USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 353 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 88 SER OG : rot 171:sc= -0.751 USER MOD Set 1.2: A 91 SER OG : rot 180:sc= 0.0202 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 170:sc= 0 USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 GLN : amide:sc=-0.00345 K(o=-0.0035,f=-1.2) USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 TYR OH : rot 108:sc= 0.582 USER MOD Single : A 81 HIS :FLIP no HD1:sc= -0.786 F(o=-1.3,f=-0.79) USER MOD Single : A 95 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 96 HIS : no HE2:sc= -3.34! K(o=-3.3!,f=-4.3) USER MOD Single : A 98 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 99 GLN : amide:sc= -0.294 X(o=-0.29,f=-0.092) USER MOD Single : A 102 TYR OH : rot 58:sc= 0.191 USER MOD Single : A 106 ASN : amide:sc= -1.12 X(o=-1.1,f=-1.6) USER MOD Single : A 107 LYS NZ :NH3+ -110:sc= -0.975 (180deg=-2.47!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 64 11.277 19.596 -7.154 1.00 0.00 N ATOM 2 CA GLY A 64 11.334 18.414 -8.058 1.00 0.00 C ATOM 3 C GLY A 64 10.465 17.270 -7.572 1.00 0.00 C ATOM 4 O GLY A 64 10.444 16.961 -6.381 1.00 0.00 O ATOM 0 HA2 GLY A 64 11.015 18.709 -9.058 1.00 0.00 H new ATOM 0 HA3 GLY A 64 12.366 18.073 -8.140 1.00 0.00 H new ATOM 10 N SER A 65 9.746 16.642 -8.496 1.00 0.00 N ATOM 11 CA SER A 65 8.871 15.527 -8.155 1.00 0.00 C ATOM 12 C SER A 65 9.162 14.315 -9.041 1.00 0.00 C ATOM 13 O SER A 65 9.188 14.428 -10.266 1.00 0.00 O ATOM 14 CB SER A 65 7.405 15.939 -8.302 1.00 0.00 C ATOM 15 OG SER A 65 7.069 16.965 -7.383 1.00 0.00 O ATOM 0 H SER A 65 9.752 16.886 -9.486 1.00 0.00 H new ATOM 0 HA SER A 65 9.062 15.251 -7.118 1.00 0.00 H new ATOM 0 HB2 SER A 65 7.221 16.283 -9.320 1.00 0.00 H new ATOM 0 HB3 SER A 65 6.763 15.074 -8.137 1.00 0.00 H new ATOM 0 HG SER A 65 6.128 17.212 -7.498 1.00 0.00 H new ATOM 21 N PRO A 66 9.384 13.135 -8.433 1.00 0.00 N ATOM 22 CA PRO A 66 9.673 11.906 -9.180 1.00 0.00 C ATOM 23 C PRO A 66 8.492 11.457 -10.036 1.00 0.00 C ATOM 24 O PRO A 66 8.665 11.047 -11.184 1.00 0.00 O ATOM 25 CB PRO A 66 9.958 10.874 -8.083 1.00 0.00 C ATOM 26 CG PRO A 66 9.284 11.409 -6.869 1.00 0.00 C ATOM 27 CD PRO A 66 9.372 12.904 -6.977 1.00 0.00 C ATOM 0 HA PRO A 66 10.499 12.042 -9.878 1.00 0.00 H new ATOM 0 HB2 PRO A 66 9.566 9.893 -8.352 1.00 0.00 H new ATOM 0 HB3 PRO A 66 11.029 10.756 -7.920 1.00 0.00 H new ATOM 0 HG2 PRO A 66 8.246 11.081 -6.822 1.00 0.00 H new ATOM 0 HG3 PRO A 66 9.772 11.053 -5.962 1.00 0.00 H new ATOM 0 HD2 PRO A 66 8.524 13.393 -6.498 1.00 0.00 H new ATOM 0 HD3 PRO A 66 10.273 13.290 -6.500 1.00 0.00 H new ATOM 35 N TRP A 67 7.292 11.539 -9.470 1.00 0.00 N ATOM 36 CA TRP A 67 6.082 11.141 -10.182 1.00 0.00 C ATOM 37 C TRP A 67 5.102 12.305 -10.282 1.00 0.00 C ATOM 38 O TRP A 67 4.872 13.023 -9.309 1.00 0.00 O ATOM 39 CB TRP A 67 5.415 9.957 -9.478 1.00 0.00 C ATOM 40 CG TRP A 67 5.335 10.117 -7.990 1.00 0.00 C ATOM 41 CD1 TRP A 67 4.385 10.802 -7.289 1.00 0.00 C ATOM 42 CD2 TRP A 67 6.241 9.581 -7.020 1.00 0.00 C ATOM 43 NE1 TRP A 67 4.644 10.724 -5.942 1.00 0.00 N ATOM 44 CE2 TRP A 67 5.779 9.979 -5.751 1.00 0.00 C ATOM 45 CE3 TRP A 67 7.399 8.801 -7.099 1.00 0.00 C ATOM 46 CZ2 TRP A 67 6.433 9.625 -4.574 1.00 0.00 C ATOM 47 CZ3 TRP A 67 8.048 8.450 -5.930 1.00 0.00 C ATOM 48 CH2 TRP A 67 7.564 8.862 -4.683 1.00 0.00 C ATOM 0 H TRP A 67 7.131 11.877 -8.521 1.00 0.00 H new ATOM 0 HA TRP A 67 6.367 10.841 -11.190 1.00 0.00 H new ATOM 0 HB2 TRP A 67 4.409 9.827 -9.877 1.00 0.00 H new ATOM 0 HB3 TRP A 67 5.969 9.047 -9.709 1.00 0.00 H new ATOM 0 HD1 TRP A 67 3.551 11.329 -7.729 1.00 0.00 H new ATOM 0 HE1 TRP A 67 4.083 11.151 -5.204 1.00 0.00 H new ATOM 0 HE3 TRP A 67 7.780 8.478 -8.057 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 6.061 9.941 -3.610 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 8.943 7.848 -5.980 1.00 0.00 H new ATOM 0 HH2 TRP A 67 8.094 8.572 -3.788 1.00 0.00 H new ATOM 59 N SER A 68 4.527 12.486 -11.466 1.00 0.00 N ATOM 60 CA SER A 68 3.570 13.563 -11.696 1.00 0.00 C ATOM 61 C SER A 68 2.976 13.472 -13.097 1.00 0.00 C ATOM 62 O SER A 68 1.774 13.256 -13.260 1.00 0.00 O ATOM 63 CB SER A 68 4.245 14.922 -11.502 1.00 0.00 C ATOM 64 OG SER A 68 3.368 15.843 -10.877 1.00 0.00 O ATOM 0 H SER A 68 4.707 11.901 -12.282 1.00 0.00 H new ATOM 0 HA SER A 68 2.762 13.460 -10.972 1.00 0.00 H new ATOM 0 HB2 SER A 68 5.143 14.802 -10.896 1.00 0.00 H new ATOM 0 HB3 SER A 68 4.562 15.315 -12.468 1.00 0.00 H new ATOM 0 HG SER A 68 3.824 16.703 -10.763 1.00 0.00 H new ATOM 70 N LEU A 69 3.825 13.637 -14.106 1.00 0.00 N ATOM 71 CA LEU A 69 3.385 13.574 -15.495 1.00 0.00 C ATOM 72 C LEU A 69 3.829 12.270 -16.160 1.00 0.00 C ATOM 73 O LEU A 69 3.454 11.989 -17.299 1.00 0.00 O ATOM 74 CB LEU A 69 3.933 14.768 -16.278 1.00 0.00 C ATOM 75 CG LEU A 69 3.192 16.086 -16.050 1.00 0.00 C ATOM 76 CD1 LEU A 69 3.506 16.643 -14.671 1.00 0.00 C ATOM 77 CD2 LEU A 69 3.555 17.095 -17.130 1.00 0.00 C ATOM 0 H LEU A 69 4.822 13.815 -13.988 1.00 0.00 H new ATOM 0 HA LEU A 69 2.296 13.607 -15.502 1.00 0.00 H new ATOM 0 HB2 LEU A 69 4.981 14.907 -16.012 1.00 0.00 H new ATOM 0 HB3 LEU A 69 3.902 14.531 -17.341 1.00 0.00 H new ATOM 0 HG LEU A 69 2.121 15.893 -16.106 1.00 0.00 H new ATOM 0 HD11 LEU A 69 2.970 17.581 -14.527 1.00 0.00 H new ATOM 0 HD12 LEU A 69 3.196 15.927 -13.910 1.00 0.00 H new ATOM 0 HD13 LEU A 69 4.578 16.821 -14.586 1.00 0.00 H new ATOM 0 HD21 LEU A 69 3.019 18.027 -16.952 1.00 0.00 H new ATOM 0 HD22 LEU A 69 4.628 17.284 -17.106 1.00 0.00 H new ATOM 0 HD23 LEU A 69 3.278 16.698 -18.107 1.00 0.00 H new ATOM 89 N SER A 70 4.627 11.478 -15.447 1.00 0.00 N ATOM 90 CA SER A 70 5.116 10.209 -15.977 1.00 0.00 C ATOM 91 C SER A 70 3.959 9.300 -16.380 1.00 0.00 C ATOM 92 O SER A 70 4.033 8.597 -17.388 1.00 0.00 O ATOM 93 CB SER A 70 5.994 9.506 -14.940 1.00 0.00 C ATOM 94 OG SER A 70 6.637 8.373 -15.497 1.00 0.00 O ATOM 0 H SER A 70 4.948 11.693 -14.503 1.00 0.00 H new ATOM 0 HA SER A 70 5.710 10.422 -16.866 1.00 0.00 H new ATOM 0 HB2 SER A 70 6.742 10.202 -14.561 1.00 0.00 H new ATOM 0 HB3 SER A 70 5.384 9.200 -14.090 1.00 0.00 H new ATOM 0 HG SER A 70 7.311 8.038 -14.869 1.00 0.00 H new ATOM 100 N CYS A 71 2.892 9.318 -15.588 1.00 0.00 N ATOM 101 CA CYS A 71 1.722 8.492 -15.866 1.00 0.00 C ATOM 102 C CYS A 71 0.437 9.203 -15.450 1.00 0.00 C ATOM 103 O CYS A 71 0.472 10.319 -14.932 1.00 0.00 O ATOM 104 CB CYS A 71 1.834 7.150 -15.141 1.00 0.00 C ATOM 105 SG CYS A 71 2.661 5.848 -16.110 1.00 0.00 S ATOM 0 H CYS A 71 2.813 9.894 -14.750 1.00 0.00 H new ATOM 0 HA CYS A 71 1.684 8.315 -16.941 1.00 0.00 H new ATOM 0 HB2 CYS A 71 2.380 7.297 -14.209 1.00 0.00 H new ATOM 0 HB3 CYS A 71 0.834 6.809 -14.874 1.00 0.00 H new ATOM 110 N ARG A 72 -0.695 8.545 -15.679 1.00 0.00 N ATOM 111 CA ARG A 72 -1.994 9.109 -15.331 1.00 0.00 C ATOM 112 C ARG A 72 -2.474 8.582 -13.982 1.00 0.00 C ATOM 113 O ARG A 72 -1.821 7.740 -13.365 1.00 0.00 O ATOM 114 CB ARG A 72 -3.023 8.785 -16.418 1.00 0.00 C ATOM 115 CG ARG A 72 -3.293 9.942 -17.365 1.00 0.00 C ATOM 116 CD ARG A 72 -4.221 10.971 -16.738 1.00 0.00 C ATOM 117 NE ARG A 72 -5.613 10.769 -17.135 1.00 0.00 N ATOM 118 CZ ARG A 72 -6.658 11.177 -16.418 1.00 0.00 C ATOM 119 NH1 ARG A 72 -6.478 11.813 -15.266 1.00 0.00 N ATOM 120 NH2 ARG A 72 -7.889 10.950 -16.856 1.00 0.00 N ATOM 0 H ARG A 72 -0.739 7.619 -16.105 1.00 0.00 H new ATOM 0 HA ARG A 72 -1.884 10.191 -15.257 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -2.673 7.929 -16.995 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -3.959 8.489 -15.944 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -2.351 10.418 -17.637 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -3.737 9.564 -18.286 1.00 0.00 H new ATOM 0 HD2 ARG A 72 -4.142 10.916 -15.652 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -3.903 11.972 -17.030 1.00 0.00 H new ATOM 0 HE ARG A 72 -5.795 10.286 -18.015 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -5.534 11.992 -14.925 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -7.284 12.122 -14.723 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -8.034 10.464 -17.741 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -8.691 11.262 -16.308 1.00 0.00 H new ATOM 134 N LYS A 73 -3.619 9.085 -13.530 1.00 0.00 N ATOM 135 CA LYS A 73 -4.191 8.668 -12.254 1.00 0.00 C ATOM 136 C LYS A 73 -4.685 7.221 -12.304 1.00 0.00 C ATOM 137 O LYS A 73 -5.061 6.655 -11.277 1.00 0.00 O ATOM 138 CB LYS A 73 -5.344 9.595 -11.862 1.00 0.00 C ATOM 139 CG LYS A 73 -4.884 10.925 -11.287 1.00 0.00 C ATOM 140 CD LYS A 73 -5.802 11.398 -10.171 1.00 0.00 C ATOM 141 CE LYS A 73 -5.781 12.912 -10.032 1.00 0.00 C ATOM 142 NZ LYS A 73 -5.108 13.346 -8.777 1.00 0.00 N ATOM 0 H LYS A 73 -4.170 9.783 -14.030 1.00 0.00 H new ATOM 0 HA LYS A 73 -3.403 8.731 -11.504 1.00 0.00 H new ATOM 0 HB2 LYS A 73 -5.964 9.782 -12.739 1.00 0.00 H new ATOM 0 HB3 LYS A 73 -5.973 9.090 -11.129 1.00 0.00 H new ATOM 0 HG2 LYS A 73 -3.868 10.826 -10.906 1.00 0.00 H new ATOM 0 HG3 LYS A 73 -4.856 11.674 -12.078 1.00 0.00 H new ATOM 0 HD2 LYS A 73 -6.820 11.065 -10.371 1.00 0.00 H new ATOM 0 HD3 LYS A 73 -5.496 10.941 -9.230 1.00 0.00 H new ATOM 0 HE2 LYS A 73 -5.267 13.348 -10.889 1.00 0.00 H new ATOM 0 HE3 LYS A 73 -6.803 13.292 -10.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 -5.115 14.384 -8.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 -5.613 12.951 -7.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 -4.125 13.006 -8.775 1.00 0.00 H new ATOM 156 N GLU A 74 -4.685 6.625 -13.498 1.00 0.00 N ATOM 157 CA GLU A 74 -5.134 5.244 -13.672 1.00 0.00 C ATOM 158 C GLU A 74 -4.571 4.334 -12.581 1.00 0.00 C ATOM 159 O GLU A 74 -3.376 4.368 -12.286 1.00 0.00 O ATOM 160 CB GLU A 74 -4.715 4.720 -15.047 1.00 0.00 C ATOM 161 CG GLU A 74 -5.696 5.067 -16.156 1.00 0.00 C ATOM 162 CD GLU A 74 -5.346 4.398 -17.471 1.00 0.00 C ATOM 163 OE1 GLU A 74 -5.070 3.180 -17.463 1.00 0.00 O ATOM 164 OE2 GLU A 74 -5.348 5.092 -18.510 1.00 0.00 O ATOM 0 H GLU A 74 -4.379 7.078 -14.359 1.00 0.00 H new ATOM 0 HA GLU A 74 -6.221 5.237 -13.597 1.00 0.00 H new ATOM 0 HB2 GLU A 74 -3.736 5.128 -15.299 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -4.606 3.637 -14.996 1.00 0.00 H new ATOM 0 HG2 GLU A 74 -6.700 4.767 -15.855 1.00 0.00 H new ATOM 0 HG3 GLU A 74 -5.714 6.148 -16.295 1.00 0.00 H new ATOM 171 N GLN A 75 -5.442 3.525 -11.986 1.00 0.00 N ATOM 172 CA GLN A 75 -5.035 2.609 -10.927 1.00 0.00 C ATOM 173 C GLN A 75 -4.307 1.394 -11.500 1.00 0.00 C ATOM 174 O GLN A 75 -3.480 0.781 -10.825 1.00 0.00 O ATOM 175 CB GLN A 75 -6.256 2.154 -10.122 1.00 0.00 C ATOM 176 CG GLN A 75 -6.098 2.334 -8.621 1.00 0.00 C ATOM 177 CD GLN A 75 -7.387 2.077 -7.865 1.00 0.00 C ATOM 178 OE1 GLN A 75 -8.475 2.114 -8.439 1.00 0.00 O ATOM 179 NE2 GLN A 75 -7.271 1.815 -6.568 1.00 0.00 N ATOM 0 H GLN A 75 -6.434 3.485 -12.219 1.00 0.00 H new ATOM 0 HA GLN A 75 -4.348 3.140 -10.268 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -7.130 2.713 -10.456 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -6.450 1.103 -10.335 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -5.326 1.656 -8.257 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -5.756 3.348 -8.414 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -6.349 1.794 -6.132 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -8.104 1.635 -6.008 1.00 0.00 H new ATOM 188 N GLY A 76 -4.622 1.052 -12.746 1.00 0.00 N ATOM 189 CA GLY A 76 -3.989 -0.090 -13.387 1.00 0.00 C ATOM 190 C GLY A 76 -2.475 -0.010 -13.360 1.00 0.00 C ATOM 191 O GLY A 76 -1.797 -1.019 -13.169 1.00 0.00 O ATOM 0 H GLY A 76 -5.304 1.544 -13.324 1.00 0.00 H new ATOM 0 HA2 GLY A 76 -4.310 -1.005 -12.889 1.00 0.00 H new ATOM 0 HA3 GLY A 76 -4.327 -0.155 -14.421 1.00 0.00 H new ATOM 195 N LYS A 77 -1.943 1.193 -13.552 1.00 0.00 N ATOM 196 CA LYS A 77 -0.500 1.400 -13.547 1.00 0.00 C ATOM 197 C LYS A 77 -0.039 1.962 -12.208 1.00 0.00 C ATOM 198 O LYS A 77 -0.856 2.279 -11.344 1.00 0.00 O ATOM 199 CB LYS A 77 -0.096 2.346 -14.680 1.00 0.00 C ATOM 200 CG LYS A 77 -0.679 1.964 -16.030 1.00 0.00 C ATOM 201 CD LYS A 77 -0.357 3.003 -17.091 1.00 0.00 C ATOM 202 CE LYS A 77 -0.367 2.399 -18.487 1.00 0.00 C ATOM 203 NZ LYS A 77 0.997 2.345 -19.080 1.00 0.00 N ATOM 0 H LYS A 77 -2.490 2.039 -13.713 1.00 0.00 H new ATOM 0 HA LYS A 77 -0.017 0.435 -13.701 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -0.416 3.357 -14.429 1.00 0.00 H new ATOM 0 HB3 LYS A 77 0.991 2.365 -14.756 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -0.284 0.995 -16.337 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -1.760 1.855 -15.943 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -1.084 3.814 -17.039 1.00 0.00 H new ATOM 0 HD3 LYS A 77 0.622 3.439 -16.889 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -0.784 1.393 -18.444 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -1.020 2.987 -19.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 0.946 1.927 -20.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 1.385 3.307 -19.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 1.614 1.763 -18.479 1.00 0.00 H new ATOM 217 N PHE A 78 1.273 2.084 -12.038 1.00 0.00 N ATOM 218 CA PHE A 78 1.836 2.609 -10.800 1.00 0.00 C ATOM 219 C PHE A 78 3.256 3.126 -11.015 1.00 0.00 C ATOM 220 O PHE A 78 3.870 2.878 -12.054 1.00 0.00 O ATOM 221 CB PHE A 78 1.828 1.528 -9.715 1.00 0.00 C ATOM 222 CG PHE A 78 2.853 0.450 -9.926 1.00 0.00 C ATOM 223 CD1 PHE A 78 4.126 0.574 -9.396 1.00 0.00 C ATOM 224 CD2 PHE A 78 2.543 -0.687 -10.656 1.00 0.00 C ATOM 225 CE1 PHE A 78 5.071 -0.414 -9.588 1.00 0.00 C ATOM 226 CE2 PHE A 78 3.485 -1.680 -10.851 1.00 0.00 C ATOM 227 CZ PHE A 78 4.750 -1.543 -10.317 1.00 0.00 C ATOM 0 H PHE A 78 1.966 1.827 -12.741 1.00 0.00 H new ATOM 0 HA PHE A 78 1.216 3.445 -10.476 1.00 0.00 H new ATOM 0 HB2 PHE A 78 2.002 1.997 -8.747 1.00 0.00 H new ATOM 0 HB3 PHE A 78 0.838 1.073 -9.676 1.00 0.00 H new ATOM 0 HD1 PHE A 78 4.383 1.454 -8.825 1.00 0.00 H new ATOM 0 HD2 PHE A 78 1.555 -0.798 -11.077 1.00 0.00 H new ATOM 0 HE1 PHE A 78 6.060 -0.305 -9.169 1.00 0.00 H new ATOM 0 HE2 PHE A 78 3.231 -2.562 -11.421 1.00 0.00 H new ATOM 0 HZ PHE A 78 5.488 -2.317 -10.469 1.00 0.00 H new ATOM 237 N TYR A 79 3.772 3.843 -10.022 1.00 0.00 N ATOM 238 CA TYR A 79 5.120 4.393 -10.092 1.00 0.00 C ATOM 239 C TYR A 79 5.999 3.806 -8.994 1.00 0.00 C ATOM 240 O TYR A 79 5.623 3.800 -7.822 1.00 0.00 O ATOM 241 CB TYR A 79 5.080 5.918 -9.969 1.00 0.00 C ATOM 242 CG TYR A 79 6.343 6.597 -10.450 1.00 0.00 C ATOM 243 CD1 TYR A 79 7.555 6.402 -9.798 1.00 0.00 C ATOM 244 CD2 TYR A 79 6.322 7.436 -11.558 1.00 0.00 C ATOM 245 CE1 TYR A 79 8.709 7.024 -10.236 1.00 0.00 C ATOM 246 CE2 TYR A 79 7.472 8.060 -12.002 1.00 0.00 C ATOM 247 CZ TYR A 79 8.662 7.851 -11.338 1.00 0.00 C ATOM 248 OH TYR A 79 9.808 8.472 -11.778 1.00 0.00 O ATOM 0 H TYR A 79 3.275 4.057 -9.157 1.00 0.00 H new ATOM 0 HA TYR A 79 5.546 4.126 -11.059 1.00 0.00 H new ATOM 0 HB2 TYR A 79 4.233 6.298 -10.540 1.00 0.00 H new ATOM 0 HB3 TYR A 79 4.908 6.186 -8.927 1.00 0.00 H new ATOM 0 HD1 TYR A 79 7.596 5.754 -8.935 1.00 0.00 H new ATOM 0 HD2 TYR A 79 5.392 7.603 -12.080 1.00 0.00 H new ATOM 0 HE1 TYR A 79 9.643 6.863 -9.718 1.00 0.00 H new ATOM 0 HE2 TYR A 79 7.439 8.708 -12.865 1.00 0.00 H new ATOM 0 HH TYR A 79 10.108 8.053 -12.612 1.00 0.00 H new ATOM 258 N ASP A 80 7.173 3.318 -9.379 1.00 0.00 N ATOM 259 CA ASP A 80 8.103 2.733 -8.420 1.00 0.00 C ATOM 260 C ASP A 80 9.302 3.651 -8.202 1.00 0.00 C ATOM 261 O ASP A 80 10.088 3.892 -9.117 1.00 0.00 O ATOM 262 CB ASP A 80 8.569 1.357 -8.902 1.00 0.00 C ATOM 263 CG ASP A 80 9.213 0.543 -7.796 1.00 0.00 C ATOM 264 OD1 ASP A 80 9.061 0.919 -6.615 1.00 0.00 O ATOM 265 OD2 ASP A 80 9.870 -0.472 -8.112 1.00 0.00 O ATOM 0 H ASP A 80 7.502 3.316 -10.344 1.00 0.00 H new ATOM 0 HA ASP A 80 7.584 2.614 -7.469 1.00 0.00 H new ATOM 0 HB2 ASP A 80 7.717 0.808 -9.304 1.00 0.00 H new ATOM 0 HB3 ASP A 80 9.281 1.483 -9.718 1.00 0.00 H new ATOM 270 N HIS A 81 9.427 4.169 -6.984 1.00 0.00 N ATOM 271 CA HIS A 81 10.522 5.072 -6.641 1.00 0.00 C ATOM 272 C HIS A 81 11.879 4.412 -6.865 1.00 0.00 C ATOM 273 O HIS A 81 12.768 4.999 -7.480 1.00 0.00 O ATOM 274 CB HIS A 81 10.396 5.530 -5.186 1.00 0.00 C ATOM 275 CG HIS A 81 10.517 4.417 -4.191 1.00 0.00 C ATOM 276 ND1 HIS A 81 9.737 3.332 -3.975 1.00 0.00 N flip ATOM 277 CD2 HIS A 81 11.537 4.343 -3.266 1.00 0.00 C flip ATOM 278 CE1 HIS A 81 10.295 2.631 -2.935 1.00 0.00 C flip ATOM 279 NE2 HIS A 81 11.380 3.260 -2.525 1.00 0.00 N flip ATOM 0 H HIS A 81 8.783 3.979 -6.216 1.00 0.00 H new ATOM 0 HA HIS A 81 10.456 5.940 -7.297 1.00 0.00 H new ATOM 0 HB2 HIS A 81 11.166 6.274 -4.981 1.00 0.00 H new ATOM 0 HB3 HIS A 81 9.433 6.022 -5.052 1.00 0.00 H new ATOM 0 HD2 HIS A 81 12.339 5.059 -3.163 1.00 0.00 H new ATOM 0 HE1 HIS A 81 9.908 1.712 -2.519 1.00 0.00 H new ATOM 0 HE2 HIS A 81 11.993 2.962 -1.766 1.00 0.00 H new ATOM 288 N LEU A 82 12.036 3.191 -6.362 1.00 0.00 N ATOM 289 CA LEU A 82 13.291 2.462 -6.510 1.00 0.00 C ATOM 290 C LEU A 82 13.686 2.338 -7.981 1.00 0.00 C ATOM 291 O LEU A 82 14.860 2.162 -8.305 1.00 0.00 O ATOM 292 CB LEU A 82 13.181 1.074 -5.874 1.00 0.00 C ATOM 293 CG LEU A 82 12.328 0.065 -6.648 1.00 0.00 C ATOM 294 CD1 LEU A 82 13.209 -0.830 -7.505 1.00 0.00 C ATOM 295 CD2 LEU A 82 11.488 -0.768 -5.692 1.00 0.00 C ATOM 0 H LEU A 82 11.312 2.687 -5.850 1.00 0.00 H new ATOM 0 HA LEU A 82 14.069 3.026 -5.995 1.00 0.00 H new ATOM 0 HB2 LEU A 82 14.185 0.664 -5.760 1.00 0.00 H new ATOM 0 HB3 LEU A 82 12.765 1.183 -4.872 1.00 0.00 H new ATOM 0 HG LEU A 82 11.655 0.615 -7.305 1.00 0.00 H new ATOM 0 HD11 LEU A 82 12.586 -1.541 -8.048 1.00 0.00 H new ATOM 0 HD12 LEU A 82 13.766 -0.219 -8.215 1.00 0.00 H new ATOM 0 HD13 LEU A 82 13.907 -1.372 -6.867 1.00 0.00 H new ATOM 0 HD21 LEU A 82 10.888 -1.479 -6.260 1.00 0.00 H new ATOM 0 HD22 LEU A 82 12.143 -1.309 -5.009 1.00 0.00 H new ATOM 0 HD23 LEU A 82 10.830 -0.113 -5.121 1.00 0.00 H new ATOM 307 N LEU A 83 12.699 2.434 -8.866 1.00 0.00 N ATOM 308 CA LEU A 83 12.945 2.337 -10.300 1.00 0.00 C ATOM 309 C LEU A 83 12.987 3.720 -10.943 1.00 0.00 C ATOM 310 O LEU A 83 13.588 3.904 -12.003 1.00 0.00 O ATOM 311 CB LEU A 83 11.860 1.493 -10.968 1.00 0.00 C ATOM 312 CG LEU A 83 11.877 0.005 -10.608 1.00 0.00 C ATOM 313 CD1 LEU A 83 10.884 -0.764 -11.467 1.00 0.00 C ATOM 314 CD2 LEU A 83 13.276 -0.569 -10.767 1.00 0.00 C ATOM 0 H LEU A 83 11.721 2.579 -8.615 1.00 0.00 H new ATOM 0 HA LEU A 83 13.914 1.858 -10.442 1.00 0.00 H new ATOM 0 HB2 LEU A 83 10.886 1.904 -10.701 1.00 0.00 H new ATOM 0 HB3 LEU A 83 11.961 1.590 -12.049 1.00 0.00 H new ATOM 0 HG LEU A 83 11.581 -0.098 -9.564 1.00 0.00 H new ATOM 0 HD11 LEU A 83 10.910 -1.820 -11.197 1.00 0.00 H new ATOM 0 HD12 LEU A 83 9.880 -0.372 -11.302 1.00 0.00 H new ATOM 0 HD13 LEU A 83 11.149 -0.652 -12.518 1.00 0.00 H new ATOM 0 HD21 LEU A 83 13.267 -1.627 -10.506 1.00 0.00 H new ATOM 0 HD22 LEU A 83 13.602 -0.453 -11.801 1.00 0.00 H new ATOM 0 HD23 LEU A 83 13.964 -0.039 -10.108 1.00 0.00 H new ATOM 326 N ARG A 84 12.340 4.687 -10.300 1.00 0.00 N ATOM 327 CA ARG A 84 12.296 6.054 -10.812 1.00 0.00 C ATOM 328 C ARG A 84 11.499 6.128 -12.113 1.00 0.00 C ATOM 329 O ARG A 84 11.575 7.118 -12.842 1.00 0.00 O ATOM 330 CB ARG A 84 13.714 6.589 -11.036 1.00 0.00 C ATOM 331 CG ARG A 84 14.173 7.562 -9.962 1.00 0.00 C ATOM 332 CD ARG A 84 15.641 7.365 -9.621 1.00 0.00 C ATOM 333 NE ARG A 84 16.078 8.253 -8.546 1.00 0.00 N ATOM 334 CZ ARG A 84 17.180 8.056 -7.826 1.00 0.00 C ATOM 335 NH1 ARG A 84 17.956 7.005 -8.059 1.00 0.00 N ATOM 336 NH2 ARG A 84 17.507 8.914 -6.868 1.00 0.00 N ATOM 0 H ARG A 84 11.838 4.550 -9.423 1.00 0.00 H new ATOM 0 HA ARG A 84 11.797 6.674 -10.067 1.00 0.00 H new ATOM 0 HB2 ARG A 84 14.408 5.750 -11.075 1.00 0.00 H new ATOM 0 HB3 ARG A 84 13.758 7.084 -12.006 1.00 0.00 H new ATOM 0 HG2 ARG A 84 14.012 8.585 -10.303 1.00 0.00 H new ATOM 0 HG3 ARG A 84 13.569 7.427 -9.065 1.00 0.00 H new ATOM 0 HD2 ARG A 84 15.809 6.329 -9.326 1.00 0.00 H new ATOM 0 HD3 ARG A 84 16.247 7.546 -10.509 1.00 0.00 H new ATOM 0 HE ARG A 84 15.506 9.071 -8.335 1.00 0.00 H new ATOM 0 HH11 ARG A 84 17.709 6.342 -8.794 1.00 0.00 H new ATOM 0 HH12 ARG A 84 18.799 6.860 -7.503 1.00 0.00 H new ATOM 0 HH21 ARG A 84 16.914 9.723 -6.684 1.00 0.00 H new ATOM 0 HH22 ARG A 84 18.351 8.764 -6.316 1.00 0.00 H new ATOM 350 N ASP A 85 10.732 5.079 -12.397 1.00 0.00 N ATOM 351 CA ASP A 85 9.919 5.032 -13.606 1.00 0.00 C ATOM 352 C ASP A 85 8.494 4.603 -13.277 1.00 0.00 C ATOM 353 O ASP A 85 8.173 4.312 -12.124 1.00 0.00 O ATOM 354 CB ASP A 85 10.530 4.065 -14.621 1.00 0.00 C ATOM 355 CG ASP A 85 11.845 4.570 -15.183 1.00 0.00 C ATOM 356 OD1 ASP A 85 12.044 5.802 -15.213 1.00 0.00 O ATOM 357 OD2 ASP A 85 12.677 3.732 -15.590 1.00 0.00 O ATOM 0 H ASP A 85 10.657 4.251 -11.806 1.00 0.00 H new ATOM 0 HA ASP A 85 9.894 6.032 -14.039 1.00 0.00 H new ATOM 0 HB2 ASP A 85 10.689 3.097 -14.146 1.00 0.00 H new ATOM 0 HB3 ASP A 85 9.826 3.907 -15.438 1.00 0.00 H new ATOM 362 N CYS A 86 7.644 4.557 -14.295 1.00 0.00 N ATOM 363 CA CYS A 86 6.256 4.155 -14.111 1.00 0.00 C ATOM 364 C CYS A 86 6.049 2.729 -14.607 1.00 0.00 C ATOM 365 O CYS A 86 5.993 2.479 -15.810 1.00 0.00 O ATOM 366 CB CYS A 86 5.320 5.113 -14.847 1.00 0.00 C ATOM 367 SG CYS A 86 3.554 4.688 -14.704 1.00 0.00 S ATOM 0 H CYS A 86 7.892 4.793 -15.256 1.00 0.00 H new ATOM 0 HA CYS A 86 6.023 4.193 -13.047 1.00 0.00 H new ATOM 0 HB2 CYS A 86 5.472 6.121 -14.460 1.00 0.00 H new ATOM 0 HB3 CYS A 86 5.594 5.132 -15.902 1.00 0.00 H new ATOM 372 N ILE A 87 5.951 1.797 -13.667 1.00 0.00 N ATOM 373 CA ILE A 87 5.766 0.392 -13.997 1.00 0.00 C ATOM 374 C ILE A 87 4.287 0.013 -14.013 1.00 0.00 C ATOM 375 O ILE A 87 3.564 0.248 -13.046 1.00 0.00 O ATOM 376 CB ILE A 87 6.513 -0.513 -12.999 1.00 0.00 C ATOM 377 CG1 ILE A 87 7.977 -0.086 -12.884 1.00 0.00 C ATOM 378 CG2 ILE A 87 6.417 -1.971 -13.423 1.00 0.00 C ATOM 379 CD1 ILE A 87 8.187 1.147 -12.033 1.00 0.00 C ATOM 0 H ILE A 87 5.997 1.991 -12.667 1.00 0.00 H new ATOM 0 HA ILE A 87 6.178 0.242 -14.995 1.00 0.00 H new ATOM 0 HB ILE A 87 6.043 -0.408 -12.021 1.00 0.00 H new ATOM 0 HG12 ILE A 87 8.554 -0.909 -12.463 1.00 0.00 H new ATOM 0 HG13 ILE A 87 8.371 0.102 -13.883 1.00 0.00 H new ATOM 0 HG21 ILE A 87 6.951 -2.594 -12.706 1.00 0.00 H new ATOM 0 HG22 ILE A 87 5.370 -2.272 -13.457 1.00 0.00 H new ATOM 0 HG23 ILE A 87 6.862 -2.093 -14.411 1.00 0.00 H new ATOM 0 HD11 ILE A 87 9.249 1.388 -11.998 1.00 0.00 H new ATOM 0 HD12 ILE A 87 7.638 1.984 -12.464 1.00 0.00 H new ATOM 0 HD13 ILE A 87 7.825 0.958 -11.023 1.00 0.00 H new ATOM 391 N SER A 88 3.850 -0.578 -15.121 1.00 0.00 N ATOM 392 CA SER A 88 2.460 -0.997 -15.272 1.00 0.00 C ATOM 393 C SER A 88 2.245 -2.383 -14.674 1.00 0.00 C ATOM 394 O SER A 88 3.204 -3.080 -14.345 1.00 0.00 O ATOM 395 CB SER A 88 2.065 -0.999 -16.751 1.00 0.00 C ATOM 396 OG SER A 88 3.185 -1.269 -17.577 1.00 0.00 O ATOM 0 H SER A 88 4.439 -0.778 -15.929 1.00 0.00 H new ATOM 0 HA SER A 88 1.830 -0.287 -14.736 1.00 0.00 H new ATOM 0 HB2 SER A 88 1.293 -1.749 -16.924 1.00 0.00 H new ATOM 0 HB3 SER A 88 1.637 -0.033 -17.018 1.00 0.00 H new ATOM 0 HG SER A 88 2.885 -1.409 -18.499 1.00 0.00 H new ATOM 402 N CYS A 89 0.982 -2.777 -14.535 1.00 0.00 N ATOM 403 CA CYS A 89 0.644 -4.082 -13.976 1.00 0.00 C ATOM 404 C CYS A 89 0.437 -5.113 -15.083 1.00 0.00 C ATOM 405 O CYS A 89 0.861 -6.263 -14.961 1.00 0.00 O ATOM 406 CB CYS A 89 -0.622 -3.985 -13.120 1.00 0.00 C ATOM 407 SG CYS A 89 -0.396 -3.116 -11.534 1.00 0.00 S ATOM 0 H CYS A 89 0.176 -2.211 -14.802 1.00 0.00 H new ATOM 0 HA CYS A 89 1.477 -4.404 -13.350 1.00 0.00 H new ATOM 0 HB2 CYS A 89 -1.395 -3.473 -13.693 1.00 0.00 H new ATOM 0 HB3 CYS A 89 -0.988 -4.992 -12.919 1.00 0.00 H new ATOM 412 N ALA A 90 -0.224 -4.697 -16.158 1.00 0.00 N ATOM 413 CA ALA A 90 -0.496 -5.584 -17.282 1.00 0.00 C ATOM 414 C ALA A 90 0.784 -5.954 -18.025 1.00 0.00 C ATOM 415 O ALA A 90 0.903 -7.053 -18.567 1.00 0.00 O ATOM 416 CB ALA A 90 -1.488 -4.935 -18.236 1.00 0.00 C ATOM 0 H ALA A 90 -0.582 -3.749 -16.274 1.00 0.00 H new ATOM 0 HA ALA A 90 -0.929 -6.502 -16.885 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -1.683 -5.608 -19.071 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -2.420 -4.732 -17.709 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -1.073 -4.000 -18.612 1.00 0.00 H new ATOM 422 N SER A 91 1.735 -5.028 -18.054 1.00 0.00 N ATOM 423 CA SER A 91 3.002 -5.256 -18.739 1.00 0.00 C ATOM 424 C SER A 91 3.963 -6.088 -17.890 1.00 0.00 C ATOM 425 O SER A 91 5.043 -6.457 -18.352 1.00 0.00 O ATOM 426 CB SER A 91 3.656 -3.922 -19.100 1.00 0.00 C ATOM 427 OG SER A 91 2.838 -3.175 -19.985 1.00 0.00 O ATOM 0 H SER A 91 1.653 -4.113 -17.611 1.00 0.00 H new ATOM 0 HA SER A 91 2.786 -5.815 -19.649 1.00 0.00 H new ATOM 0 HB2 SER A 91 3.837 -3.345 -18.193 1.00 0.00 H new ATOM 0 HB3 SER A 91 4.627 -4.103 -19.562 1.00 0.00 H new ATOM 0 HG SER A 91 3.278 -2.326 -20.199 1.00 0.00 H new ATOM 433 N ILE A 92 3.577 -6.378 -16.650 1.00 0.00 N ATOM 434 CA ILE A 92 4.424 -7.160 -15.757 1.00 0.00 C ATOM 435 C ILE A 92 3.729 -8.437 -15.296 1.00 0.00 C ATOM 436 O ILE A 92 4.011 -8.947 -14.212 1.00 0.00 O ATOM 437 CB ILE A 92 4.840 -6.343 -14.518 1.00 0.00 C ATOM 438 CG1 ILE A 92 3.609 -5.967 -13.690 1.00 0.00 C ATOM 439 CG2 ILE A 92 5.606 -5.096 -14.936 1.00 0.00 C ATOM 440 CD1 ILE A 92 3.945 -5.396 -12.330 1.00 0.00 C ATOM 0 H ILE A 92 2.689 -6.085 -16.244 1.00 0.00 H new ATOM 0 HA ILE A 92 5.313 -7.426 -16.329 1.00 0.00 H new ATOM 0 HB ILE A 92 5.496 -6.957 -13.901 1.00 0.00 H new ATOM 0 HG12 ILE A 92 3.017 -5.239 -14.244 1.00 0.00 H new ATOM 0 HG13 ILE A 92 2.985 -6.851 -13.559 1.00 0.00 H new ATOM 0 HG21 ILE A 92 5.892 -4.531 -14.049 1.00 0.00 H new ATOM 0 HG22 ILE A 92 6.501 -5.386 -15.486 1.00 0.00 H new ATOM 0 HG23 ILE A 92 4.974 -4.477 -15.573 1.00 0.00 H new ATOM 0 HD11 ILE A 92 3.024 -5.153 -11.800 1.00 0.00 H new ATOM 0 HD12 ILE A 92 4.510 -6.131 -11.757 1.00 0.00 H new ATOM 0 HD13 ILE A 92 4.543 -4.493 -12.452 1.00 0.00 H new ATOM 452 N CYS A 93 2.823 -8.958 -16.122 1.00 0.00 N ATOM 453 CA CYS A 93 2.103 -10.184 -15.782 1.00 0.00 C ATOM 454 C CYS A 93 3.083 -11.284 -15.382 1.00 0.00 C ATOM 455 O CYS A 93 4.239 -11.282 -15.803 1.00 0.00 O ATOM 456 CB CYS A 93 1.260 -10.665 -16.969 1.00 0.00 C ATOM 457 SG CYS A 93 -0.432 -9.976 -17.080 1.00 0.00 S ATOM 0 H CYS A 93 2.571 -8.554 -17.024 1.00 0.00 H new ATOM 0 HA CYS A 93 1.444 -9.963 -14.942 1.00 0.00 H new ATOM 0 HB2 CYS A 93 1.791 -10.422 -17.889 1.00 0.00 H new ATOM 0 HB3 CYS A 93 1.186 -11.751 -16.921 1.00 0.00 H new ATOM 462 N GLY A 94 2.612 -12.228 -14.575 1.00 0.00 N ATOM 463 CA GLY A 94 3.459 -13.324 -14.142 1.00 0.00 C ATOM 464 C GLY A 94 4.452 -12.924 -13.064 1.00 0.00 C ATOM 465 O GLY A 94 4.473 -13.516 -11.985 1.00 0.00 O ATOM 0 H GLY A 94 1.659 -12.254 -14.213 1.00 0.00 H new ATOM 0 HA2 GLY A 94 2.832 -14.133 -13.767 1.00 0.00 H new ATOM 0 HA3 GLY A 94 4.004 -13.715 -15.001 1.00 0.00 H new ATOM 469 N GLN A 95 5.283 -11.926 -13.355 1.00 0.00 N ATOM 470 CA GLN A 95 6.286 -11.466 -12.398 1.00 0.00 C ATOM 471 C GLN A 95 5.982 -10.050 -11.917 1.00 0.00 C ATOM 472 O GLN A 95 6.597 -9.084 -12.368 1.00 0.00 O ATOM 473 CB GLN A 95 7.680 -11.510 -13.028 1.00 0.00 C ATOM 474 CG GLN A 95 7.953 -12.779 -13.819 1.00 0.00 C ATOM 475 CD GLN A 95 9.239 -12.702 -14.618 1.00 0.00 C ATOM 476 OE1 GLN A 95 9.310 -12.016 -15.637 1.00 0.00 O ATOM 477 NE2 GLN A 95 10.266 -13.407 -14.157 1.00 0.00 N ATOM 0 H GLN A 95 5.282 -11.422 -14.242 1.00 0.00 H new ATOM 0 HA GLN A 95 6.257 -12.135 -11.538 1.00 0.00 H new ATOM 0 HB2 GLN A 95 7.799 -10.649 -13.686 1.00 0.00 H new ATOM 0 HB3 GLN A 95 8.428 -11.415 -12.241 1.00 0.00 H new ATOM 0 HG2 GLN A 95 8.005 -13.625 -13.134 1.00 0.00 H new ATOM 0 HG3 GLN A 95 7.120 -12.967 -14.496 1.00 0.00 H new ATOM 0 HE21 GLN A 95 10.163 -13.962 -13.308 1.00 0.00 H new ATOM 0 HE22 GLN A 95 11.158 -13.393 -14.652 1.00 0.00 H new ATOM 486 N HIS A 96 5.029 -9.936 -10.999 1.00 0.00 N ATOM 487 CA HIS A 96 4.642 -8.640 -10.455 1.00 0.00 C ATOM 488 C HIS A 96 4.558 -8.688 -8.932 1.00 0.00 C ATOM 489 O HIS A 96 4.422 -9.761 -8.344 1.00 0.00 O ATOM 490 CB HIS A 96 3.298 -8.202 -11.034 1.00 0.00 C ATOM 491 CG HIS A 96 2.295 -9.308 -11.121 1.00 0.00 C ATOM 492 ND1 HIS A 96 2.363 -10.308 -12.068 1.00 0.00 N ATOM 493 CD2 HIS A 96 1.199 -9.573 -10.373 1.00 0.00 C ATOM 494 CE1 HIS A 96 1.351 -11.139 -11.900 1.00 0.00 C ATOM 495 NE2 HIS A 96 0.630 -10.717 -10.877 1.00 0.00 N ATOM 0 H HIS A 96 4.510 -10.726 -10.616 1.00 0.00 H new ATOM 0 HA HIS A 96 5.407 -7.916 -10.736 1.00 0.00 H new ATOM 0 HB2 HIS A 96 2.890 -7.401 -10.418 1.00 0.00 H new ATOM 0 HB3 HIS A 96 3.458 -7.789 -12.030 1.00 0.00 H new ATOM 0 HD1 HIS A 96 3.083 -10.392 -12.786 1.00 0.00 H new ATOM 0 HD2 HIS A 96 0.839 -8.993 -9.536 1.00 0.00 H new ATOM 0 HE1 HIS A 96 1.147 -12.015 -12.498 1.00 0.00 H new ATOM 504 N PRO A 97 4.628 -7.520 -8.271 1.00 0.00 N ATOM 505 CA PRO A 97 4.549 -7.439 -6.810 1.00 0.00 C ATOM 506 C PRO A 97 3.139 -7.710 -6.299 1.00 0.00 C ATOM 507 O PRO A 97 2.233 -8.008 -7.078 1.00 0.00 O ATOM 508 CB PRO A 97 4.959 -5.996 -6.513 1.00 0.00 C ATOM 509 CG PRO A 97 4.590 -5.239 -7.741 1.00 0.00 C ATOM 510 CD PRO A 97 4.783 -6.190 -8.891 1.00 0.00 C ATOM 0 HA PRO A 97 5.180 -8.182 -6.321 1.00 0.00 H new ATOM 0 HB2 PRO A 97 4.438 -5.608 -5.637 1.00 0.00 H new ATOM 0 HB3 PRO A 97 6.027 -5.922 -6.308 1.00 0.00 H new ATOM 0 HG2 PRO A 97 3.558 -4.893 -7.690 1.00 0.00 H new ATOM 0 HG3 PRO A 97 5.217 -4.355 -7.857 1.00 0.00 H new ATOM 0 HD2 PRO A 97 4.045 -6.025 -9.676 1.00 0.00 H new ATOM 0 HD3 PRO A 97 5.766 -6.073 -9.348 1.00 0.00 H new ATOM 518 N LYS A 98 2.956 -7.607 -4.987 1.00 0.00 N ATOM 519 CA LYS A 98 1.652 -7.841 -4.378 1.00 0.00 C ATOM 520 C LYS A 98 0.647 -6.776 -4.808 1.00 0.00 C ATOM 521 O LYS A 98 -0.559 -7.020 -4.829 1.00 0.00 O ATOM 522 CB LYS A 98 1.771 -7.858 -2.854 1.00 0.00 C ATOM 523 CG LYS A 98 0.480 -8.234 -2.148 1.00 0.00 C ATOM 524 CD LYS A 98 0.391 -7.595 -0.771 1.00 0.00 C ATOM 525 CE LYS A 98 -0.058 -6.145 -0.857 1.00 0.00 C ATOM 526 NZ LYS A 98 -0.389 -5.586 0.483 1.00 0.00 N ATOM 0 H LYS A 98 3.693 -7.363 -4.326 1.00 0.00 H new ATOM 0 HA LYS A 98 1.293 -8.812 -4.719 1.00 0.00 H new ATOM 0 HB2 LYS A 98 2.551 -8.563 -2.567 1.00 0.00 H new ATOM 0 HB3 LYS A 98 2.089 -6.873 -2.512 1.00 0.00 H new ATOM 0 HG2 LYS A 98 -0.371 -7.919 -2.752 1.00 0.00 H new ATOM 0 HG3 LYS A 98 0.419 -9.318 -2.052 1.00 0.00 H new ATOM 0 HD2 LYS A 98 -0.308 -8.157 -0.152 1.00 0.00 H new ATOM 0 HD3 LYS A 98 1.363 -7.647 -0.281 1.00 0.00 H new ATOM 0 HE2 LYS A 98 0.730 -5.547 -1.315 1.00 0.00 H new ATOM 0 HE3 LYS A 98 -0.931 -6.073 -1.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 98 -0.691 -4.596 0.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 98 -1.158 -6.140 0.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 98 0.451 -5.631 1.095 1.00 0.00 H new ATOM 540 N GLN A 99 1.152 -5.592 -5.147 1.00 0.00 N ATOM 541 CA GLN A 99 0.295 -4.491 -5.571 1.00 0.00 C ATOM 542 C GLN A 99 -0.506 -4.867 -6.813 1.00 0.00 C ATOM 543 O GLN A 99 -1.731 -4.762 -6.828 1.00 0.00 O ATOM 544 CB GLN A 99 1.133 -3.243 -5.851 1.00 0.00 C ATOM 545 CG GLN A 99 0.390 -1.943 -5.589 1.00 0.00 C ATOM 546 CD GLN A 99 1.251 -0.909 -4.889 1.00 0.00 C ATOM 547 OE1 GLN A 99 1.324 0.244 -5.313 1.00 0.00 O ATOM 548 NE2 GLN A 99 1.908 -1.318 -3.810 1.00 0.00 N ATOM 0 H GLN A 99 2.148 -5.372 -5.136 1.00 0.00 H new ATOM 0 HA GLN A 99 -0.404 -4.279 -4.762 1.00 0.00 H new ATOM 0 HB2 GLN A 99 2.030 -3.271 -5.232 1.00 0.00 H new ATOM 0 HB3 GLN A 99 1.462 -3.261 -6.890 1.00 0.00 H new ATOM 0 HG2 GLN A 99 0.036 -1.535 -6.535 1.00 0.00 H new ATOM 0 HG3 GLN A 99 -0.491 -2.149 -4.981 1.00 0.00 H new ATOM 0 HE21 GLN A 99 1.818 -2.284 -3.494 1.00 0.00 H new ATOM 0 HE22 GLN A 99 2.502 -0.667 -3.297 1.00 0.00 H new ATOM 557 N CYS A 100 0.196 -5.308 -7.853 1.00 0.00 N ATOM 558 CA CYS A 100 -0.449 -5.703 -9.104 1.00 0.00 C ATOM 559 C CYS A 100 -1.085 -7.089 -8.996 1.00 0.00 C ATOM 560 O CYS A 100 -1.605 -7.615 -9.980 1.00 0.00 O ATOM 561 CB CYS A 100 0.566 -5.696 -10.248 1.00 0.00 C ATOM 562 SG CYS A 100 1.196 -4.043 -10.684 1.00 0.00 S ATOM 0 H CYS A 100 1.212 -5.401 -7.855 1.00 0.00 H new ATOM 0 HA CYS A 100 -1.238 -4.979 -9.308 1.00 0.00 H new ATOM 0 HB2 CYS A 100 1.408 -6.332 -9.975 1.00 0.00 H new ATOM 0 HB3 CYS A 100 0.104 -6.140 -11.130 1.00 0.00 H new ATOM 567 N ALA A 101 -1.041 -7.682 -7.803 1.00 0.00 N ATOM 568 CA ALA A 101 -1.614 -9.006 -7.585 1.00 0.00 C ATOM 569 C ALA A 101 -3.051 -9.088 -8.098 1.00 0.00 C ATOM 570 O ALA A 101 -3.553 -10.170 -8.399 1.00 0.00 O ATOM 571 CB ALA A 101 -1.561 -9.362 -6.107 1.00 0.00 C ATOM 0 H ALA A 101 -0.615 -7.266 -6.975 1.00 0.00 H new ATOM 0 HA ALA A 101 -1.019 -9.725 -8.149 1.00 0.00 H new ATOM 0 HB1 ALA A 101 -1.991 -10.352 -5.956 1.00 0.00 H new ATOM 0 HB2 ALA A 101 -0.525 -9.361 -5.769 1.00 0.00 H new ATOM 0 HB3 ALA A 101 -2.129 -8.628 -5.535 1.00 0.00 H new ATOM 577 N TYR A 102 -3.711 -7.937 -8.187 1.00 0.00 N ATOM 578 CA TYR A 102 -5.093 -7.879 -8.654 1.00 0.00 C ATOM 579 C TYR A 102 -5.179 -7.888 -10.181 1.00 0.00 C ATOM 580 O TYR A 102 -6.274 -7.837 -10.741 1.00 0.00 O ATOM 581 CB TYR A 102 -5.777 -6.624 -8.111 1.00 0.00 C ATOM 582 CG TYR A 102 -5.093 -5.338 -8.518 1.00 0.00 C ATOM 583 CD1 TYR A 102 -5.139 -4.891 -9.832 1.00 0.00 C ATOM 584 CD2 TYR A 102 -4.400 -4.573 -7.588 1.00 0.00 C ATOM 585 CE1 TYR A 102 -4.515 -3.717 -10.209 1.00 0.00 C ATOM 586 CE2 TYR A 102 -3.773 -3.397 -7.956 1.00 0.00 C ATOM 587 CZ TYR A 102 -3.833 -2.974 -9.268 1.00 0.00 C ATOM 588 OH TYR A 102 -3.209 -1.806 -9.638 1.00 0.00 O ATOM 0 H TYR A 102 -3.311 -7.031 -7.942 1.00 0.00 H new ATOM 0 HA TYR A 102 -5.602 -8.769 -8.283 1.00 0.00 H new ATOM 0 HB2 TYR A 102 -6.809 -6.603 -8.460 1.00 0.00 H new ATOM 0 HB3 TYR A 102 -5.810 -6.680 -7.023 1.00 0.00 H new ATOM 0 HD1 TYR A 102 -5.671 -5.471 -10.572 1.00 0.00 H new ATOM 0 HD2 TYR A 102 -4.350 -4.902 -6.561 1.00 0.00 H new ATOM 0 HE1 TYR A 102 -4.561 -3.383 -11.235 1.00 0.00 H new ATOM 0 HE2 TYR A 102 -3.239 -2.813 -7.221 1.00 0.00 H new ATOM 0 HH TYR A 102 -3.866 -1.195 -10.033 1.00 0.00 H new ATOM 598 N PHE A 103 -4.033 -7.934 -10.857 1.00 0.00 N ATOM 599 CA PHE A 103 -4.021 -7.928 -12.317 1.00 0.00 C ATOM 600 C PHE A 103 -3.794 -9.326 -12.892 1.00 0.00 C ATOM 601 O PHE A 103 -4.714 -9.929 -13.445 1.00 0.00 O ATOM 602 CB PHE A 103 -2.955 -6.964 -12.841 1.00 0.00 C ATOM 603 CG PHE A 103 -3.311 -6.350 -14.166 1.00 0.00 C ATOM 604 CD1 PHE A 103 -3.462 -7.142 -15.294 1.00 0.00 C ATOM 605 CD2 PHE A 103 -3.500 -4.981 -14.283 1.00 0.00 C ATOM 606 CE1 PHE A 103 -3.796 -6.581 -16.513 1.00 0.00 C ATOM 607 CE2 PHE A 103 -3.832 -4.415 -15.501 1.00 0.00 C ATOM 608 CZ PHE A 103 -3.981 -5.217 -16.616 1.00 0.00 C ATOM 0 H PHE A 103 -3.111 -7.975 -10.423 1.00 0.00 H new ATOM 0 HA PHE A 103 -5.003 -7.589 -12.647 1.00 0.00 H new ATOM 0 HB2 PHE A 103 -2.801 -6.170 -12.110 1.00 0.00 H new ATOM 0 HB3 PHE A 103 -2.009 -7.496 -12.937 1.00 0.00 H new ATOM 0 HD1 PHE A 103 -3.317 -8.210 -15.220 1.00 0.00 H new ATOM 0 HD2 PHE A 103 -3.387 -4.350 -13.414 1.00 0.00 H new ATOM 0 HE1 PHE A 103 -3.912 -7.209 -17.384 1.00 0.00 H new ATOM 0 HE2 PHE A 103 -3.975 -3.347 -15.580 1.00 0.00 H new ATOM 0 HZ PHE A 103 -4.242 -4.777 -17.567 1.00 0.00 H new ATOM 618 N CYS A 104 -2.568 -9.833 -12.781 1.00 0.00 N ATOM 619 CA CYS A 104 -2.244 -11.154 -13.317 1.00 0.00 C ATOM 620 C CYS A 104 -1.860 -12.123 -12.200 1.00 0.00 C ATOM 621 O CYS A 104 -0.888 -12.867 -12.324 1.00 0.00 O ATOM 622 CB CYS A 104 -1.083 -11.061 -14.317 1.00 0.00 C ATOM 623 SG CYS A 104 -0.934 -9.461 -15.181 1.00 0.00 S ATOM 0 H CYS A 104 -1.789 -9.355 -12.329 1.00 0.00 H new ATOM 0 HA CYS A 104 -3.134 -11.528 -13.823 1.00 0.00 H new ATOM 0 HB2 CYS A 104 -0.151 -11.259 -13.788 1.00 0.00 H new ATOM 0 HB3 CYS A 104 -1.200 -11.849 -15.061 1.00 0.00 H new ATOM 628 N GLU A 105 -2.615 -12.106 -11.107 1.00 0.00 N ATOM 629 CA GLU A 105 -2.323 -12.986 -9.979 1.00 0.00 C ATOM 630 C GLU A 105 -3.553 -13.775 -9.544 1.00 0.00 C ATOM 631 O GLU A 105 -4.586 -13.759 -10.212 1.00 0.00 O ATOM 632 CB GLU A 105 -1.777 -12.174 -8.804 1.00 0.00 C ATOM 633 CG GLU A 105 -0.440 -12.679 -8.286 1.00 0.00 C ATOM 634 CD GLU A 105 0.142 -11.790 -7.205 1.00 0.00 C ATOM 635 OE1 GLU A 105 -0.157 -12.027 -6.016 1.00 0.00 O ATOM 636 OE2 GLU A 105 0.896 -10.856 -7.548 1.00 0.00 O ATOM 0 H GLU A 105 -3.425 -11.500 -10.977 1.00 0.00 H new ATOM 0 HA GLU A 105 -1.569 -13.702 -10.306 1.00 0.00 H new ATOM 0 HB2 GLU A 105 -1.669 -11.134 -9.111 1.00 0.00 H new ATOM 0 HB3 GLU A 105 -2.503 -12.193 -7.991 1.00 0.00 H new ATOM 0 HG2 GLU A 105 -0.565 -13.688 -7.893 1.00 0.00 H new ATOM 0 HG3 GLU A 105 0.265 -12.745 -9.115 1.00 0.00 H new ATOM 643 N ASN A 106 -3.415 -14.473 -8.416 1.00 0.00 N ATOM 644 CA ASN A 106 -4.490 -15.296 -7.855 1.00 0.00 C ATOM 645 C ASN A 106 -5.869 -14.674 -8.078 1.00 0.00 C ATOM 646 O ASN A 106 -6.744 -15.291 -8.686 1.00 0.00 O ATOM 647 CB ASN A 106 -4.256 -15.513 -6.356 1.00 0.00 C ATOM 648 CG ASN A 106 -3.793 -14.252 -5.649 1.00 0.00 C ATOM 649 OD1 ASN A 106 -4.603 -13.496 -5.111 1.00 0.00 O ATOM 650 ND2 ASN A 106 -2.485 -14.017 -5.648 1.00 0.00 N ATOM 0 H ASN A 106 -2.556 -14.485 -7.865 1.00 0.00 H new ATOM 0 HA ASN A 106 -4.472 -16.254 -8.376 1.00 0.00 H new ATOM 0 HB2 ASN A 106 -5.179 -15.865 -5.895 1.00 0.00 H new ATOM 0 HB3 ASN A 106 -3.511 -16.297 -6.218 1.00 0.00 H new ATOM 0 HD21 ASN A 106 -2.117 -13.184 -5.189 1.00 0.00 H new ATOM 0 HD22 ASN A 106 -1.849 -14.670 -6.106 1.00 0.00 H new ATOM 657 N LYS A 107 -6.060 -13.456 -7.583 1.00 0.00 N ATOM 658 CA LYS A 107 -7.337 -12.767 -7.736 1.00 0.00 C ATOM 659 C LYS A 107 -7.428 -12.087 -9.098 1.00 0.00 C ATOM 660 O LYS A 107 -6.509 -11.383 -9.515 1.00 0.00 O ATOM 661 CB LYS A 107 -7.529 -11.740 -6.617 1.00 0.00 C ATOM 662 CG LYS A 107 -6.450 -10.670 -6.571 1.00 0.00 C ATOM 663 CD LYS A 107 -7.032 -9.310 -6.218 1.00 0.00 C ATOM 664 CE LYS A 107 -8.038 -8.847 -7.259 1.00 0.00 C ATOM 665 NZ LYS A 107 -9.441 -9.109 -6.833 1.00 0.00 N ATOM 0 H LYS A 107 -5.351 -12.927 -7.075 1.00 0.00 H new ATOM 0 HA LYS A 107 -8.132 -13.510 -7.670 1.00 0.00 H new ATOM 0 HB2 LYS A 107 -8.499 -11.259 -6.741 1.00 0.00 H new ATOM 0 HB3 LYS A 107 -7.552 -12.260 -5.660 1.00 0.00 H new ATOM 0 HG2 LYS A 107 -5.693 -10.945 -5.836 1.00 0.00 H new ATOM 0 HG3 LYS A 107 -5.950 -10.614 -7.538 1.00 0.00 H new ATOM 0 HD2 LYS A 107 -7.515 -9.362 -5.242 1.00 0.00 H new ATOM 0 HD3 LYS A 107 -6.228 -8.579 -6.137 1.00 0.00 H new ATOM 0 HE2 LYS A 107 -7.907 -7.780 -7.440 1.00 0.00 H new ATOM 0 HE3 LYS A 107 -7.844 -9.357 -8.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 107 -9.847 -9.865 -7.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 107 -9.452 -9.402 -5.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 107 -10.005 -8.243 -6.945 1.00 0.00 H new ATOM 679 N LEU A 108 -8.541 -12.308 -9.790 1.00 0.00 N ATOM 680 CA LEU A 108 -8.750 -11.721 -11.107 1.00 0.00 C ATOM 681 C LEU A 108 -10.165 -11.992 -11.605 1.00 0.00 C ATOM 682 O LEU A 108 -10.974 -12.601 -10.905 1.00 0.00 O ATOM 683 CB LEU A 108 -7.732 -12.282 -12.101 1.00 0.00 C ATOM 684 CG LEU A 108 -7.718 -13.808 -12.219 1.00 0.00 C ATOM 685 CD1 LEU A 108 -8.672 -14.268 -13.312 1.00 0.00 C ATOM 686 CD2 LEU A 108 -6.308 -14.310 -12.495 1.00 0.00 C ATOM 0 H LEU A 108 -9.311 -12.889 -9.460 1.00 0.00 H new ATOM 0 HA LEU A 108 -8.614 -10.643 -11.024 1.00 0.00 H new ATOM 0 HB2 LEU A 108 -7.935 -11.858 -13.084 1.00 0.00 H new ATOM 0 HB3 LEU A 108 -6.737 -11.946 -11.808 1.00 0.00 H new ATOM 0 HG LEU A 108 -8.053 -14.229 -11.271 1.00 0.00 H new ATOM 0 HD11 LEU A 108 -8.649 -15.356 -13.381 1.00 0.00 H new ATOM 0 HD12 LEU A 108 -9.684 -13.941 -13.073 1.00 0.00 H new ATOM 0 HD13 LEU A 108 -8.368 -13.837 -14.266 1.00 0.00 H new ATOM 0 HD21 LEU A 108 -6.318 -15.397 -12.576 1.00 0.00 H new ATOM 0 HD22 LEU A 108 -5.945 -13.880 -13.429 1.00 0.00 H new ATOM 0 HD23 LEU A 108 -5.650 -14.013 -11.679 1.00 0.00 H new ATOM 698 N ARG A 109 -10.459 -11.534 -12.817 1.00 0.00 N ATOM 699 CA ARG A 109 -11.777 -11.726 -13.407 1.00 0.00 C ATOM 700 C ARG A 109 -11.677 -11.899 -14.919 1.00 0.00 C ATOM 701 O ARG A 109 -11.644 -10.873 -15.630 1.00 0.00 O ATOM 702 CB ARG A 109 -12.684 -10.540 -13.073 1.00 0.00 C ATOM 703 CG ARG A 109 -13.942 -10.930 -12.316 1.00 0.00 C ATOM 704 CD ARG A 109 -15.148 -10.140 -12.796 1.00 0.00 C ATOM 705 NE ARG A 109 -15.095 -8.745 -12.367 1.00 0.00 N ATOM 706 CZ ARG A 109 -16.138 -7.917 -12.404 1.00 0.00 C ATOM 707 NH1 ARG A 109 -17.313 -8.341 -12.849 1.00 0.00 N ATOM 708 NH2 ARG A 109 -16.002 -6.664 -11.994 1.00 0.00 N ATOM 709 OXT ARG A 109 -11.634 -13.059 -15.380 1.00 0.00 O ATOM 0 H ARG A 109 -9.801 -11.027 -13.410 1.00 0.00 H new ATOM 0 HA ARG A 109 -12.209 -12.634 -12.986 1.00 0.00 H new ATOM 0 HB2 ARG A 109 -12.122 -9.819 -12.479 1.00 0.00 H new ATOM 0 HB3 ARG A 109 -12.968 -10.039 -13.998 1.00 0.00 H new ATOM 0 HG2 ARG A 109 -14.129 -11.996 -12.444 1.00 0.00 H new ATOM 0 HG3 ARG A 109 -13.794 -10.759 -11.250 1.00 0.00 H new ATOM 0 HD2 ARG A 109 -15.200 -10.183 -13.884 1.00 0.00 H new ATOM 0 HD3 ARG A 109 -16.059 -10.602 -12.415 1.00 0.00 H new ATOM 0 HE ARG A 109 -14.207 -8.383 -12.019 1.00 0.00 H new ATOM 0 HH11 ARG A 109 -17.421 -9.305 -13.165 1.00 0.00 H new ATOM 0 HH12 ARG A 109 -18.109 -7.703 -12.875 1.00 0.00 H new ATOM 0 HH21 ARG A 109 -15.100 -6.335 -11.651 1.00 0.00 H new ATOM 0 HH22 ARG A 109 -16.800 -6.029 -12.022 1.00 0.00 H new TER 723 ARG A 109