419 6.475 13.847 1.00 0.00 C ATOM 598 CE3 TRP A 35 3.502 7.900 13.988 1.00 0.00 C ATOM 599 CZ2 TRP A 35 5.023 5.828 15.001 1.00 0.00 C ATOM 600 CZ3 TRP A 35 3.111 7.250 15.143 1.00 0.00 C ATOM 601 CH2 TRP A 35 3.871 6.216 15.649 1.00 0.00 C ATOM 0 H TRP A 35 2.108 8.066 11.343 1.00 0.00 H new ATOM 0 HA TRP A 35 3.988 9.330 9.382 1.00 0.00 H new ATOM 0 HB2 TRP A 35 5.547 9.782 11.047 1.00 0.00 H new ATOM 0 HB3 TRP A 35 4.130 9.866 12.074 1.00 0.00 H new ATOM 0 HD1 TRP A 35 6.999 7.520 11.113 1.00 0.00 H new ATOM 0 HE1 TRP A 35 7.206 5.765 12.963 1.00 0.00 H new ATOM 0 HE3 TRP A 35 2.902 8.707 13.594 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 5.617 5.017 15.396 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 2.207 7.553 15.651 1.00 0.00 H new ATOM 0 HH2 TRP A 35 3.563 5.711 16.553 1.00 0.00 H new ATOM 612 N CYS A 36 5.202 7.080 9.104 1.00 0.00 N ATOM 613 CA CYS A 36 5.614 5.685 8.750 1.00 0.00 C ATOM 614 C CYS A 36 6.676 5.143 9.695 1.00 0.00 C ATOM 615 O CYS A 36 7.737 5.715 9.835 1.00 0.00 O ATOM 616 CB CYS A 36 6.216 5.693 7.342 1.00 0.00 C ATOM 617 SG CYS A 36 5.883 4.262 6.280 1.00 0.00 S ATOM 0 H CYS A 36 5.737 7.824 8.656 1.00 0.00 H new ATOM 0 HA CYS A 36 4.728 5.054 8.817 1.00 0.00 H new ATOM 0 HB2 CYS A 36 5.856 6.584 6.828 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.297 5.795 7.439 1.00 0.00 H new ATOM 622 N ASN A 37 6.381 4.033 10.316 1.00 0.00 N ATOM 623 CA ASN A 37 7.369 3.446 11.250 1.00 0.00 C ATOM 624 C ASN A 37 8.248 2.444 10.515 1.00 0.00 C ATOM 625 O ASN A 37 9.313 2.084 10.977 1.00 0.00 O ATOM 626 CB ASN A 37 6.615 2.713 12.367 1.00 0.00 C ATOM 627 CG ASN A 37 7.608 2.283 13.446 1.00 0.00 C ATOM 628 OD1 ASN A 37 8.084 1.165 13.457 1.00 0.00 O ATOM 629 ND2 ASN A 37 7.950 3.139 14.370 1.00 0.00 N ATOM 0 H ASN A 37 5.507 3.516 10.216 1.00 0.00 H new ATOM 0 HA ASN A 37 7.992 4.239 11.663 1.00 0.00 H new ATOM 0 HB2 ASN A 37 5.853 3.364 12.796 1.00 0.00 H new ATOM 0 HB3 ASN A 37 6.099 1.842 11.963 1.00 0.00 H new ATOM 0 HD21 ASN A 37 8.613 2.868 15.096 1.00 0.00 H new ATOM 0 HD22 ASN A 37 7.554 4.079 14.366 1.00 0.00 H new ATOM 636 N SER A 38 7.781 2.014 9.371 1.00 0.00 N ATOM 637 CA SER A 38 8.564 1.036 8.577 1.00 0.00 C ATOM 638 C SER A 38 7.890 0.778 7.233 1.00 0.00 C ATOM 639 O SER A 38 8.527 0.366 6.284 1.00 0.00 O ATOM 640 CB SER A 38 8.626 -0.285 9.358 1.00 0.00 C ATOM 641 OG SER A 38 9.817 -0.181 10.124 1.00 0.00 O ATOM 0 H SER A 38 6.893 2.300 8.958 1.00 0.00 H new ATOM 0 HA SER A 38 9.564 1.434 8.402 1.00 0.00 H new ATOM 0 HB2 SER A 38 7.752 -0.412 9.996 1.00 0.00 H new ATOM 0 HB3 SER A 38 8.658 -1.143 8.687 1.00 0.00 H new ATOM 0 HG SER A 38 9.735 0.563 10.756 1.00 0.00 H new ATOM 647 N GLY A 39 6.609 1.028 7.181 1.00 0.00 N ATOM 648 CA GLY A 39 5.867 0.805 5.907 1.00 0.00 C ATOM 649 C GLY A 39 4.410 0.444 6.201 1.00 0.00 C ATOM 650 O GLY A 39 3.654 0.128 5.302 1.00 0.00 O ATOM 0 H GLY A 39 6.048 1.374 7.959 1.00 0.00 H new ATOM 0 HA2 GLY A 39 5.910 1.703 5.291 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.340 0.005 5.337 1.00 0.00 H new ATOM 654 N ARG A 40 4.049 0.504 7.462 1.00 0.00 N ATOM 655 CA ARG A 40 2.650 0.170 7.848 1.00 0.00 C ATOM 656 C ARG A 40 1.890 1.430 8.235 1.00 0.00 C ATOM 657 O ARG A 40 0.802 1.363 8.773 1.00 0.00 O ATOM 658 CB ARG A 40 2.694 -0.774 9.062 1.00 0.00 C ATOM 659 CG ARG A 40 3.475 -0.106 10.199 1.00 0.00 C ATOM 660 CD ARG A 40 3.608 -1.098 11.360 1.00 0.00 C ATOM 661 NE ARG A 40 4.307 -0.432 12.498 1.00 0.00 N ATOM 662 CZ ARG A 40 4.981 -1.158 13.351 1.00 0.00 C ATOM 663 NH1 ARG A 40 4.363 -2.107 14.000 1.00 0.00 N ATOM 664 NH2 ARG A 40 6.252 -0.912 13.524 1.00 0.00 N ATOM 0 H ARG A 40 4.662 0.769 8.233 1.00 0.00 H new ATOM 0 HA ARG A 40 2.146 -0.302 7.005 1.00 0.00 H new ATOM 0 HB2 ARG A 40 1.682 -1.009 9.391 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.167 -1.717 8.786 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.461 0.200 9.850 1.00 0.00 H new ATOM 0 HG3 ARG A 40 2.960 0.796 10.531 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.623 -1.442 11.674 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.166 -1.978 11.040 1.00 0.00 H new ATOM 0 HE ARG A 40 4.259 0.581 12.609 1.00 0.00 H new ATOM 0 HH11 ARG A 40 3.370 -2.272 13.838 1.00 0.00 H new ATOM 0 HH12 ARG A 40 4.873 -2.683 14.669 1.00 0.00 H new ATOM 0 HH21 ARG A 40 6.703 -0.164 12.998 1.00 0.00 H new ATOM 0 HH22 ARG A 40 6.794 -1.468 14.185 1.00 0.00 H new ATOM 678 N ALA A 41 2.479 2.558 7.953 1.00 0.00 N ATOM 679 CA ALA A 41 1.813 3.835 8.295 1.00 0.00 C ATOM 680 C ALA A 41 1.288 3.804 9.719 1.00 0.00 C ATOM 681 O ALA A 41 0.208 3.311 9.977 1.00 0.00 O ATOM 682 CB ALA A 41 0.631 4.054 7.337 1.00 0.00 C ATOM 0 H ALA A 41 3.390 2.646 7.502 1.00 0.00 H new ATOM 0 HA ALA A 41 2.539 4.643 8.204 1.00 0.00 H new ATOM 0 HB1 ALA A 41 0.134 4.993 7.581 1.00 0.00 H new ATOM 0 HB2 ALA A 41 0.997 4.093 6.311 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -0.077 3.231 7.439 1.00 0.00 H new ATOM 688 N GLN A 42 2.064 4.331 10.620 1.00 0.00 N ATOM 689 CA GLN A 42 1.636 4.345 12.029 1.00 0.00 C ATOM 690 C GLN A 42 0.858 5.613 12.285 1.00 0.00 C ATOM 691 O GLN A 42 1.191 6.644 11.747 1.00 0.00 O ATOM 692 CB GLN A 42 2.895 4.340 12.898 1.00 0.00 C ATOM 693 CG GLN A 42 2.793 3.217 13.929 1.00 0.00 C ATOM 694 CD GLN A 42 1.585 3.463 14.835 1.00 0.00 C ATOM 695 OE1 GLN A 42 1.182 4.588 15.060 1.00 0.00 O ATOM 696 NE2 GLN A 42 0.978 2.442 15.373 1.00 0.00 N ATOM 0 H GLN A 42 2.975 4.751 10.435 1.00 0.00 H new ATOM 0 HA GLN A 42 1.011 3.481 12.258 1.00 0.00 H new ATOM 0 HB2 GLN A 42 3.779 4.199 12.276 1.00 0.00 H new ATOM 0 HB3 GLN A 42 3.008 5.301 13.400 1.00 0.00 H new ATOM 0 HG2 GLN A 42 2.694 2.255 13.426 1.00 0.00 H new ATOM 0 HG3 GLN A 42 3.705 3.172 14.525 1.00 0.00 H new ATOM 0 HE21 GLN A 42 1.311 1.496 15.188 1.00 0.00 H new ATOM 0 HE22 GLN A 42 0.170 2.590 15.978 1.00 0.00 H new ATOM 705 N CYS A 43 -0.175 5.541 13.087 1.00 0.00 N ATOM 706 CA CYS A 43 -0.937 6.784 13.334 1.00 0.00 C ATOM 707 C CYS A 43 -1.611 6.827 14.690 1.00 0.00 C ATOM 708 O CYS A 43 -1.815 5.820 15.338 1.00 0.00 O ATOM 709 CB CYS A 43 -2.017 6.897 12.250 1.00 0.00 C ATOM 710 SG CYS A 43 -1.481 6.760 10.527 1.00 0.00 S ATOM 0 H CYS A 43 -0.509 4.703 13.563 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.228 7.611 13.310 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.762 6.123 12.434 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.518 7.857 12.372 1.00 0.00 H new ATOM 715 N HIS A 44 -1.946 8.029 15.081 1.00 0.00 N ATOM 716 CA HIS A 44 -2.617 8.242 16.386 1.00 0.00 C ATOM 717 C HIS A 44 -3.413 9.536 16.340 1.00 0.00 C ATOM 718 O HIS A 44 -3.393 10.229 15.340 1.00 0.00 O ATOM 719 CB HIS A 44 -1.556 8.325 17.500 1.00 0.00 C ATOM 720 CG HIS A 44 -0.770 9.636 17.392 1.00 0.00 C ATOM 721 ND1 HIS A 44 -1.185 10.936 17.616 1.00 0.00 N flip ATOM 722 CD2 HIS A 44 0.442 9.719 17.098 1.00 0.00 C flip ATOM 723 CE1 HIS A 44 -0.128 11.778 17.432 1.00 0.00 C flip ATOM 724 NE2 HIS A 44 0.844 10.922 17.112 1.00 0.00 N flip ATOM 0 H HIS A 44 -1.779 8.878 14.541 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.291 7.410 16.591 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -2.038 8.262 18.476 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -0.874 7.478 17.426 1.00 0.00 H new ATOM 0 HD2 HIS A 44 1.069 8.872 16.862 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -0.088 12.854 17.522 1.00 0.00 H new ATOM 0 HE2 HIS A 44 1.802 11.203 16.902 1.00 0.00 H new ATOM 732 N SER A 45 -4.100 9.845 17.412 1.00 0.00 N ATOM 733 CA SER A 45 -4.904 11.104 17.428 1.00 0.00 C ATOM 734 C SER A 45 -4.635 11.941 18.673 1.00 0.00 C ATOM 735 O SER A 45 -4.914 11.527 19.781 1.00 0.00 O ATOM 736 CB SER A 45 -6.393 10.726 17.402 1.00 0.00 C ATOM 737 OG SER A 45 -7.069 11.973 17.436 1.00 0.00 O ATOM 0 H SER A 45 -4.139 9.288 18.266 1.00 0.00 H new ATOM 0 HA SER A 45 -4.624 11.699 16.558 1.00 0.00 H new ATOM 0 HB2 SER A 45 -6.645 10.161 16.505 1.00 0.00 H new ATOM 0 HB3 SER A 45 -6.661 10.104 18.256 1.00 0.00 H new ATOM 0 HG SER A 45 -7.356 12.214 16.531 1.00 0.00 H new ATOM 743 N VAL A 46 -4.094 13.112 18.448 1.00 0.00 N ATOM 744 CA VAL A 46 -3.781 14.032 19.572 1.00 0.00 C ATOM 745 C VAL A 46 -4.457 15.404 19.303 1.00 0.00 C ATOM 746 O VAL A 46 -4.026 16.120 18.424 1.00 0.00 O ATOM 747 CB VAL A 46 -2.254 14.246 19.600 1.00 0.00 C ATOM 748 CG1 VAL A 46 -1.934 15.466 20.468 1.00 0.00 C ATOM 749 CG2 VAL A 46 -1.582 13.011 20.201 1.00 0.00 C ATOM 0 H VAL A 46 -3.855 13.469 17.523 1.00 0.00 H new ATOM 0 HA VAL A 46 -4.137 13.615 20.514 1.00 0.00 H new ATOM 0 HB VAL A 46 -1.886 14.407 18.587 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -0.856 15.623 20.492 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.420 16.348 20.050 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -2.299 15.297 21.481 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -0.502 13.158 20.222 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -1.947 12.856 21.216 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.817 12.137 19.593 1.00 0.00 H new ATOM 759 N PRO A 47 -5.502 15.771 20.062 1.00 0.00 N ATOM 760 CA PRO A 47 -6.162 17.051 19.831 1.00 0.00 C ATOM 761 C PRO A 47 -5.195 18.217 19.945 1.00 0.00 C ATOM 762 O PRO A 47 -4.039 18.047 20.275 1.00 0.00 O ATOM 763 CB PRO A 47 -7.246 17.159 20.915 1.00 0.00 C ATOM 764 CG PRO A 47 -7.222 15.828 21.728 1.00 0.00 C ATOM 765 CD PRO A 47 -6.054 14.984 21.185 1.00 0.00 C ATOM 0 HA PRO A 47 -6.574 17.094 18.823 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -7.054 18.011 21.567 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.226 17.317 20.464 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -7.090 16.029 22.791 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -8.166 15.294 21.619 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.301 14.812 21.954 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.397 14.005 20.850 1.00 0.00 H new ATOM 773 N VAL A 48 -5.695 19.383 19.666 1.00 0.00 N ATOM 774 CA VAL A 48 -4.836 20.593 19.744 1.00 0.00 C ATOM 775 C VAL A 48 -4.276 20.789 21.148 1.00 0.00 C ATOM 776 O VAL A 48 -3.332 21.529 21.344 1.00 0.00 O ATOM 777 CB VAL A 48 -5.694 21.811 19.383 1.00 0.00 C ATOM 778 CG1 VAL A 48 -6.614 22.148 20.559 1.00 0.00 C ATOM 779 CG2 VAL A 48 -4.782 23.005 19.095 1.00 0.00 C ATOM 0 H VAL A 48 -6.661 19.552 19.387 1.00 0.00 H new ATOM 0 HA VAL A 48 -3.999 20.475 19.056 1.00 0.00 H new ATOM 0 HB VAL A 48 -6.294 21.588 18.501 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -7.226 23.014 20.306 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -7.260 21.296 20.771 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -6.012 22.374 21.439 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -5.389 23.873 18.838 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -4.185 23.229 19.979 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -4.121 22.765 18.262 1.00 0.00 H new ATOM 789 N LYS A 49 -4.865 20.124 22.099 1.00 0.00 N ATOM 790 CA LYS A 49 -4.378 20.261 23.494 1.00 0.00 C ATOM 791 C LYS A 49 -2.916 19.842 23.605 1.00 0.00 C ATOM 792 O LYS A 49 -2.586 18.683 23.452 1.00 0.00 O ATOM 793 CB LYS A 49 -5.229 19.343 24.391 1.00 0.00 C ATOM 794 CG LYS A 49 -6.096 20.196 25.331 1.00 0.00 C ATOM 795 CD LYS A 49 -7.147 20.959 24.512 1.00 0.00 C ATOM 796 CE LYS A 49 -8.496 20.251 24.642 1.00 0.00 C ATOM 797 NZ LYS A 49 -9.489 20.846 23.705 1.00 0.00 N ATOM 0 H LYS A 49 -5.658 19.495 21.971 1.00 0.00 H new ATOM 0 HA LYS A 49 -4.462 21.303 23.802 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -5.863 18.704 23.776 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -4.582 18.686 24.973 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -6.586 19.559 26.068 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -5.470 20.898 25.882 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -7.226 21.987 24.867 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -6.846 21.005 23.465 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -8.378 19.188 24.430 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -8.859 20.333 25.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -10.400 20.354 23.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -9.614 21.854 23.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -9.148 20.746 22.728 1.00 0.00 H new ATOM 811 N SER A 50 -2.064 20.796 23.871 1.00 0.00 N ATOM 812 CA SER A 50 -0.621 20.471 23.997 1.00 0.00 C ATOM 813 C SER A 50 0.084 21.476 24.901 1.00 0.00 C ATOM 814 O SER A 50 0.586 22.441 24.348 1.00 0.00 O ATOM 815 CB SER A 50 0.013 20.535 22.599 1.00 0.00 C ATOM 816 OG SER A 50 1.385 20.245 22.827 1.00 0.00 O ATOM 817 OXT SER A 50 0.083 21.225 26.094 1.00 0.00 O ATOM 0 H SER A 50 -2.306 21.778 24.005 1.00 0.00 H new ATOM 0 HA SER A 50 -0.516 19.477 24.431 1.00 0.00 H new ATOM 0 HB2 SER A 50 -0.440 19.811 21.922 1.00 0.00 H new ATOM 0 HB3 SER A 50 -0.117 21.518 22.147 1.00 0.00 H new ATOM 0 HG SER A 50 1.869 20.264 21.975 1.00 0.00 H new TER 823 SER A 50