USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 325 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 22 TYR OH : rot -32:sc= 1.23 USER MOD Set 1.2: A 27 GLN : amide:sc= 0.909 K(o=2.1,f=-3) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 15:sc= 1.55 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -146:sc= -0.152 (180deg=-0.777) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -166:sc= -0.962 (180deg=-1.24) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -4 K(o=-4,f=-15!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN :FLIP amide:sc= -10.8! C(o=-18!,f=-11!) USER MOD Single : A 28 GLN : amide:sc= -0.0214 X(o=-0.021,f=-0.16) USER MOD Single : A 29 SER OG : rot -119:sc= 0.904 USER MOD Single : A 30 SER OG : rot 180:sc= 0.138 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ -170:sc= -0.835 (180deg=-0.944) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.607 -9.807 -1.417 1.00 0.00 N ATOM 2 CA CYS A 1 3.772 -8.648 -0.998 1.00 0.00 C ATOM 3 C CYS A 1 4.199 -8.164 0.393 1.00 0.00 C ATOM 4 O CYS A 1 4.347 -8.947 1.312 1.00 0.00 O ATOM 5 CB CYS A 1 2.295 -9.065 -0.961 1.00 0.00 C ATOM 6 SG CYS A 1 1.949 -9.998 0.551 1.00 0.00 S ATOM 0 H1 CYS A 1 4.309 -10.127 -2.361 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.607 -9.522 -1.448 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.490 -10.584 -0.735 1.00 0.00 H new ATOM 0 HA CYS A 1 3.907 -7.838 -1.715 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.658 -8.181 -1.006 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.059 -9.673 -1.835 1.00 0.00 H new ATOM 13 N GLY A 2 4.394 -6.880 0.560 1.00 0.00 N ATOM 14 CA GLY A 2 4.805 -6.360 1.896 1.00 0.00 C ATOM 15 C GLY A 2 3.670 -6.574 2.904 1.00 0.00 C ATOM 16 O GLY A 2 3.870 -7.099 3.981 1.00 0.00 O ATOM 0 H GLY A 2 4.287 -6.174 -0.168 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.706 -6.871 2.234 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.047 -5.300 1.826 1.00 0.00 H new ATOM 20 N SER A 3 2.494 -6.150 2.549 1.00 0.00 N ATOM 21 CA SER A 3 1.295 -6.278 3.437 1.00 0.00 C ATOM 22 C SER A 3 1.210 -5.082 4.391 1.00 0.00 C ATOM 23 O SER A 3 1.902 -4.094 4.234 1.00 0.00 O ATOM 24 CB SER A 3 1.372 -7.575 4.252 1.00 0.00 C ATOM 25 OG SER A 3 0.058 -7.962 4.630 1.00 0.00 O ATOM 0 H SER A 3 2.302 -5.705 1.652 1.00 0.00 H new ATOM 0 HA SER A 3 0.404 -6.301 2.809 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.842 -8.363 3.663 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.990 -7.427 5.137 1.00 0.00 H new ATOM 0 HG SER A 3 -0.596 -7.461 4.099 1.00 0.00 H new ATOM 31 N LYS A 4 0.346 -5.158 5.367 1.00 0.00 N ATOM 32 CA LYS A 4 0.179 -4.021 6.323 1.00 0.00 C ATOM 33 C LYS A 4 1.542 -3.632 6.890 1.00 0.00 C ATOM 34 O LYS A 4 2.287 -4.469 7.360 1.00 0.00 O ATOM 35 CB LYS A 4 -0.755 -4.470 7.456 1.00 0.00 C ATOM 36 CG LYS A 4 -1.120 -3.283 8.346 1.00 0.00 C ATOM 37 CD LYS A 4 -2.176 -3.732 9.364 1.00 0.00 C ATOM 38 CE LYS A 4 -2.577 -2.557 10.266 1.00 0.00 C ATOM 39 NZ LYS A 4 -1.961 -2.736 11.610 1.00 0.00 N ATOM 0 H LYS A 4 -0.255 -5.962 5.546 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.250 -3.157 5.815 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.660 -4.911 7.037 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.270 -5.244 8.051 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.234 -2.911 8.861 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.505 -2.462 7.741 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.053 -4.116 8.843 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -1.783 -4.548 9.971 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -2.248 -1.616 9.825 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -3.662 -2.505 10.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -2.231 -1.941 12.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -2.296 -3.627 12.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.926 -2.765 11.516 1.00 0.00 H new ATOM 53 N ARG A 5 1.890 -2.369 6.834 1.00 0.00 N ATOM 54 CA ARG A 5 3.220 -1.954 7.353 1.00 0.00 C ATOM 55 C ARG A 5 4.256 -2.897 6.748 1.00 0.00 C ATOM 56 O ARG A 5 4.623 -3.890 7.342 1.00 0.00 O ATOM 57 CB ARG A 5 3.222 -2.060 8.882 1.00 0.00 C ATOM 58 CG ARG A 5 4.605 -1.706 9.436 1.00 0.00 C ATOM 59 CD ARG A 5 4.616 -1.945 10.949 1.00 0.00 C ATOM 60 NE ARG A 5 3.684 -0.993 11.625 1.00 0.00 N ATOM 61 CZ ARG A 5 4.110 0.173 12.037 1.00 0.00 C ATOM 62 NH1 ARG A 5 5.359 0.517 11.870 1.00 0.00 N ATOM 63 NH2 ARG A 5 3.287 0.992 12.633 1.00 0.00 N ATOM 0 H ARG A 5 1.313 -1.618 6.454 1.00 0.00 H new ATOM 0 HA ARG A 5 3.449 -0.923 7.084 1.00 0.00 H new ATOM 0 HB2 ARG A 5 2.472 -1.389 9.301 1.00 0.00 H new ATOM 0 HB3 ARG A 5 2.949 -3.071 9.184 1.00 0.00 H new ATOM 0 HG2 ARG A 5 5.370 -2.314 8.954 1.00 0.00 H new ATOM 0 HG3 ARG A 5 4.842 -0.665 9.218 1.00 0.00 H new ATOM 0 HD2 ARG A 5 4.320 -2.971 11.165 1.00 0.00 H new ATOM 0 HD3 ARG A 5 5.626 -1.816 11.338 1.00 0.00 H new ATOM 0 HE ARG A 5 2.708 -1.254 11.766 1.00 0.00 H new ATOM 0 HH11 ARG A 5 6.009 -0.125 11.416 1.00 0.00 H new ATOM 0 HH12 ARG A 5 5.685 1.428 12.194 1.00 0.00 H new ATOM 0 HH21 ARG A 5 2.314 0.722 12.777 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.617 1.902 12.955 1.00 0.00 H new ATOM 77 N ALA A 6 4.702 -2.606 5.557 1.00 0.00 N ATOM 78 CA ALA A 6 5.683 -3.511 4.891 1.00 0.00 C ATOM 79 C ALA A 6 6.094 -2.946 3.533 1.00 0.00 C ATOM 80 O ALA A 6 5.283 -2.436 2.785 1.00 0.00 O ATOM 81 CB ALA A 6 5.018 -4.866 4.656 1.00 0.00 C ATOM 0 H ALA A 6 4.431 -1.784 5.017 1.00 0.00 H new ATOM 0 HA ALA A 6 6.562 -3.607 5.528 1.00 0.00 H new ATOM 0 HB1 ALA A 6 5.724 -5.538 4.169 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.712 -5.292 5.612 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.143 -4.736 4.019 1.00 0.00 H new ATOM 87 N TRP A 7 7.358 -3.051 3.211 1.00 0.00 N ATOM 88 CA TRP A 7 7.857 -2.530 1.911 1.00 0.00 C ATOM 89 C TRP A 7 6.906 -2.902 0.774 1.00 0.00 C ATOM 90 O TRP A 7 6.566 -4.053 0.581 1.00 0.00 O ATOM 91 CB TRP A 7 9.248 -3.098 1.625 1.00 0.00 C ATOM 92 CG TRP A 7 9.675 -2.704 0.246 1.00 0.00 C ATOM 93 CD1 TRP A 7 9.923 -1.437 -0.163 1.00 0.00 C ATOM 94 CD2 TRP A 7 9.907 -3.560 -0.908 1.00 0.00 C ATOM 95 NE1 TRP A 7 10.287 -1.463 -1.500 1.00 0.00 N ATOM 96 CE2 TRP A 7 10.294 -2.750 -2.001 1.00 0.00 C ATOM 97 CE3 TRP A 7 9.820 -4.948 -1.109 1.00 0.00 C ATOM 98 CZ2 TRP A 7 10.583 -3.299 -3.251 1.00 0.00 C ATOM 99 CZ3 TRP A 7 10.111 -5.505 -2.365 1.00 0.00 C ATOM 100 CH2 TRP A 7 10.493 -4.683 -3.434 1.00 0.00 C ATOM 0 H TRP A 7 8.070 -3.481 3.802 1.00 0.00 H new ATOM 0 HA TRP A 7 7.912 -1.443 1.975 1.00 0.00 H new ATOM 0 HB2 TRP A 7 9.963 -2.725 2.359 1.00 0.00 H new ATOM 0 HB3 TRP A 7 9.235 -4.184 1.717 1.00 0.00 H new ATOM 0 HD1 TRP A 7 9.849 -0.552 0.452 1.00 0.00 H new ATOM 0 HE1 TRP A 7 10.521 -0.634 -2.046 1.00 0.00 H new ATOM 0 HE3 TRP A 7 9.527 -5.591 -0.292 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 10.874 -2.660 -4.071 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 10.040 -6.573 -2.508 1.00 0.00 H new ATOM 0 HH2 TRP A 7 10.717 -5.117 -4.397 1.00 0.00 H new ATOM 111 N CYS A 8 6.487 -1.924 0.014 1.00 0.00 N ATOM 112 CA CYS A 8 5.561 -2.188 -1.135 1.00 0.00 C ATOM 113 C CYS A 8 6.201 -1.641 -2.419 1.00 0.00 C ATOM 114 O CYS A 8 6.684 -0.532 -2.442 1.00 0.00 O ATOM 115 CB CYS A 8 4.238 -1.464 -0.887 1.00 0.00 C ATOM 116 SG CYS A 8 4.501 0.324 -0.998 1.00 0.00 S ATOM 0 H CYS A 8 6.747 -0.946 0.139 1.00 0.00 H new ATOM 0 HA CYS A 8 5.381 -3.259 -1.233 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.495 -1.780 -1.620 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.847 -1.725 0.096 1.00 0.00 H new ATOM 121 N LYS A 9 6.207 -2.389 -3.494 1.00 0.00 N ATOM 122 CA LYS A 9 6.827 -1.852 -4.741 1.00 0.00 C ATOM 123 C LYS A 9 5.755 -1.157 -5.573 1.00 0.00 C ATOM 124 O LYS A 9 5.954 -0.079 -6.096 1.00 0.00 O ATOM 125 CB LYS A 9 7.427 -2.987 -5.568 1.00 0.00 C ATOM 126 CG LYS A 9 8.251 -2.387 -6.710 1.00 0.00 C ATOM 127 CD LYS A 9 8.889 -3.501 -7.538 1.00 0.00 C ATOM 128 CE LYS A 9 9.724 -2.881 -8.659 1.00 0.00 C ATOM 129 NZ LYS A 9 8.867 -1.965 -9.468 1.00 0.00 N ATOM 0 H LYS A 9 5.818 -3.329 -3.562 1.00 0.00 H new ATOM 0 HA LYS A 9 7.615 -1.150 -4.468 1.00 0.00 H new ATOM 0 HB2 LYS A 9 8.056 -3.619 -4.941 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.636 -3.622 -5.967 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.613 -1.771 -7.344 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.025 -1.734 -6.306 1.00 0.00 H new ATOM 0 HD2 LYS A 9 9.517 -4.127 -6.904 1.00 0.00 H new ATOM 0 HD3 LYS A 9 8.117 -4.146 -7.958 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.566 -2.332 -8.239 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.139 -3.664 -9.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 9.169 -1.995 -10.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 7.874 -2.267 -9.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 8.960 -0.994 -9.107 1.00 0.00 H new ATOM 143 N GLU A 10 4.618 -1.777 -5.703 1.00 0.00 N ATOM 144 CA GLU A 10 3.524 -1.175 -6.507 1.00 0.00 C ATOM 145 C GLU A 10 2.185 -1.621 -5.930 1.00 0.00 C ATOM 146 O GLU A 10 2.121 -2.395 -4.996 1.00 0.00 O ATOM 147 CB GLU A 10 3.611 -1.662 -7.958 1.00 0.00 C ATOM 148 CG GLU A 10 5.065 -1.710 -8.418 1.00 0.00 C ATOM 149 CD GLU A 10 5.117 -2.239 -9.851 1.00 0.00 C ATOM 150 OE1 GLU A 10 4.584 -3.311 -10.081 1.00 0.00 O ATOM 151 OE2 GLU A 10 5.695 -1.570 -10.691 1.00 0.00 O ATOM 0 H GLU A 10 4.399 -2.681 -5.284 1.00 0.00 H new ATOM 0 HA GLU A 10 3.615 -0.089 -6.478 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.163 -2.652 -8.043 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.040 -0.997 -8.606 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.509 -0.716 -8.368 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.648 -2.353 -7.758 1.00 0.00 H new ATOM 158 N LYS A 11 1.118 -1.156 -6.501 1.00 0.00 N ATOM 159 CA LYS A 11 -0.226 -1.562 -6.021 1.00 0.00 C ATOM 160 C LYS A 11 -0.399 -3.083 -6.167 1.00 0.00 C ATOM 161 O LYS A 11 -0.902 -3.745 -5.284 1.00 0.00 O ATOM 162 CB LYS A 11 -1.272 -0.821 -6.875 1.00 0.00 C ATOM 163 CG LYS A 11 -2.633 -1.530 -6.814 1.00 0.00 C ATOM 164 CD LYS A 11 -3.647 -0.781 -7.696 1.00 0.00 C ATOM 165 CE LYS A 11 -3.409 -1.107 -9.181 1.00 0.00 C ATOM 166 NZ LYS A 11 -4.374 -2.150 -9.630 1.00 0.00 N ATOM 0 H LYS A 11 1.118 -0.506 -7.287 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.350 -1.308 -4.968 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.376 0.205 -6.521 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.931 -0.768 -7.909 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.533 -2.561 -7.154 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.989 -1.567 -5.784 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.662 -1.062 -7.413 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.556 0.293 -7.534 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.526 -0.206 -9.784 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.387 -1.457 -9.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.209 -2.367 -10.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.242 -3.012 -9.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.346 -1.800 -9.507 1.00 0.00 H new ATOM 180 N LYS A 12 -0.070 -3.634 -7.288 1.00 0.00 N ATOM 181 CA LYS A 12 -0.177 -5.097 -7.511 1.00 0.00 C ATOM 182 C LYS A 12 0.845 -5.893 -6.692 1.00 0.00 C ATOM 183 O LYS A 12 0.552 -6.967 -6.202 1.00 0.00 O ATOM 184 CB LYS A 12 0.019 -5.414 -9.000 1.00 0.00 C ATOM 185 CG LYS A 12 0.724 -4.256 -9.713 1.00 0.00 C ATOM 186 CD LYS A 12 -0.261 -3.119 -10.000 1.00 0.00 C ATOM 187 CE LYS A 12 0.480 -1.989 -10.715 1.00 0.00 C ATOM 188 NZ LYS A 12 -0.312 -0.730 -10.627 1.00 0.00 N ATOM 0 H LYS A 12 0.282 -3.114 -8.092 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.173 -5.396 -7.183 1.00 0.00 H new ATOM 0 HB2 LYS A 12 0.607 -6.326 -9.108 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.948 -5.600 -9.467 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.544 -3.887 -9.096 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.162 -4.609 -10.647 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.084 -3.480 -10.617 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.697 -2.754 -9.070 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.462 -1.844 -10.265 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.644 -2.254 -11.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.065 -0.035 -11.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.307 -0.929 -10.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.248 -0.346 -9.663 1.00 0.00 H new ATOM 202 N ASP A 13 2.042 -5.391 -6.552 1.00 0.00 N ATOM 203 CA ASP A 13 3.073 -6.119 -5.792 1.00 0.00 C ATOM 204 C ASP A 13 2.686 -6.179 -4.320 1.00 0.00 C ATOM 205 O ASP A 13 3.284 -6.892 -3.543 1.00 0.00 O ATOM 206 CB ASP A 13 4.394 -5.384 -5.965 1.00 0.00 C ATOM 207 CG ASP A 13 4.933 -5.628 -7.377 1.00 0.00 C ATOM 208 OD1 ASP A 13 4.451 -6.543 -8.024 1.00 0.00 O ATOM 209 OD2 ASP A 13 5.821 -4.897 -7.785 1.00 0.00 O ATOM 0 H ASP A 13 2.344 -4.497 -6.940 1.00 0.00 H new ATOM 0 HA ASP A 13 3.166 -7.141 -6.159 1.00 0.00 H new ATOM 0 HB2 ASP A 13 4.253 -4.316 -5.798 1.00 0.00 H new ATOM 0 HB3 ASP A 13 5.115 -5.730 -5.224 1.00 0.00 H new ATOM 214 N CYS A 14 1.690 -5.437 -3.926 1.00 0.00 N ATOM 215 CA CYS A 14 1.270 -5.457 -2.499 1.00 0.00 C ATOM 216 C CYS A 14 0.180 -6.501 -2.296 1.00 0.00 C ATOM 217 O CYS A 14 -0.584 -6.799 -3.192 1.00 0.00 O ATOM 218 CB CYS A 14 0.714 -4.098 -2.103 1.00 0.00 C ATOM 219 SG CYS A 14 0.518 -4.048 -0.316 1.00 0.00 S ATOM 0 H CYS A 14 1.149 -4.818 -4.530 1.00 0.00 H new ATOM 0 HA CYS A 14 2.138 -5.698 -1.885 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.387 -3.305 -2.431 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.245 -3.926 -2.592 1.00 0.00 H new ATOM 224 N CYS A 15 0.101 -7.063 -1.124 1.00 0.00 N ATOM 225 CA CYS A 15 -0.937 -8.084 -0.867 1.00 0.00 C ATOM 226 C CYS A 15 -2.312 -7.431 -1.039 1.00 0.00 C ATOM 227 O CYS A 15 -2.555 -6.325 -0.580 1.00 0.00 O ATOM 228 CB CYS A 15 -0.758 -8.628 0.557 1.00 0.00 C ATOM 229 SG CYS A 15 -0.051 -10.294 0.489 1.00 0.00 S ATOM 0 H CYS A 15 0.713 -6.856 -0.335 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.851 -8.915 -1.567 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.105 -7.969 1.129 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.719 -8.651 1.071 1.00 0.00 H new ATOM 234 N CYS A 16 -3.217 -8.090 -1.701 1.00 0.00 N ATOM 235 CA CYS A 16 -4.559 -7.472 -1.890 1.00 0.00 C ATOM 236 C CYS A 16 -5.072 -6.970 -0.539 1.00 0.00 C ATOM 237 O CYS A 16 -4.850 -7.580 0.488 1.00 0.00 O ATOM 238 CB CYS A 16 -5.553 -8.489 -2.469 1.00 0.00 C ATOM 239 SG CYS A 16 -6.354 -7.796 -3.943 1.00 0.00 S ATOM 0 H CYS A 16 -3.092 -9.014 -2.114 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.468 -6.642 -2.591 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.034 -9.412 -2.726 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.304 -8.743 -1.721 1.00 0.00 H new ATOM 244 N GLY A 17 -5.751 -5.856 -0.534 1.00 0.00 N ATOM 245 CA GLY A 17 -6.275 -5.301 0.745 1.00 0.00 C ATOM 246 C GLY A 17 -5.289 -4.294 1.309 1.00 0.00 C ATOM 247 O GLY A 17 -5.542 -3.668 2.318 1.00 0.00 O ATOM 0 H GLY A 17 -5.966 -5.304 -1.365 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.240 -4.824 0.577 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.438 -6.106 1.462 1.00 0.00 H new ATOM 251 N TYR A 18 -4.164 -4.128 0.674 1.00 0.00 N ATOM 252 CA TYR A 18 -3.169 -3.152 1.198 1.00 0.00 C ATOM 253 C TYR A 18 -2.768 -2.146 0.131 1.00 0.00 C ATOM 254 O TYR A 18 -2.600 -2.478 -1.027 1.00 0.00 O ATOM 255 CB TYR A 18 -1.945 -3.909 1.675 1.00 0.00 C ATOM 256 CG TYR A 18 -2.344 -4.744 2.858 1.00 0.00 C ATOM 257 CD1 TYR A 18 -2.868 -4.127 3.990 1.00 0.00 C ATOM 258 CD2 TYR A 18 -2.198 -6.130 2.817 1.00 0.00 C ATOM 259 CE1 TYR A 18 -3.253 -4.892 5.093 1.00 0.00 C ATOM 260 CE2 TYR A 18 -2.580 -6.906 3.919 1.00 0.00 C ATOM 261 CZ TYR A 18 -3.108 -6.285 5.059 1.00 0.00 C ATOM 262 OH TYR A 18 -3.483 -7.042 6.149 1.00 0.00 O ATOM 0 H TYR A 18 -3.891 -4.620 -0.177 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.619 -2.601 2.024 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.554 -4.541 0.878 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.151 -3.214 1.950 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.977 -3.053 4.016 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.791 -6.605 1.937 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.661 -4.411 5.970 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.468 -7.980 3.890 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.318 -7.990 5.961 1.00 0.00 H new ATOM 272 N ASN A 19 -2.596 -0.910 0.522 1.00 0.00 N ATOM 273 CA ASN A 19 -2.188 0.130 -0.464 1.00 0.00 C ATOM 274 C ASN A 19 -0.680 0.337 -0.357 1.00 0.00 C ATOM 275 O ASN A 19 -0.114 0.261 0.716 1.00 0.00 O ATOM 276 CB ASN A 19 -2.911 1.446 -0.169 1.00 0.00 C ATOM 277 CG ASN A 19 -2.302 2.101 1.070 1.00 0.00 C ATOM 278 OD1 ASN A 19 -2.069 1.443 2.062 1.00 0.00 O ATOM 279 ND2 ASN A 19 -2.029 3.379 1.050 1.00 0.00 N ATOM 0 H ASN A 19 -2.720 -0.578 1.478 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.451 -0.194 -1.471 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -2.829 2.117 -1.024 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.973 1.261 -0.010 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.619 3.826 1.870 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -2.226 3.930 0.214 1.00 0.00 H new ATOM 286 N CYS A 20 -0.025 0.585 -1.459 1.00 0.00 N ATOM 287 CA CYS A 20 1.450 0.782 -1.424 1.00 0.00 C ATOM 288 C CYS A 20 1.767 2.256 -1.170 1.00 0.00 C ATOM 289 O CYS A 20 1.164 3.138 -1.749 1.00 0.00 O ATOM 290 CB CYS A 20 2.047 0.359 -2.768 1.00 0.00 C ATOM 291 SG CYS A 20 3.800 0.811 -2.828 1.00 0.00 S ATOM 0 H CYS A 20 -0.450 0.660 -2.383 1.00 0.00 H new ATOM 0 HA CYS A 20 1.878 0.178 -0.624 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.934 -0.717 -2.904 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.509 0.842 -3.584 1.00 0.00 H new ATOM 296 N VAL A 21 2.712 2.527 -0.309 1.00 0.00 N ATOM 297 CA VAL A 21 3.076 3.945 -0.012 1.00 0.00 C ATOM 298 C VAL A 21 4.562 4.133 -0.296 1.00 0.00 C ATOM 299 O VAL A 21 5.381 3.355 0.141 1.00 0.00 O ATOM 300 CB VAL A 21 2.800 4.236 1.466 1.00 0.00 C ATOM 301 CG1 VAL A 21 3.347 5.614 1.849 1.00 0.00 C ATOM 302 CG2 VAL A 21 1.292 4.194 1.713 1.00 0.00 C ATOM 0 H VAL A 21 3.249 1.827 0.203 1.00 0.00 H new ATOM 0 HA VAL A 21 2.488 4.623 -0.631 1.00 0.00 H new ATOM 0 HB VAL A 21 3.296 3.482 2.077 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.143 5.806 2.902 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.423 5.639 1.677 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.865 6.379 1.240 1.00 0.00 H new ATOM 0 HG21 VAL A 21 1.090 4.401 2.764 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.801 4.945 1.094 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.909 3.206 1.457 1.00 0.00 H new ATOM 312 N TYR A 22 4.922 5.152 -1.018 1.00 0.00 N ATOM 313 CA TYR A 22 6.363 5.376 -1.323 1.00 0.00 C ATOM 314 C TYR A 22 6.879 6.499 -0.417 1.00 0.00 C ATOM 315 O TYR A 22 6.353 7.593 -0.422 1.00 0.00 O ATOM 316 CB TYR A 22 6.492 5.786 -2.795 1.00 0.00 C ATOM 317 CG TYR A 22 7.889 5.497 -3.303 1.00 0.00 C ATOM 318 CD1 TYR A 22 8.991 6.174 -2.767 1.00 0.00 C ATOM 319 CD2 TYR A 22 8.076 4.555 -4.325 1.00 0.00 C ATOM 320 CE1 TYR A 22 10.279 5.907 -3.250 1.00 0.00 C ATOM 321 CE2 TYR A 22 9.362 4.290 -4.807 1.00 0.00 C ATOM 322 CZ TYR A 22 10.465 4.965 -4.271 1.00 0.00 C ATOM 323 OH TYR A 22 11.733 4.704 -4.747 1.00 0.00 O ATOM 0 H TYR A 22 4.282 5.842 -1.412 1.00 0.00 H new ATOM 0 HA TYR A 22 6.945 4.471 -1.148 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.761 5.245 -3.395 1.00 0.00 H new ATOM 0 HB3 TYR A 22 6.271 6.848 -2.904 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.848 6.902 -1.982 1.00 0.00 H new ATOM 0 HD2 TYR A 22 7.226 4.034 -4.740 1.00 0.00 H new ATOM 0 HE1 TYR A 22 11.129 6.428 -2.835 1.00 0.00 H new ATOM 0 HE2 TYR A 22 9.504 3.564 -5.594 1.00 0.00 H new ATOM 0 HH TYR A 22 12.278 5.517 -4.690 1.00 0.00 H new ATOM 333 N ALA A 23 7.896 6.249 0.368 1.00 0.00 N ATOM 334 CA ALA A 23 8.406 7.325 1.265 1.00 0.00 C ATOM 335 C ALA A 23 9.475 8.138 0.531 1.00 0.00 C ATOM 336 O ALA A 23 10.527 7.639 0.184 1.00 0.00 O ATOM 337 CB ALA A 23 8.997 6.705 2.535 1.00 0.00 C ATOM 0 H ALA A 23 8.389 5.358 0.426 1.00 0.00 H new ATOM 0 HA ALA A 23 7.584 7.984 1.544 1.00 0.00 H new ATOM 0 HB1 ALA A 23 9.368 7.496 3.187 1.00 0.00 H new ATOM 0 HB2 ALA A 23 8.226 6.137 3.056 1.00 0.00 H new ATOM 0 HB3 ALA A 23 9.818 6.040 2.267 1.00 0.00 H new ATOM 343 N TRP A 24 9.200 9.390 0.291 1.00 0.00 N ATOM 344 CA TRP A 24 10.178 10.261 -0.420 1.00 0.00 C ATOM 345 C TRP A 24 11.562 10.149 0.241 1.00 0.00 C ATOM 346 O TRP A 24 12.577 10.348 -0.400 1.00 0.00 O ATOM 347 CB TRP A 24 9.690 11.718 -0.374 1.00 0.00 C ATOM 348 CG TRP A 24 8.851 11.920 0.848 1.00 0.00 C ATOM 349 CD1 TRP A 24 9.304 11.826 2.112 1.00 0.00 C ATOM 350 CD2 TRP A 24 7.432 12.248 0.943 1.00 0.00 C ATOM 351 NE1 TRP A 24 8.257 12.064 2.985 1.00 0.00 N ATOM 352 CE2 TRP A 24 7.081 12.332 2.311 1.00 0.00 C ATOM 353 CE3 TRP A 24 6.427 12.474 -0.015 1.00 0.00 C ATOM 354 CZ2 TRP A 24 5.779 12.632 2.715 1.00 0.00 C ATOM 355 CZ3 TRP A 24 5.115 12.775 0.387 1.00 0.00 C ATOM 356 CH2 TRP A 24 4.792 12.854 1.749 1.00 0.00 C ATOM 0 H TRP A 24 8.331 9.851 0.560 1.00 0.00 H new ATOM 0 HA TRP A 24 10.260 9.939 -1.458 1.00 0.00 H new ATOM 0 HB2 TRP A 24 10.541 12.399 -0.361 1.00 0.00 H new ATOM 0 HB3 TRP A 24 9.111 11.948 -1.269 1.00 0.00 H new ATOM 0 HD1 TRP A 24 10.321 11.601 2.399 1.00 0.00 H new ATOM 0 HE1 TRP A 24 8.343 12.044 4.001 1.00 0.00 H new ATOM 0 HE3 TRP A 24 6.666 12.416 -1.067 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 5.536 12.692 3.765 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 4.351 12.946 -0.357 1.00 0.00 H new ATOM 0 HH2 TRP A 24 3.782 13.086 2.052 1.00 0.00 H new ATOM 367 N TYR A 25 11.617 9.837 1.513 1.00 0.00 N ATOM 368 CA TYR A 25 12.944 9.723 2.199 1.00 0.00 C ATOM 369 C TYR A 25 13.362 8.256 2.298 1.00 0.00 C ATOM 370 O TYR A 25 12.566 7.362 2.109 1.00 0.00 O ATOM 371 CB TYR A 25 12.881 10.335 3.610 1.00 0.00 C ATOM 372 CG TYR A 25 11.628 9.892 4.341 1.00 0.00 C ATOM 373 CD1 TYR A 25 11.430 8.540 4.657 1.00 0.00 C ATOM 374 CD2 TYR A 25 10.661 10.841 4.705 1.00 0.00 C ATOM 375 CE1 TYR A 25 10.270 8.139 5.331 1.00 0.00 C ATOM 376 CE2 TYR A 25 9.502 10.438 5.379 1.00 0.00 C ATOM 377 CZ TYR A 25 9.306 9.089 5.690 1.00 0.00 C ATOM 378 OH TYR A 25 8.163 8.693 6.355 1.00 0.00 O ATOM 0 H TYR A 25 10.805 9.657 2.104 1.00 0.00 H new ATOM 0 HA TYR A 25 13.680 10.270 1.609 1.00 0.00 H new ATOM 0 HB2 TYR A 25 13.762 10.037 4.179 1.00 0.00 H new ATOM 0 HB3 TYR A 25 12.899 11.423 3.539 1.00 0.00 H new ATOM 0 HD1 TYR A 25 12.173 7.807 4.380 1.00 0.00 H new ATOM 0 HD2 TYR A 25 10.811 11.883 4.465 1.00 0.00 H new ATOM 0 HE1 TYR A 25 10.119 7.098 5.574 1.00 0.00 H new ATOM 0 HE2 TYR A 25 8.759 11.170 5.659 1.00 0.00 H new ATOM 0 HH TYR A 25 7.599 9.475 6.531 1.00 0.00 H new ATOM 388 N ASN A 26 14.618 8.017 2.583 1.00 0.00 N ATOM 389 CA ASN A 26 15.137 6.619 2.701 1.00 0.00 C ATOM 390 C ASN A 26 14.636 5.764 1.531 1.00 0.00 C ATOM 391 O ASN A 26 14.739 4.554 1.548 1.00 0.00 O ATOM 392 CB ASN A 26 14.725 6.016 4.058 1.00 0.00 C ATOM 393 CG ASN A 26 13.336 5.370 4.000 1.00 0.00 C ATOM 394 OD1 ASN A 26 12.559 5.572 2.975 1.00 0.00 O flip ATOM 395 ND2 ASN A 26 12.950 4.672 4.918 1.00 0.00 N flip ATOM 0 H ASN A 26 15.317 8.743 2.741 1.00 0.00 H new ATOM 0 HA ASN A 26 16.226 6.636 2.656 1.00 0.00 H new ATOM 0 HB2 ASN A 26 15.460 5.270 4.362 1.00 0.00 H new ATOM 0 HB3 ASN A 26 14.731 6.797 4.819 1.00 0.00 H new ATOM 0 HD21 ASN A 26 13.554 4.510 5.724 1.00 0.00 H new ATOM 0 HD22 ASN A 26 12.023 4.249 4.882 1.00 0.00 H new ATOM 402 N GLN A 27 14.105 6.394 0.512 1.00 0.00 N ATOM 403 CA GLN A 27 13.600 5.644 -0.679 1.00 0.00 C ATOM 404 C GLN A 27 13.013 4.290 -0.268 1.00 0.00 C ATOM 405 O GLN A 27 13.285 3.278 -0.883 1.00 0.00 O ATOM 406 CB GLN A 27 14.748 5.423 -1.668 1.00 0.00 C ATOM 407 CG GLN A 27 15.130 6.754 -2.321 1.00 0.00 C ATOM 408 CD GLN A 27 13.987 7.229 -3.224 1.00 0.00 C ATOM 409 OE1 GLN A 27 13.495 6.479 -4.044 1.00 0.00 O ATOM 410 NE2 GLN A 27 13.543 8.450 -3.110 1.00 0.00 N ATOM 0 H GLN A 27 13.999 7.407 0.455 1.00 0.00 H new ATOM 0 HA GLN A 27 12.812 6.233 -1.148 1.00 0.00 H new ATOM 0 HB2 GLN A 27 15.609 5.000 -1.151 1.00 0.00 H new ATOM 0 HB3 GLN A 27 14.450 4.705 -2.432 1.00 0.00 H new ATOM 0 HG2 GLN A 27 15.336 7.501 -1.554 1.00 0.00 H new ATOM 0 HG3 GLN A 27 16.043 6.636 -2.904 1.00 0.00 H new ATOM 0 HE21 GLN A 27 13.955 9.080 -2.422 1.00 0.00 H new ATOM 0 HE22 GLN A 27 12.784 8.775 -3.709 1.00 0.00 H new ATOM 419 N GLN A 28 12.199 4.264 0.756 1.00 0.00 N ATOM 420 CA GLN A 28 11.580 2.975 1.193 1.00 0.00 C ATOM 421 C GLN A 28 10.058 3.093 1.113 1.00 0.00 C ATOM 422 O GLN A 28 9.463 4.004 1.656 1.00 0.00 O ATOM 423 CB GLN A 28 11.999 2.654 2.634 1.00 0.00 C ATOM 424 CG GLN A 28 11.325 1.347 3.100 1.00 0.00 C ATOM 425 CD GLN A 28 12.385 0.295 3.431 1.00 0.00 C ATOM 426 OE1 GLN A 28 13.344 0.576 4.124 1.00 0.00 O ATOM 427 NE2 GLN A 28 12.250 -0.917 2.965 1.00 0.00 N ATOM 0 H GLN A 28 11.936 5.080 1.309 1.00 0.00 H new ATOM 0 HA GLN A 28 11.920 2.172 0.539 1.00 0.00 H new ATOM 0 HB2 GLN A 28 13.083 2.555 2.693 1.00 0.00 H new ATOM 0 HB3 GLN A 28 11.717 3.474 3.295 1.00 0.00 H new ATOM 0 HG2 GLN A 28 10.708 1.540 3.977 1.00 0.00 H new ATOM 0 HG3 GLN A 28 10.662 0.973 2.320 1.00 0.00 H new ATOM 0 HE21 GLN A 28 11.446 -1.153 2.384 1.00 0.00 H new ATOM 0 HE22 GLN A 28 12.949 -1.628 3.182 1.00 0.00 H new ATOM 436 N SER A 29 9.428 2.174 0.438 1.00 0.00 N ATOM 437 CA SER A 29 7.940 2.204 0.315 1.00 0.00 C ATOM 438 C SER A 29 7.349 1.187 1.294 1.00 0.00 C ATOM 439 O SER A 29 7.970 0.197 1.592 1.00 0.00 O ATOM 440 CB SER A 29 7.559 1.820 -1.113 1.00 0.00 C ATOM 441 OG SER A 29 8.351 2.563 -2.028 1.00 0.00 O ATOM 0 H SER A 29 9.882 1.395 -0.039 1.00 0.00 H new ATOM 0 HA SER A 29 7.557 3.199 0.541 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.711 0.752 -1.267 1.00 0.00 H new ATOM 0 HB3 SER A 29 6.501 2.019 -1.285 1.00 0.00 H new ATOM 0 HG SER A 29 7.769 3.119 -2.588 1.00 0.00 H new ATOM 447 N SER A 30 6.155 1.403 1.794 1.00 0.00 N ATOM 448 CA SER A 30 5.568 0.421 2.742 1.00 0.00 C ATOM 449 C SER A 30 4.038 0.390 2.628 1.00 0.00 C ATOM 450 O SER A 30 3.382 1.406 2.672 1.00 0.00 O ATOM 451 CB SER A 30 5.968 0.788 4.171 1.00 0.00 C ATOM 452 OG SER A 30 5.248 -0.027 5.084 1.00 0.00 O ATOM 0 H SER A 30 5.570 2.212 1.585 1.00 0.00 H new ATOM 0 HA SER A 30 5.950 -0.569 2.492 1.00 0.00 H new ATOM 0 HB2 SER A 30 7.040 0.648 4.308 1.00 0.00 H new ATOM 0 HB3 SER A 30 5.757 1.840 4.361 1.00 0.00 H new ATOM 0 HG SER A 30 5.503 0.205 6.001 1.00 0.00 H new ATOM 458 N CYS A 31 3.470 -0.780 2.483 1.00 0.00 N ATOM 459 CA CYS A 31 1.984 -0.890 2.367 1.00 0.00 C ATOM 460 C CYS A 31 1.296 -0.643 3.716 1.00 0.00 C ATOM 461 O CYS A 31 1.891 -0.784 4.763 1.00 0.00 O ATOM 462 CB CYS A 31 1.606 -2.284 1.862 1.00 0.00 C ATOM 463 SG CYS A 31 1.022 -2.162 0.158 1.00 0.00 S ATOM 0 H CYS A 31 3.973 -1.666 2.440 1.00 0.00 H new ATOM 0 HA CYS A 31 1.648 -0.129 1.662 1.00 0.00 H new ATOM 0 HB2 CYS A 31 2.468 -2.949 1.917 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.830 -2.715 2.495 1.00 0.00 H new ATOM 468 N GLU A 32 0.024 -0.311 3.692 1.00 0.00 N ATOM 469 CA GLU A 32 -0.717 -0.100 4.973 1.00 0.00 C ATOM 470 C GLU A 32 -2.179 -0.553 4.820 1.00 0.00 C ATOM 471 O GLU A 32 -2.698 -0.675 3.719 1.00 0.00 O ATOM 472 CB GLU A 32 -0.623 1.370 5.418 1.00 0.00 C ATOM 473 CG GLU A 32 -1.718 2.210 4.763 1.00 0.00 C ATOM 474 CD GLU A 32 -2.093 3.377 5.682 1.00 0.00 C ATOM 475 OE1 GLU A 32 -1.471 4.419 5.564 1.00 0.00 O ATOM 476 OE2 GLU A 32 -2.993 3.205 6.487 1.00 0.00 O ATOM 0 H GLU A 32 -0.527 -0.178 2.844 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.257 -0.707 5.753 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -0.712 1.432 6.503 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.355 1.772 5.155 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -1.373 2.589 3.801 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -2.595 1.593 4.567 1.00 0.00 H new ATOM 483 N ARG A 33 -2.822 -0.828 5.932 1.00 0.00 N ATOM 484 CA ARG A 33 -4.238 -1.308 5.924 1.00 0.00 C ATOM 485 C ARG A 33 -5.183 -0.286 5.288 1.00 0.00 C ATOM 486 O ARG A 33 -5.169 0.880 5.611 1.00 0.00 O ATOM 487 CB ARG A 33 -4.660 -1.629 7.374 1.00 0.00 C ATOM 488 CG ARG A 33 -5.430 -0.470 8.038 1.00 0.00 C ATOM 489 CD ARG A 33 -4.481 0.690 8.384 1.00 0.00 C ATOM 490 NE ARG A 33 -5.036 1.428 9.556 1.00 0.00 N ATOM 491 CZ ARG A 33 -4.241 2.074 10.368 1.00 0.00 C ATOM 492 NH1 ARG A 33 -2.953 2.076 10.164 1.00 0.00 N ATOM 493 NH2 ARG A 33 -4.737 2.721 11.390 1.00 0.00 N ATOM 0 H ARG A 33 -2.414 -0.737 6.862 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.303 -2.209 5.314 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -5.283 -2.523 7.378 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -3.773 -1.856 7.965 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.214 -0.117 7.368 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.922 -0.826 8.943 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.486 0.309 8.614 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -4.376 1.360 7.531 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.042 1.428 9.725 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.562 1.572 9.368 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.337 2.582 10.800 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -5.744 2.722 11.553 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.117 3.225 12.024 1.00 0.00 H new ATOM 507 N LYS A 34 -6.031 -0.741 4.397 1.00 0.00 N ATOM 508 CA LYS A 34 -7.014 0.157 3.741 1.00 0.00 C ATOM 509 C LYS A 34 -8.255 -0.662 3.375 1.00 0.00 C ATOM 510 O LYS A 34 -8.839 -0.487 2.327 1.00 0.00 O ATOM 511 CB LYS A 34 -6.421 0.781 2.466 1.00 0.00 C ATOM 512 CG LYS A 34 -5.388 1.870 2.829 1.00 0.00 C ATOM 513 CD LYS A 34 -5.856 3.248 2.336 1.00 0.00 C ATOM 514 CE LYS A 34 -5.581 3.402 0.836 1.00 0.00 C ATOM 515 NZ LYS A 34 -6.058 4.737 0.378 1.00 0.00 N ATOM 0 H LYS A 34 -6.079 -1.715 4.096 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.274 0.963 4.428 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -5.946 0.008 1.862 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -7.218 1.214 1.861 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -5.242 1.895 3.909 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -4.424 1.627 2.383 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -6.922 3.368 2.531 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -5.340 4.033 2.889 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.514 3.298 0.638 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -6.087 2.613 0.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -5.872 4.842 -0.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -7.080 4.819 0.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -5.556 5.483 0.901 1.00 0.00 H new ATOM 529 N TRP A 35 -8.654 -1.559 4.245 1.00 0.00 N ATOM 530 CA TRP A 35 -9.857 -2.407 3.974 1.00 0.00 C ATOM 531 C TRP A 35 -9.606 -3.305 2.757 1.00 0.00 C ATOM 532 O TRP A 35 -8.476 -3.533 2.369 1.00 0.00 O ATOM 533 CB TRP A 35 -11.068 -1.500 3.733 1.00 0.00 C ATOM 534 CG TRP A 35 -11.168 -0.490 4.840 1.00 0.00 C ATOM 535 CD1 TRP A 35 -10.417 -0.478 5.970 1.00 0.00 C ATOM 536 CD2 TRP A 35 -12.069 0.648 4.942 1.00 0.00 C ATOM 537 NE1 TRP A 35 -10.802 0.598 6.751 1.00 0.00 N ATOM 538 CE2 TRP A 35 -11.819 1.320 6.161 1.00 0.00 C ATOM 539 CE3 TRP A 35 -13.070 1.155 4.101 1.00 0.00 C ATOM 540 CZ2 TRP A 35 -12.540 2.456 6.531 1.00 0.00 C ATOM 541 CZ3 TRP A 35 -13.799 2.297 4.466 1.00 0.00 C ATOM 542 CH2 TRP A 35 -13.535 2.946 5.679 1.00 0.00 C ATOM 0 H TRP A 35 -8.194 -1.741 5.137 1.00 0.00 H new ATOM 0 HA TRP A 35 -10.055 -3.047 4.834 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -10.971 -0.994 2.773 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -11.979 -2.097 3.688 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -9.645 -1.191 6.219 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -10.385 0.829 7.653 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -13.282 0.662 3.164 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -12.331 2.953 7.467 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -14.567 2.677 3.809 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -14.099 3.824 5.956 1.00 0.00 H new ATOM 553 N LYS A 36 -10.638 -3.850 2.166 1.00 0.00 N ATOM 554 CA LYS A 36 -10.414 -4.755 1.005 1.00 0.00 C ATOM 555 C LYS A 36 -11.742 -5.136 0.334 1.00 0.00 C ATOM 556 O LYS A 36 -11.833 -6.153 -0.325 1.00 0.00 O ATOM 557 CB LYS A 36 -9.721 -6.033 1.498 1.00 0.00 C ATOM 558 CG LYS A 36 -10.413 -6.568 2.771 1.00 0.00 C ATOM 559 CD LYS A 36 -11.339 -7.755 2.438 1.00 0.00 C ATOM 560 CE LYS A 36 -10.607 -9.081 2.657 1.00 0.00 C ATOM 561 NZ LYS A 36 -9.247 -9.008 2.058 1.00 0.00 N ATOM 0 H LYS A 36 -11.612 -3.709 2.434 1.00 0.00 H new ATOM 0 HA LYS A 36 -9.794 -4.235 0.275 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -9.747 -6.792 0.716 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -8.671 -5.827 1.707 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -9.660 -6.881 3.494 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -10.991 -5.771 3.238 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -12.230 -7.716 3.065 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -11.674 -7.684 1.403 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -10.534 -9.296 3.723 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -11.170 -9.897 2.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -8.817 -9.955 2.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -9.316 -8.658 1.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -8.656 -8.360 2.617 1.00 0.00 H new ATOM 575 N TYR A 37 -12.769 -4.339 0.485 1.00 0.00 N ATOM 576 CA TYR A 37 -14.082 -4.675 -0.160 1.00 0.00 C ATOM 577 C TYR A 37 -14.617 -3.458 -0.924 1.00 0.00 C ATOM 578 O TYR A 37 -15.609 -3.539 -1.624 1.00 0.00 O ATOM 579 CB TYR A 37 -15.090 -5.089 0.931 1.00 0.00 C ATOM 580 CG TYR A 37 -15.547 -6.518 0.715 1.00 0.00 C ATOM 581 CD1 TYR A 37 -14.823 -7.582 1.268 1.00 0.00 C ATOM 582 CD2 TYR A 37 -16.701 -6.777 -0.036 1.00 0.00 C ATOM 583 CE1 TYR A 37 -15.249 -8.901 1.068 1.00 0.00 C ATOM 584 CE2 TYR A 37 -17.128 -8.097 -0.235 1.00 0.00 C ATOM 585 CZ TYR A 37 -16.402 -9.158 0.315 1.00 0.00 C ATOM 586 OH TYR A 37 -16.822 -10.458 0.117 1.00 0.00 O ATOM 0 H TYR A 37 -12.759 -3.473 1.024 1.00 0.00 H new ATOM 0 HA TYR A 37 -13.942 -5.497 -0.861 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -14.631 -4.992 1.915 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -15.950 -4.419 0.914 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -13.935 -7.385 1.850 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -17.262 -5.959 -0.462 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -14.689 -9.720 1.494 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -18.018 -8.295 -0.813 1.00 0.00 H new ATOM 0 HH TYR A 37 -17.638 -10.459 -0.426 1.00 0.00 H new ATOM 596 N LEU A 38 -13.979 -2.333 -0.785 1.00 0.00 N ATOM 597 CA LEU A 38 -14.457 -1.110 -1.479 1.00 0.00 C ATOM 598 C LEU A 38 -14.396 -1.272 -2.998 1.00 0.00 C ATOM 599 O LEU A 38 -15.330 -0.929 -3.692 1.00 0.00 O ATOM 600 CB LEU A 38 -13.592 0.077 -1.044 1.00 0.00 C ATOM 601 CG LEU A 38 -14.152 0.702 0.246 1.00 0.00 C ATOM 602 CD1 LEU A 38 -15.272 1.689 -0.106 1.00 0.00 C ATOM 603 CD2 LEU A 38 -14.705 -0.384 1.186 1.00 0.00 C ATOM 0 H LEU A 38 -13.141 -2.208 -0.217 1.00 0.00 H new ATOM 0 HA LEU A 38 -15.498 -0.936 -1.207 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -12.566 -0.253 -0.881 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -13.564 0.825 -1.836 1.00 0.00 H new ATOM 0 HG LEU A 38 -13.342 1.224 0.756 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -15.668 2.131 0.808 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -14.875 2.476 -0.747 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -16.070 1.162 -0.629 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -15.095 0.082 2.091 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -15.505 -0.927 0.683 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -13.907 -1.077 1.450 1.00 0.00 H new ATOM 615 N PHE A 39 -13.330 -1.795 -3.533 1.00 0.00 N ATOM 616 CA PHE A 39 -13.281 -1.964 -5.014 1.00 0.00 C ATOM 617 C PHE A 39 -14.425 -2.889 -5.443 1.00 0.00 C ATOM 618 O PHE A 39 -15.585 -2.583 -5.257 1.00 0.00 O ATOM 619 CB PHE A 39 -11.937 -2.559 -5.454 1.00 0.00 C ATOM 620 CG PHE A 39 -10.875 -1.478 -5.492 1.00 0.00 C ATOM 621 CD1 PHE A 39 -11.028 -0.366 -6.336 1.00 0.00 C ATOM 622 CD2 PHE A 39 -9.726 -1.597 -4.698 1.00 0.00 C ATOM 623 CE1 PHE A 39 -10.035 0.621 -6.382 1.00 0.00 C ATOM 624 CE2 PHE A 39 -8.737 -0.607 -4.746 1.00 0.00 C ATOM 625 CZ PHE A 39 -8.889 0.500 -5.589 1.00 0.00 C ATOM 0 H PHE A 39 -12.504 -2.108 -3.023 1.00 0.00 H new ATOM 0 HA PHE A 39 -13.388 -0.988 -5.488 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -11.638 -3.349 -4.766 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -12.038 -3.015 -6.439 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -11.912 -0.272 -6.950 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -9.604 -2.452 -4.050 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -10.154 1.476 -7.030 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -7.854 -0.698 -4.131 1.00 0.00 H new ATOM 0 HZ PHE A 39 -8.122 1.260 -5.627 1.00 0.00 H new ATOM 635 N THR A 40 -14.108 -4.018 -6.009 1.00 0.00 N ATOM 636 CA THR A 40 -15.174 -4.964 -6.448 1.00 0.00 C ATOM 637 C THR A 40 -14.570 -6.367 -6.566 1.00 0.00 C ATOM 638 O THR A 40 -13.461 -6.531 -7.032 1.00 0.00 O ATOM 639 CB THR A 40 -15.714 -4.523 -7.816 1.00 0.00 C ATOM 640 OG1 THR A 40 -14.626 -4.345 -8.715 1.00 0.00 O ATOM 641 CG2 THR A 40 -16.483 -3.206 -7.681 1.00 0.00 C ATOM 0 H THR A 40 -13.153 -4.329 -6.188 1.00 0.00 H new ATOM 0 HA THR A 40 -15.988 -4.970 -5.724 1.00 0.00 H new ATOM 0 HB THR A 40 -16.389 -5.290 -8.197 1.00 0.00 H new ATOM 0 HG1 THR A 40 -14.967 -4.065 -9.590 1.00 0.00 H new ATOM 0 HG21 THR A 40 -16.861 -2.904 -8.658 1.00 0.00 H new ATOM 0 HG22 THR A 40 -17.319 -3.341 -6.994 1.00 0.00 H new ATOM 0 HG23 THR A 40 -15.817 -2.434 -7.295 1.00 0.00 H new ATOM 649 N GLY A 41 -15.287 -7.378 -6.149 1.00 0.00 N ATOM 650 CA GLY A 41 -14.743 -8.768 -6.241 1.00 0.00 C ATOM 651 C GLY A 41 -13.291 -8.784 -5.762 1.00 0.00 C ATOM 652 O GLY A 41 -12.378 -8.523 -6.519 1.00 0.00 O ATOM 0 H GLY A 41 -16.223 -7.303 -5.750 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -15.344 -9.445 -5.634 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -14.801 -9.125 -7.269 1.00 0.00 H new ATOM 656 N GLU A 42 -13.064 -9.080 -4.510 1.00 0.00 N ATOM 657 CA GLU A 42 -11.665 -9.101 -3.996 1.00 0.00 C ATOM 658 C GLU A 42 -11.083 -7.685 -4.112 1.00 0.00 C ATOM 659 O GLU A 42 -11.578 -6.869 -4.863 1.00 0.00 O ATOM 660 CB GLU A 42 -10.836 -10.117 -4.814 1.00 0.00 C ATOM 661 CG GLU A 42 -9.697 -9.425 -5.577 1.00 0.00 C ATOM 662 CD GLU A 42 -8.905 -10.470 -6.367 1.00 0.00 C ATOM 663 OE1 GLU A 42 -9.112 -11.649 -6.127 1.00 0.00 O ATOM 664 OE2 GLU A 42 -8.107 -10.075 -7.201 1.00 0.00 O ATOM 0 H GLU A 42 -13.784 -9.307 -3.824 1.00 0.00 H new ATOM 0 HA GLU A 42 -11.640 -9.408 -2.950 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -10.422 -10.873 -4.146 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -11.486 -10.636 -5.519 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -10.102 -8.672 -6.253 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -9.040 -8.906 -4.879 1.00 0.00 H new ATOM 671 N CYS A 43 -10.051 -7.380 -3.373 1.00 0.00 N ATOM 672 CA CYS A 43 -9.471 -6.009 -3.456 1.00 0.00 C ATOM 673 C CYS A 43 -9.052 -5.723 -4.901 1.00 0.00 C ATOM 674 O CYS A 43 -9.427 -4.678 -5.410 1.00 0.00 O ATOM 675 CB CYS A 43 -8.259 -5.890 -2.513 1.00 0.00 C ATOM 676 SG CYS A 43 -6.712 -5.864 -3.457 1.00 0.00 S ATOM 677 OXT CYS A 43 -8.365 -6.553 -5.474 1.00 0.00 O ATOM 0 H CYS A 43 -9.588 -8.014 -2.721 1.00 0.00 H new ATOM 0 HA CYS A 43 -10.219 -5.278 -3.149 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -8.343 -4.981 -1.918 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -8.251 -6.728 -1.816 1.00 0.00 H new TER 683 CYS A 43