USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=8 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 65 SER OG : rot 180:sc= 0.0445 USER MOD Set 1.2: A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 GLN : amide:sc= -0.199 K(o=-0.2,f=-2.8!) USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 TYR OH : rot 118:sc= 1 USER MOD Single : A 81 HIS : no HD1:sc= -1.42 X(o=-1.4,f=-0.98) USER MOD Single : A 88 SER OG : rot 150:sc= -0.739 USER MOD Single : A 91 SER OG : rot 180:sc= 0 USER MOD Single : A 95 GLN : amide:sc= -0.147 K(o=-0.15,f=-2.1!) USER MOD Single : A 96 HIS : no HE2:sc= -6.98 K(o=-7,f=-8!) USER MOD Single : A 98 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 99 GLN : amide:sc= -1.86 K(o=-1.9,f=-8.1!) USER MOD Single : A 102 TYR OH : rot -119:sc= 0.0248 USER MOD Single : A 106 ASN : amide:sc= -2 K(o=-2,f=-2.8) USER MOD Single : A 107 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 64 4.774 18.679 -5.572 1.00 0.00 N ATOM 2 CA GLY A 64 4.726 18.114 -4.195 1.00 0.00 C ATOM 3 C GLY A 64 5.182 16.670 -4.143 1.00 0.00 C ATOM 4 O GLY A 64 6.323 16.385 -3.780 1.00 0.00 O ATOM 0 HA2 GLY A 64 5.355 18.714 -3.538 1.00 0.00 H new ATOM 0 HA3 GLY A 64 3.708 18.184 -3.813 1.00 0.00 H new ATOM 10 N SER A 65 4.288 15.755 -4.505 1.00 0.00 N ATOM 11 CA SER A 65 4.605 14.332 -4.498 1.00 0.00 C ATOM 12 C SER A 65 5.402 13.944 -5.741 1.00 0.00 C ATOM 13 O SER A 65 5.296 14.588 -6.784 1.00 0.00 O ATOM 14 CB SER A 65 3.322 13.503 -4.422 1.00 0.00 C ATOM 15 OG SER A 65 2.275 14.113 -5.158 1.00 0.00 O ATOM 0 H SER A 65 3.339 15.974 -4.807 1.00 0.00 H new ATOM 0 HA SER A 65 5.216 14.126 -3.619 1.00 0.00 H new ATOM 0 HB2 SER A 65 3.509 12.502 -4.811 1.00 0.00 H new ATOM 0 HB3 SER A 65 3.020 13.389 -3.381 1.00 0.00 H new ATOM 0 HG SER A 65 1.467 13.562 -5.095 1.00 0.00 H new ATOM 21 N PRO A 66 6.216 12.878 -5.645 1.00 0.00 N ATOM 22 CA PRO A 66 7.035 12.403 -6.766 1.00 0.00 C ATOM 23 C PRO A 66 6.188 11.898 -7.930 1.00 0.00 C ATOM 24 O PRO A 66 6.408 12.279 -9.081 1.00 0.00 O ATOM 25 CB PRO A 66 7.846 11.253 -6.159 1.00 0.00 C ATOM 26 CG PRO A 66 7.060 10.815 -4.972 1.00 0.00 C ATOM 27 CD PRO A 66 6.402 12.054 -4.438 1.00 0.00 C ATOM 0 HA PRO A 66 7.650 13.200 -7.184 1.00 0.00 H new ATOM 0 HB2 PRO A 66 7.971 10.438 -6.872 1.00 0.00 H new ATOM 0 HB3 PRO A 66 8.845 11.582 -5.872 1.00 0.00 H new ATOM 0 HG2 PRO A 66 6.318 10.066 -5.249 1.00 0.00 H new ATOM 0 HG3 PRO A 66 7.706 10.361 -4.221 1.00 0.00 H new ATOM 0 HD2 PRO A 66 5.452 11.829 -3.953 1.00 0.00 H new ATOM 0 HD3 PRO A 66 7.027 12.556 -3.699 1.00 0.00 H new ATOM 35 N TRP A 67 5.219 11.041 -7.626 1.00 0.00 N ATOM 36 CA TRP A 67 4.342 10.486 -8.650 1.00 0.00 C ATOM 37 C TRP A 67 2.939 11.074 -8.544 1.00 0.00 C ATOM 38 O TRP A 67 2.312 11.026 -7.486 1.00 0.00 O ATOM 39 CB TRP A 67 4.278 8.959 -8.534 1.00 0.00 C ATOM 40 CG TRP A 67 4.203 8.467 -7.120 1.00 0.00 C ATOM 41 CD1 TRP A 67 3.076 8.304 -6.367 1.00 0.00 C ATOM 42 CD2 TRP A 67 5.302 8.071 -6.290 1.00 0.00 C ATOM 43 NE1 TRP A 67 3.406 7.832 -5.119 1.00 0.00 N ATOM 44 CE2 TRP A 67 4.767 7.680 -5.048 1.00 0.00 C ATOM 45 CE3 TRP A 67 6.687 8.007 -6.477 1.00 0.00 C ATOM 46 CZ2 TRP A 67 5.567 7.233 -3.999 1.00 0.00 C ATOM 47 CZ3 TRP A 67 7.479 7.564 -5.435 1.00 0.00 C ATOM 48 CH2 TRP A 67 6.918 7.181 -4.211 1.00 0.00 C ATOM 0 H TRP A 67 5.021 10.716 -6.680 1.00 0.00 H new ATOM 0 HA TRP A 67 4.756 10.750 -9.623 1.00 0.00 H new ATOM 0 HB2 TRP A 67 3.408 8.598 -9.082 1.00 0.00 H new ATOM 0 HB3 TRP A 67 5.158 8.529 -9.013 1.00 0.00 H new ATOM 0 HD1 TRP A 67 2.072 8.515 -6.703 1.00 0.00 H new ATOM 0 HE1 TRP A 67 2.746 7.628 -4.368 1.00 0.00 H new ATOM 0 HE3 TRP A 67 7.129 8.298 -7.418 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 5.137 6.938 -3.053 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 8.550 7.512 -5.567 1.00 0.00 H new ATOM 0 HH2 TRP A 67 7.565 6.837 -3.417 1.00 0.00 H new ATOM 59 N SER A 68 2.453 11.632 -9.649 1.00 0.00 N ATOM 60 CA SER A 68 1.124 12.232 -9.684 1.00 0.00 C ATOM 61 C SER A 68 0.770 12.684 -11.098 1.00 0.00 C ATOM 62 O SER A 68 -0.173 12.177 -11.706 1.00 0.00 O ATOM 63 CB SER A 68 1.052 13.418 -8.719 1.00 0.00 C ATOM 64 OG SER A 68 -0.003 13.256 -7.789 1.00 0.00 O ATOM 0 H SER A 68 2.960 11.681 -10.532 1.00 0.00 H new ATOM 0 HA SER A 68 0.401 11.478 -9.373 1.00 0.00 H new ATOM 0 HB2 SER A 68 1.998 13.515 -8.187 1.00 0.00 H new ATOM 0 HB3 SER A 68 0.906 14.340 -9.282 1.00 0.00 H new ATOM 0 HG SER A 68 -0.026 14.026 -7.183 1.00 0.00 H new ATOM 70 N LEU A 69 1.535 13.639 -11.616 1.00 0.00 N ATOM 71 CA LEU A 69 1.304 14.161 -12.959 1.00 0.00 C ATOM 72 C LEU A 69 2.364 13.654 -13.937 1.00 0.00 C ATOM 73 O LEU A 69 2.187 13.737 -15.152 1.00 0.00 O ATOM 74 CB LEU A 69 1.297 15.691 -12.942 1.00 0.00 C ATOM 75 CG LEU A 69 2.596 16.343 -12.460 1.00 0.00 C ATOM 76 CD1 LEU A 69 3.536 16.588 -13.631 1.00 0.00 C ATOM 77 CD2 LEU A 69 2.299 17.646 -11.733 1.00 0.00 C ATOM 0 H LEU A 69 2.321 14.068 -11.127 1.00 0.00 H new ATOM 0 HA LEU A 69 0.330 13.804 -13.294 1.00 0.00 H new ATOM 0 HB2 LEU A 69 1.081 16.049 -13.949 1.00 0.00 H new ATOM 0 HB3 LEU A 69 0.481 16.028 -12.303 1.00 0.00 H new ATOM 0 HG LEU A 69 3.085 15.663 -11.763 1.00 0.00 H new ATOM 0 HD11 LEU A 69 4.454 17.052 -13.270 1.00 0.00 H new ATOM 0 HD12 LEU A 69 3.774 15.639 -14.112 1.00 0.00 H new ATOM 0 HD13 LEU A 69 3.055 17.249 -14.352 1.00 0.00 H new ATOM 0 HD21 LEU A 69 3.233 18.096 -11.397 1.00 0.00 H new ATOM 0 HD22 LEU A 69 1.788 18.332 -12.409 1.00 0.00 H new ATOM 0 HD23 LEU A 69 1.663 17.445 -10.871 1.00 0.00 H new ATOM 89 N SER A 70 3.464 13.131 -13.402 1.00 0.00 N ATOM 90 CA SER A 70 4.547 12.614 -14.233 1.00 0.00 C ATOM 91 C SER A 70 4.050 11.504 -15.155 1.00 0.00 C ATOM 92 O SER A 70 4.430 11.439 -16.324 1.00 0.00 O ATOM 93 CB SER A 70 5.684 12.091 -13.354 1.00 0.00 C ATOM 94 OG SER A 70 6.887 11.969 -14.093 1.00 0.00 O ATOM 0 H SER A 70 3.629 13.054 -12.398 1.00 0.00 H new ATOM 0 HA SER A 70 4.918 13.432 -14.851 1.00 0.00 H new ATOM 0 HB2 SER A 70 5.838 12.767 -12.513 1.00 0.00 H new ATOM 0 HB3 SER A 70 5.409 11.122 -12.938 1.00 0.00 H new ATOM 0 HG SER A 70 7.598 11.634 -13.508 1.00 0.00 H new ATOM 100 N CYS A 71 3.200 10.631 -14.623 1.00 0.00 N ATOM 101 CA CYS A 71 2.656 9.523 -15.401 1.00 0.00 C ATOM 102 C CYS A 71 1.181 9.754 -15.722 1.00 0.00 C ATOM 103 O CYS A 71 0.533 10.613 -15.124 1.00 0.00 O ATOM 104 CB CYS A 71 2.824 8.206 -14.641 1.00 0.00 C ATOM 105 SG CYS A 71 2.853 6.728 -15.709 1.00 0.00 S ATOM 0 H CYS A 71 2.873 10.669 -13.657 1.00 0.00 H new ATOM 0 HA CYS A 71 3.209 9.466 -16.339 1.00 0.00 H new ATOM 0 HB2 CYS A 71 3.750 8.245 -14.068 1.00 0.00 H new ATOM 0 HB3 CYS A 71 2.010 8.107 -13.923 1.00 0.00 H new ATOM 110 N ARG A 72 0.660 8.979 -16.669 1.00 0.00 N ATOM 111 CA ARG A 72 -0.737 9.095 -17.072 1.00 0.00 C ATOM 112 C ARG A 72 -1.670 8.848 -15.891 1.00 0.00 C ATOM 113 O ARG A 72 -1.221 8.521 -14.792 1.00 0.00 O ATOM 114 CB ARG A 72 -1.051 8.107 -18.196 1.00 0.00 C ATOM 115 CG ARG A 72 -0.332 8.417 -19.499 1.00 0.00 C ATOM 116 CD ARG A 72 1.050 7.784 -19.536 1.00 0.00 C ATOM 117 NE ARG A 72 1.517 7.569 -20.903 1.00 0.00 N ATOM 118 CZ ARG A 72 2.791 7.373 -21.229 1.00 0.00 C ATOM 119 NH1 ARG A 72 3.729 7.365 -20.290 1.00 0.00 N ATOM 120 NH2 ARG A 72 3.130 7.184 -22.497 1.00 0.00 N ATOM 0 H ARG A 72 1.185 8.264 -17.172 1.00 0.00 H new ATOM 0 HA ARG A 72 -0.898 10.111 -17.433 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -0.780 7.102 -17.871 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -2.126 8.104 -18.376 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -0.924 8.051 -20.338 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -0.242 9.497 -19.619 1.00 0.00 H new ATOM 0 HD2 ARG A 72 1.756 8.425 -19.008 1.00 0.00 H new ATOM 0 HD3 ARG A 72 1.027 6.831 -19.007 1.00 0.00 H new ATOM 0 HE ARG A 72 0.825 7.569 -21.652 1.00 0.00 H new ATOM 0 HH11 ARG A 72 3.474 7.510 -19.313 1.00 0.00 H new ATOM 0 HH12 ARG A 72 4.705 7.214 -20.545 1.00 0.00 H new ATOM 0 HH21 ARG A 72 2.413 7.189 -23.223 1.00 0.00 H new ATOM 0 HH22 ARG A 72 4.107 7.034 -22.747 1.00 0.00 H new ATOM 134 N LYS A 73 -2.968 9.006 -16.125 1.00 0.00 N ATOM 135 CA LYS A 73 -3.965 8.800 -15.080 1.00 0.00 C ATOM 136 C LYS A 73 -4.521 7.376 -15.109 1.00 0.00 C ATOM 137 O LYS A 73 -5.477 7.063 -14.399 1.00 0.00 O ATOM 138 CB LYS A 73 -5.108 9.805 -15.236 1.00 0.00 C ATOM 139 CG LYS A 73 -4.715 11.231 -14.887 1.00 0.00 C ATOM 140 CD LYS A 73 -5.320 11.669 -13.562 1.00 0.00 C ATOM 141 CE LYS A 73 -4.683 10.939 -12.391 1.00 0.00 C ATOM 142 NZ LYS A 73 -5.573 10.916 -11.198 1.00 0.00 N ATOM 0 H LYS A 73 -3.355 9.276 -17.029 1.00 0.00 H new ATOM 0 HA LYS A 73 -3.474 8.953 -14.119 1.00 0.00 H new ATOM 0 HB2 LYS A 73 -5.467 9.777 -16.265 1.00 0.00 H new ATOM 0 HB3 LYS A 73 -5.939 9.500 -14.600 1.00 0.00 H new ATOM 0 HG2 LYS A 73 -3.629 11.308 -14.835 1.00 0.00 H new ATOM 0 HG3 LYS A 73 -5.044 11.904 -15.679 1.00 0.00 H new ATOM 0 HD2 LYS A 73 -5.187 12.744 -13.438 1.00 0.00 H new ATOM 0 HD3 LYS A 73 -6.393 11.479 -13.570 1.00 0.00 H new ATOM 0 HE2 LYS A 73 -4.446 9.917 -12.686 1.00 0.00 H new ATOM 0 HE3 LYS A 73 -3.741 11.422 -12.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 -5.101 10.409 -10.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 -5.779 11.891 -10.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 -6.462 10.432 -11.437 1.00 0.00 H new ATOM 156 N GLU A 74 -3.923 6.516 -15.931 1.00 0.00 N ATOM 157 CA GLU A 74 -4.372 5.132 -16.043 1.00 0.00 C ATOM 158 C GLU A 74 -4.283 4.419 -14.696 1.00 0.00 C ATOM 159 O GLU A 74 -3.209 4.319 -14.104 1.00 0.00 O ATOM 160 CB GLU A 74 -3.539 4.385 -17.088 1.00 0.00 C ATOM 161 CG GLU A 74 -4.264 4.182 -18.407 1.00 0.00 C ATOM 162 CD GLU A 74 -3.322 4.160 -19.595 1.00 0.00 C ATOM 163 OE1 GLU A 74 -2.158 3.743 -19.421 1.00 0.00 O ATOM 164 OE2 GLU A 74 -3.750 4.559 -20.699 1.00 0.00 O ATOM 0 H GLU A 74 -3.130 6.753 -16.527 1.00 0.00 H new ATOM 0 HA GLU A 74 -5.415 5.140 -16.360 1.00 0.00 H new ATOM 0 HB2 GLU A 74 -2.618 4.938 -17.270 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -3.253 3.413 -16.686 1.00 0.00 H new ATOM 0 HG2 GLU A 74 -4.819 3.245 -18.371 1.00 0.00 H new ATOM 0 HG3 GLU A 74 -4.994 4.980 -18.542 1.00 0.00 H new ATOM 171 N GLN A 75 -5.421 3.925 -14.220 1.00 0.00 N ATOM 172 CA GLN A 75 -5.475 3.221 -12.943 1.00 0.00 C ATOM 173 C GLN A 75 -4.650 1.936 -12.985 1.00 0.00 C ATOM 174 O GLN A 75 -4.304 1.378 -11.943 1.00 0.00 O ATOM 175 CB GLN A 75 -6.925 2.897 -12.576 1.00 0.00 C ATOM 176 CG GLN A 75 -7.197 2.940 -11.082 1.00 0.00 C ATOM 177 CD GLN A 75 -8.527 3.587 -10.749 1.00 0.00 C ATOM 178 OE1 GLN A 75 -9.269 4.001 -11.640 1.00 0.00 O ATOM 179 NE2 GLN A 75 -8.834 3.679 -9.461 1.00 0.00 N ATOM 0 H GLN A 75 -6.319 3.999 -14.699 1.00 0.00 H new ATOM 0 HA GLN A 75 -5.050 3.876 -12.182 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -7.585 3.605 -13.078 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -7.174 1.905 -12.954 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -7.181 1.925 -10.684 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -6.396 3.489 -10.586 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -8.189 3.322 -8.756 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -9.715 4.106 -9.176 1.00 0.00 H new ATOM 188 N GLY A 76 -4.337 1.469 -14.191 1.00 0.00 N ATOM 189 CA GLY A 76 -3.557 0.253 -14.335 1.00 0.00 C ATOM 190 C GLY A 76 -2.068 0.523 -14.446 1.00 0.00 C ATOM 191 O GLY A 76 -1.329 -0.275 -15.023 1.00 0.00 O ATOM 0 H GLY A 76 -4.609 1.911 -15.069 1.00 0.00 H new ATOM 0 HA2 GLY A 76 -3.742 -0.396 -13.479 1.00 0.00 H new ATOM 0 HA3 GLY A 76 -3.892 -0.286 -15.221 1.00 0.00 H new ATOM 195 N LYS A 77 -1.626 1.648 -13.893 1.00 0.00 N ATOM 196 CA LYS A 77 -0.215 2.016 -13.933 1.00 0.00 C ATOM 197 C LYS A 77 0.222 2.623 -12.605 1.00 0.00 C ATOM 198 O LYS A 77 -0.530 3.361 -11.970 1.00 0.00 O ATOM 199 CB LYS A 77 0.043 3.007 -15.071 1.00 0.00 C ATOM 200 CG LYS A 77 0.448 2.338 -16.377 1.00 0.00 C ATOM 201 CD LYS A 77 -0.509 2.687 -17.506 1.00 0.00 C ATOM 202 CE LYS A 77 -0.297 1.792 -18.716 1.00 0.00 C ATOM 203 NZ LYS A 77 -1.365 0.761 -18.840 1.00 0.00 N ATOM 0 H LYS A 77 -2.224 2.320 -13.412 1.00 0.00 H new ATOM 0 HA LYS A 77 0.368 1.112 -14.110 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -0.857 3.598 -15.239 1.00 0.00 H new ATOM 0 HB3 LYS A 77 0.828 3.700 -14.768 1.00 0.00 H new ATOM 0 HG2 LYS A 77 1.458 2.647 -16.647 1.00 0.00 H new ATOM 0 HG3 LYS A 77 0.471 1.257 -16.240 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -1.537 2.589 -17.156 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -0.368 3.729 -17.794 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -0.275 2.402 -19.619 1.00 0.00 H new ATOM 0 HE3 LYS A 77 0.673 1.302 -18.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 -1.183 0.172 -19.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -1.370 0.162 -17.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -2.289 1.228 -18.939 1.00 0.00 H new ATOM 217 N PHE A 78 1.444 2.306 -12.188 1.00 0.00 N ATOM 218 CA PHE A 78 1.979 2.820 -10.933 1.00 0.00 C ATOM 219 C PHE A 78 3.389 3.369 -11.122 1.00 0.00 C ATOM 220 O PHE A 78 3.990 3.214 -12.185 1.00 0.00 O ATOM 221 CB PHE A 78 1.981 1.722 -9.867 1.00 0.00 C ATOM 222 CG PHE A 78 2.967 0.618 -10.136 1.00 0.00 C ATOM 223 CD1 PHE A 78 4.297 0.757 -9.777 1.00 0.00 C ATOM 224 CD2 PHE A 78 2.560 -0.557 -10.748 1.00 0.00 C ATOM 225 CE1 PHE A 78 5.204 -0.256 -10.020 1.00 0.00 C ATOM 226 CE2 PHE A 78 3.464 -1.573 -10.994 1.00 0.00 C ATOM 227 CZ PHE A 78 4.787 -1.423 -10.630 1.00 0.00 C ATOM 0 H PHE A 78 2.081 1.696 -12.700 1.00 0.00 H new ATOM 0 HA PHE A 78 1.337 3.636 -10.602 1.00 0.00 H new ATOM 0 HB2 PHE A 78 2.205 2.169 -8.898 1.00 0.00 H new ATOM 0 HB3 PHE A 78 0.981 1.294 -9.797 1.00 0.00 H new ATOM 0 HD1 PHE A 78 4.629 1.668 -9.301 1.00 0.00 H new ATOM 0 HD2 PHE A 78 1.526 -0.680 -11.035 1.00 0.00 H new ATOM 0 HE1 PHE A 78 6.238 -0.136 -9.733 1.00 0.00 H new ATOM 0 HE2 PHE A 78 3.135 -2.484 -11.471 1.00 0.00 H new ATOM 0 HZ PHE A 78 5.494 -2.216 -10.822 1.00 0.00 H new ATOM 237 N TYR A 79 3.912 4.008 -10.081 1.00 0.00 N ATOM 238 CA TYR A 79 5.253 4.578 -10.128 1.00 0.00 C ATOM 239 C TYR A 79 6.161 3.906 -9.104 1.00 0.00 C ATOM 240 O TYR A 79 5.883 3.930 -7.904 1.00 0.00 O ATOM 241 CB TYR A 79 5.203 6.084 -9.868 1.00 0.00 C ATOM 242 CG TYR A 79 6.505 6.794 -10.166 1.00 0.00 C ATOM 243 CD1 TYR A 79 7.640 6.554 -9.402 1.00 0.00 C ATOM 244 CD2 TYR A 79 6.599 7.704 -11.212 1.00 0.00 C ATOM 245 CE1 TYR A 79 8.831 7.201 -9.670 1.00 0.00 C ATOM 246 CE2 TYR A 79 7.788 8.355 -11.486 1.00 0.00 C ATOM 247 CZ TYR A 79 8.899 8.100 -10.713 1.00 0.00 C ATOM 248 OH TYR A 79 10.084 8.747 -10.981 1.00 0.00 O ATOM 0 H TYR A 79 3.427 4.144 -9.194 1.00 0.00 H new ATOM 0 HA TYR A 79 5.660 4.403 -11.124 1.00 0.00 H new ATOM 0 HB2 TYR A 79 4.412 6.523 -10.476 1.00 0.00 H new ATOM 0 HB3 TYR A 79 4.936 6.255 -8.825 1.00 0.00 H new ATOM 0 HD1 TYR A 79 7.591 5.850 -8.585 1.00 0.00 H new ATOM 0 HD2 TYR A 79 5.730 7.906 -11.821 1.00 0.00 H new ATOM 0 HE1 TYR A 79 9.704 7.004 -9.066 1.00 0.00 H new ATOM 0 HE2 TYR A 79 7.845 9.060 -12.302 1.00 0.00 H new ATOM 0 HH TYR A 79 10.393 8.505 -11.879 1.00 0.00 H new ATOM 258 N ASP A 80 7.248 3.311 -9.581 1.00 0.00 N ATOM 259 CA ASP A 80 8.195 2.636 -8.702 1.00 0.00 C ATOM 260 C ASP A 80 9.323 3.583 -8.298 1.00 0.00 C ATOM 261 O ASP A 80 10.048 4.100 -9.147 1.00 0.00 O ATOM 262 CB ASP A 80 8.764 1.393 -9.388 1.00 0.00 C ATOM 263 CG ASP A 80 9.492 0.480 -8.420 1.00 0.00 C ATOM 264 OD1 ASP A 80 9.327 0.660 -7.195 1.00 0.00 O ATOM 265 OD2 ASP A 80 10.226 -0.416 -8.888 1.00 0.00 O ATOM 0 H ASP A 80 7.495 3.282 -10.570 1.00 0.00 H new ATOM 0 HA ASP A 80 7.667 2.326 -7.800 1.00 0.00 H new ATOM 0 HB2 ASP A 80 7.954 0.841 -9.864 1.00 0.00 H new ATOM 0 HB3 ASP A 80 9.449 1.699 -10.179 1.00 0.00 H new ATOM 270 N HIS A 81 9.455 3.813 -6.995 1.00 0.00 N ATOM 271 CA HIS A 81 10.483 4.708 -6.472 1.00 0.00 C ATOM 272 C HIS A 81 11.885 4.143 -6.695 1.00 0.00 C ATOM 273 O HIS A 81 12.774 4.845 -7.177 1.00 0.00 O ATOM 274 CB HIS A 81 10.256 4.961 -4.980 1.00 0.00 C ATOM 275 CG HIS A 81 10.375 3.730 -4.135 1.00 0.00 C ATOM 276 ND1 HIS A 81 11.405 3.530 -3.239 1.00 0.00 N ATOM 277 CD2 HIS A 81 9.588 2.633 -4.053 1.00 0.00 C ATOM 278 CE1 HIS A 81 11.245 2.361 -2.643 1.00 0.00 C ATOM 279 NE2 HIS A 81 10.150 1.798 -3.118 1.00 0.00 N ATOM 0 H HIS A 81 8.862 3.391 -6.280 1.00 0.00 H new ATOM 0 HA HIS A 81 10.408 5.650 -7.015 1.00 0.00 H new ATOM 0 HB2 HIS A 81 10.977 5.701 -4.632 1.00 0.00 H new ATOM 0 HB3 HIS A 81 9.265 5.392 -4.840 1.00 0.00 H new ATOM 0 HD2 HIS A 81 8.686 2.448 -4.617 1.00 0.00 H new ATOM 0 HE1 HIS A 81 11.899 1.939 -1.895 1.00 0.00 H new ATOM 0 HE2 HIS A 81 9.781 0.890 -2.836 1.00 0.00 H new ATOM 288 N LEU A 82 12.081 2.879 -6.336 1.00 0.00 N ATOM 289 CA LEU A 82 13.381 2.232 -6.496 1.00 0.00 C ATOM 290 C LEU A 82 13.849 2.279 -7.948 1.00 0.00 C ATOM 291 O LEU A 82 15.042 2.163 -8.228 1.00 0.00 O ATOM 292 CB LEU A 82 13.317 0.782 -6.014 1.00 0.00 C ATOM 293 CG LEU A 82 12.284 -0.094 -6.728 1.00 0.00 C ATOM 294 CD1 LEU A 82 12.966 -1.237 -7.463 1.00 0.00 C ATOM 295 CD2 LEU A 82 11.260 -0.631 -5.738 1.00 0.00 C ATOM 0 H LEU A 82 11.359 2.282 -5.933 1.00 0.00 H new ATOM 0 HA LEU A 82 14.102 2.779 -5.889 1.00 0.00 H new ATOM 0 HB2 LEU A 82 14.301 0.330 -6.138 1.00 0.00 H new ATOM 0 HB3 LEU A 82 13.097 0.780 -4.946 1.00 0.00 H new ATOM 0 HG LEU A 82 11.763 0.522 -7.461 1.00 0.00 H new ATOM 0 HD11 LEU A 82 12.214 -1.847 -7.964 1.00 0.00 H new ATOM 0 HD12 LEU A 82 13.657 -0.833 -8.203 1.00 0.00 H new ATOM 0 HD13 LEU A 82 13.516 -1.851 -6.750 1.00 0.00 H new ATOM 0 HD21 LEU A 82 10.535 -1.251 -6.265 1.00 0.00 H new ATOM 0 HD22 LEU A 82 11.766 -1.229 -4.980 1.00 0.00 H new ATOM 0 HD23 LEU A 82 10.745 0.202 -5.259 1.00 0.00 H new ATOM 307 N LEU A 83 12.905 2.448 -8.870 1.00 0.00 N ATOM 308 CA LEU A 83 13.229 2.510 -10.291 1.00 0.00 C ATOM 309 C LEU A 83 13.132 3.939 -10.814 1.00 0.00 C ATOM 310 O LEU A 83 13.744 4.282 -11.826 1.00 0.00 O ATOM 311 CB LEU A 83 12.285 1.609 -11.087 1.00 0.00 C ATOM 312 CG LEU A 83 12.501 0.107 -10.894 1.00 0.00 C ATOM 313 CD1 LEU A 83 11.623 -0.686 -11.849 1.00 0.00 C ATOM 314 CD2 LEU A 83 13.966 -0.251 -11.092 1.00 0.00 C ATOM 0 H LEU A 83 11.912 2.544 -8.659 1.00 0.00 H new ATOM 0 HA LEU A 83 14.255 2.163 -10.416 1.00 0.00 H new ATOM 0 HB2 LEU A 83 11.259 1.851 -10.811 1.00 0.00 H new ATOM 0 HB3 LEU A 83 12.393 1.842 -12.146 1.00 0.00 H new ATOM 0 HG LEU A 83 12.219 -0.153 -9.874 1.00 0.00 H new ATOM 0 HD11 LEU A 83 11.791 -1.752 -11.697 1.00 0.00 H new ATOM 0 HD12 LEU A 83 10.575 -0.453 -11.659 1.00 0.00 H new ATOM 0 HD13 LEU A 83 11.873 -0.422 -12.877 1.00 0.00 H new ATOM 0 HD21 LEU A 83 14.101 -1.323 -10.951 1.00 0.00 H new ATOM 0 HD22 LEU A 83 14.275 0.024 -12.101 1.00 0.00 H new ATOM 0 HD23 LEU A 83 14.574 0.290 -10.367 1.00 0.00 H new ATOM 326 N ARG A 84 12.353 4.765 -10.123 1.00 0.00 N ATOM 327 CA ARG A 84 12.165 6.158 -10.518 1.00 0.00 C ATOM 328 C ARG A 84 11.415 6.253 -11.844 1.00 0.00 C ATOM 329 O ARG A 84 11.419 7.299 -12.495 1.00 0.00 O ATOM 330 CB ARG A 84 13.515 6.874 -10.625 1.00 0.00 C ATOM 331 CG ARG A 84 13.932 7.579 -9.345 1.00 0.00 C ATOM 332 CD ARG A 84 13.674 9.075 -9.420 1.00 0.00 C ATOM 333 NE ARG A 84 13.701 9.701 -8.100 1.00 0.00 N ATOM 334 CZ ARG A 84 13.864 11.008 -7.902 1.00 0.00 C ATOM 335 NH1 ARG A 84 14.013 11.828 -8.934 1.00 0.00 N ATOM 336 NH2 ARG A 84 13.877 11.492 -6.667 1.00 0.00 N ATOM 0 H ARG A 84 11.840 4.494 -9.284 1.00 0.00 H new ATOM 0 HA ARG A 84 11.568 6.647 -9.748 1.00 0.00 H new ATOM 0 HB2 ARG A 84 14.281 6.148 -10.897 1.00 0.00 H new ATOM 0 HB3 ARG A 84 13.467 7.604 -11.433 1.00 0.00 H new ATOM 0 HG2 ARG A 84 13.385 7.157 -8.502 1.00 0.00 H new ATOM 0 HG3 ARG A 84 14.991 7.401 -9.159 1.00 0.00 H new ATOM 0 HD2 ARG A 84 14.425 9.541 -10.058 1.00 0.00 H new ATOM 0 HD3 ARG A 84 12.705 9.253 -9.886 1.00 0.00 H new ATOM 0 HE ARG A 84 13.588 9.102 -7.282 1.00 0.00 H new ATOM 0 HH11 ARG A 84 14.003 11.458 -9.885 1.00 0.00 H new ATOM 0 HH12 ARG A 84 14.137 12.828 -8.777 1.00 0.00 H new ATOM 0 HH21 ARG A 84 13.762 10.864 -5.872 1.00 0.00 H new ATOM 0 HH22 ARG A 84 14.002 12.493 -6.513 1.00 0.00 H new ATOM 350 N ASP A 85 10.768 5.159 -12.239 1.00 0.00 N ATOM 351 CA ASP A 85 10.011 5.124 -13.484 1.00 0.00 C ATOM 352 C ASP A 85 8.557 4.742 -13.221 1.00 0.00 C ATOM 353 O ASP A 85 8.181 4.438 -12.088 1.00 0.00 O ATOM 354 CB ASP A 85 10.643 4.133 -14.464 1.00 0.00 C ATOM 355 CG ASP A 85 10.942 4.762 -15.810 1.00 0.00 C ATOM 356 OD1 ASP A 85 11.164 5.991 -15.856 1.00 0.00 O ATOM 357 OD2 ASP A 85 10.958 4.027 -16.820 1.00 0.00 O ATOM 0 H ASP A 85 10.754 4.285 -11.713 1.00 0.00 H new ATOM 0 HA ASP A 85 10.034 6.121 -13.924 1.00 0.00 H new ATOM 0 HB2 ASP A 85 11.566 3.742 -14.036 1.00 0.00 H new ATOM 0 HB3 ASP A 85 9.972 3.286 -14.603 1.00 0.00 H new ATOM 362 N CYS A 86 7.745 4.758 -14.270 1.00 0.00 N ATOM 363 CA CYS A 86 6.335 4.410 -14.150 1.00 0.00 C ATOM 364 C CYS A 86 6.081 3.009 -14.694 1.00 0.00 C ATOM 365 O CYS A 86 5.978 2.809 -15.904 1.00 0.00 O ATOM 366 CB CYS A 86 5.469 5.430 -14.892 1.00 0.00 C ATOM 367 SG CYS A 86 3.687 5.295 -14.539 1.00 0.00 S ATOM 0 H CYS A 86 8.039 5.008 -15.214 1.00 0.00 H new ATOM 0 HA CYS A 86 6.067 4.426 -13.094 1.00 0.00 H new ATOM 0 HB2 CYS A 86 5.805 6.433 -14.630 1.00 0.00 H new ATOM 0 HB3 CYS A 86 5.626 5.311 -15.964 1.00 0.00 H new ATOM 372 N ILE A 87 5.996 2.040 -13.789 1.00 0.00 N ATOM 373 CA ILE A 87 5.770 0.652 -14.169 1.00 0.00 C ATOM 374 C ILE A 87 4.297 0.272 -14.041 1.00 0.00 C ATOM 375 O ILE A 87 3.649 0.576 -13.040 1.00 0.00 O ATOM 376 CB ILE A 87 6.617 -0.303 -13.304 1.00 0.00 C ATOM 377 CG1 ILE A 87 8.088 0.115 -13.334 1.00 0.00 C ATOM 378 CG2 ILE A 87 6.463 -1.738 -13.784 1.00 0.00 C ATOM 379 CD1 ILE A 87 8.392 1.339 -12.498 1.00 0.00 C ATOM 0 H ILE A 87 6.081 2.192 -12.784 1.00 0.00 H new ATOM 0 HA ILE A 87 6.070 0.555 -15.212 1.00 0.00 H new ATOM 0 HB ILE A 87 6.260 -0.245 -12.276 1.00 0.00 H new ATOM 0 HG12 ILE A 87 8.699 -0.716 -12.981 1.00 0.00 H new ATOM 0 HG13 ILE A 87 8.380 0.310 -14.366 1.00 0.00 H new ATOM 0 HG21 ILE A 87 7.068 -2.397 -13.161 1.00 0.00 H new ATOM 0 HG22 ILE A 87 5.416 -2.034 -13.715 1.00 0.00 H new ATOM 0 HG23 ILE A 87 6.794 -1.813 -14.820 1.00 0.00 H new ATOM 0 HD11 ILE A 87 9.454 1.574 -12.569 1.00 0.00 H new ATOM 0 HD12 ILE A 87 7.808 2.184 -12.864 1.00 0.00 H new ATOM 0 HD13 ILE A 87 8.133 1.143 -11.458 1.00 0.00 H new ATOM 391 N SER A 88 3.778 -0.401 -15.064 1.00 0.00 N ATOM 392 CA SER A 88 2.386 -0.834 -15.074 1.00 0.00 C ATOM 393 C SER A 88 2.258 -2.239 -14.497 1.00 0.00 C ATOM 394 O SER A 88 3.259 -2.924 -14.291 1.00 0.00 O ATOM 395 CB SER A 88 1.826 -0.799 -16.497 1.00 0.00 C ATOM 396 OG SER A 88 2.362 0.290 -17.228 1.00 0.00 O ATOM 0 H SER A 88 4.304 -0.659 -15.899 1.00 0.00 H new ATOM 0 HA SER A 88 1.810 -0.148 -14.453 1.00 0.00 H new ATOM 0 HB2 SER A 88 2.060 -1.734 -17.007 1.00 0.00 H new ATOM 0 HB3 SER A 88 0.740 -0.718 -16.462 1.00 0.00 H new ATOM 0 HG SER A 88 2.405 0.056 -18.179 1.00 0.00 H new ATOM 402 N CYS A 89 1.025 -2.663 -14.236 1.00 0.00 N ATOM 403 CA CYS A 89 0.775 -3.991 -13.680 1.00 0.00 C ATOM 404 C CYS A 89 0.502 -5.003 -14.789 1.00 0.00 C ATOM 405 O CYS A 89 1.152 -6.045 -14.865 1.00 0.00 O ATOM 406 CB CYS A 89 -0.419 -3.951 -12.721 1.00 0.00 C ATOM 407 SG CYS A 89 -0.037 -3.307 -11.059 1.00 0.00 S ATOM 0 H CYS A 89 0.185 -2.109 -14.400 1.00 0.00 H new ATOM 0 HA CYS A 89 1.667 -4.299 -13.135 1.00 0.00 H new ATOM 0 HB2 CYS A 89 -1.203 -3.336 -13.163 1.00 0.00 H new ATOM 0 HB3 CYS A 89 -0.822 -4.959 -12.622 1.00 0.00 H new ATOM 412 N ALA A 90 -0.465 -4.689 -15.643 1.00 0.00 N ATOM 413 CA ALA A 90 -0.832 -5.570 -16.747 1.00 0.00 C ATOM 414 C ALA A 90 0.374 -5.904 -17.619 1.00 0.00 C ATOM 415 O ALA A 90 0.426 -6.966 -18.241 1.00 0.00 O ATOM 416 CB ALA A 90 -1.927 -4.929 -17.585 1.00 0.00 C ATOM 0 H ALA A 90 -1.011 -3.829 -15.592 1.00 0.00 H new ATOM 0 HA ALA A 90 -1.205 -6.503 -16.323 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -2.193 -5.595 -18.406 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -2.804 -4.751 -16.963 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -1.569 -3.981 -17.988 1.00 0.00 H new ATOM 422 N SER A 91 1.338 -4.992 -17.667 1.00 0.00 N ATOM 423 CA SER A 91 2.539 -5.192 -18.471 1.00 0.00 C ATOM 424 C SER A 91 3.563 -6.070 -17.751 1.00 0.00 C ATOM 425 O SER A 91 4.624 -6.368 -18.300 1.00 0.00 O ATOM 426 CB SER A 91 3.170 -3.842 -18.820 1.00 0.00 C ATOM 427 OG SER A 91 3.612 -3.819 -20.166 1.00 0.00 O ATOM 0 H SER A 91 1.312 -4.108 -17.160 1.00 0.00 H new ATOM 0 HA SER A 91 2.241 -5.705 -19.386 1.00 0.00 H new ATOM 0 HB2 SER A 91 2.444 -3.045 -18.659 1.00 0.00 H new ATOM 0 HB3 SER A 91 4.011 -3.647 -18.154 1.00 0.00 H new ATOM 0 HG SER A 91 4.010 -2.946 -20.365 1.00 0.00 H new ATOM 433 N ILE A 92 3.251 -6.480 -16.523 1.00 0.00 N ATOM 434 CA ILE A 92 4.162 -7.318 -15.751 1.00 0.00 C ATOM 435 C ILE A 92 3.462 -8.558 -15.200 1.00 0.00 C ATOM 436 O ILE A 92 3.889 -9.124 -14.194 1.00 0.00 O ATOM 437 CB ILE A 92 4.785 -6.536 -14.580 1.00 0.00 C ATOM 438 CG1 ILE A 92 3.711 -5.728 -13.852 1.00 0.00 C ATOM 439 CG2 ILE A 92 5.895 -5.625 -15.082 1.00 0.00 C ATOM 440 CD1 ILE A 92 4.252 -4.892 -12.713 1.00 0.00 C ATOM 0 H ILE A 92 2.380 -6.247 -16.045 1.00 0.00 H new ATOM 0 HA ILE A 92 4.948 -7.631 -16.438 1.00 0.00 H new ATOM 0 HB ILE A 92 5.218 -7.246 -13.876 1.00 0.00 H new ATOM 0 HG12 ILE A 92 3.213 -5.074 -14.567 1.00 0.00 H new ATOM 0 HG13 ILE A 92 2.955 -6.411 -13.464 1.00 0.00 H new ATOM 0 HG21 ILE A 92 6.325 -5.079 -14.242 1.00 0.00 H new ATOM 0 HG22 ILE A 92 6.670 -6.225 -15.560 1.00 0.00 H new ATOM 0 HG23 ILE A 92 5.487 -4.918 -15.804 1.00 0.00 H new ATOM 0 HD11 ILE A 92 3.435 -4.346 -12.242 1.00 0.00 H new ATOM 0 HD12 ILE A 92 4.725 -5.542 -11.977 1.00 0.00 H new ATOM 0 HD13 ILE A 92 4.987 -4.185 -13.098 1.00 0.00 H new ATOM 452 N CYS A 93 2.392 -8.983 -15.865 1.00 0.00 N ATOM 453 CA CYS A 93 1.650 -10.164 -15.432 1.00 0.00 C ATOM 454 C CYS A 93 2.558 -11.390 -15.384 1.00 0.00 C ATOM 455 O CYS A 93 3.095 -11.819 -16.404 1.00 0.00 O ATOM 456 CB CYS A 93 0.459 -10.421 -16.359 1.00 0.00 C ATOM 457 SG CYS A 93 -1.082 -9.614 -15.816 1.00 0.00 S ATOM 0 H CYS A 93 2.021 -8.531 -16.701 1.00 0.00 H new ATOM 0 HA CYS A 93 1.274 -9.976 -14.426 1.00 0.00 H new ATOM 0 HB2 CYS A 93 0.708 -10.071 -17.361 1.00 0.00 H new ATOM 0 HB3 CYS A 93 0.290 -11.496 -16.429 1.00 0.00 H new ATOM 462 N GLY A 94 2.729 -11.940 -14.186 1.00 0.00 N ATOM 463 CA GLY A 94 3.577 -13.105 -14.013 1.00 0.00 C ATOM 464 C GLY A 94 4.743 -12.828 -13.085 1.00 0.00 C ATOM 465 O GLY A 94 5.068 -13.641 -12.219 1.00 0.00 O ATOM 0 H GLY A 94 2.294 -11.598 -13.329 1.00 0.00 H new ATOM 0 HA2 GLY A 94 2.984 -13.928 -13.614 1.00 0.00 H new ATOM 0 HA3 GLY A 94 3.955 -13.425 -14.984 1.00 0.00 H new ATOM 469 N GLN A 95 5.371 -11.670 -13.265 1.00 0.00 N ATOM 470 CA GLN A 95 6.505 -11.271 -12.439 1.00 0.00 C ATOM 471 C GLN A 95 6.315 -9.845 -11.931 1.00 0.00 C ATOM 472 O GLN A 95 7.065 -8.939 -12.292 1.00 0.00 O ATOM 473 CB GLN A 95 7.805 -11.374 -13.238 1.00 0.00 C ATOM 474 CG GLN A 95 7.966 -12.695 -13.973 1.00 0.00 C ATOM 475 CD GLN A 95 8.703 -12.543 -15.288 1.00 0.00 C ATOM 476 OE1 GLN A 95 9.148 -11.451 -15.641 1.00 0.00 O ATOM 477 NE2 GLN A 95 8.836 -13.641 -16.022 1.00 0.00 N ATOM 0 H GLN A 95 5.112 -10.989 -13.979 1.00 0.00 H new ATOM 0 HA GLN A 95 6.564 -11.943 -11.583 1.00 0.00 H new ATOM 0 HB2 GLN A 95 7.843 -10.559 -13.961 1.00 0.00 H new ATOM 0 HB3 GLN A 95 8.649 -11.239 -12.561 1.00 0.00 H new ATOM 0 HG2 GLN A 95 8.505 -13.397 -13.337 1.00 0.00 H new ATOM 0 HG3 GLN A 95 6.982 -13.125 -14.160 1.00 0.00 H new ATOM 0 HE21 GLN A 95 8.451 -14.526 -15.691 1.00 0.00 H new ATOM 0 HE22 GLN A 95 9.323 -13.600 -16.917 1.00 0.00 H new ATOM 486 N HIS A 96 5.297 -9.653 -11.099 1.00 0.00 N ATOM 487 CA HIS A 96 4.995 -8.336 -10.549 1.00 0.00 C ATOM 488 C HIS A 96 4.780 -8.402 -9.040 1.00 0.00 C ATOM 489 O HIS A 96 4.505 -9.468 -8.488 1.00 0.00 O ATOM 490 CB HIS A 96 3.749 -7.768 -11.225 1.00 0.00 C ATOM 491 CG HIS A 96 2.563 -8.673 -11.139 1.00 0.00 C ATOM 492 ND1 HIS A 96 1.786 -9.002 -12.230 1.00 0.00 N ATOM 493 CD2 HIS A 96 2.020 -9.325 -10.085 1.00 0.00 C ATOM 494 CE1 HIS A 96 0.818 -9.815 -11.848 1.00 0.00 C ATOM 495 NE2 HIS A 96 0.938 -10.028 -10.552 1.00 0.00 N ATOM 0 H HIS A 96 4.667 -10.393 -10.790 1.00 0.00 H new ATOM 0 HA HIS A 96 5.847 -7.684 -10.741 1.00 0.00 H new ATOM 0 HB2 HIS A 96 3.500 -6.811 -10.767 1.00 0.00 H new ATOM 0 HB3 HIS A 96 3.971 -7.571 -12.274 1.00 0.00 H new ATOM 0 HD1 HIS A 96 1.936 -8.669 -13.183 1.00 0.00 H new ATOM 0 HD2 HIS A 96 2.373 -9.297 -9.065 1.00 0.00 H new ATOM 0 HE1 HIS A 96 0.057 -10.235 -12.489 1.00 0.00 H new ATOM 504 N PRO A 97 4.901 -7.254 -8.349 1.00 0.00 N ATOM 505 CA PRO A 97 4.715 -7.181 -6.896 1.00 0.00 C ATOM 506 C PRO A 97 3.308 -7.588 -6.468 1.00 0.00 C ATOM 507 O PRO A 97 2.486 -7.985 -7.294 1.00 0.00 O ATOM 508 CB PRO A 97 4.966 -5.703 -6.568 1.00 0.00 C ATOM 509 CG PRO A 97 4.783 -4.983 -7.859 1.00 0.00 C ATOM 510 CD PRO A 97 5.228 -5.939 -8.927 1.00 0.00 C ATOM 0 HA PRO A 97 5.383 -7.864 -6.371 1.00 0.00 H new ATOM 0 HB2 PRO A 97 4.267 -5.343 -5.813 1.00 0.00 H new ATOM 0 HB3 PRO A 97 5.970 -5.552 -6.171 1.00 0.00 H new ATOM 0 HG2 PRO A 97 3.742 -4.695 -8.002 1.00 0.00 H new ATOM 0 HG3 PRO A 97 5.374 -4.067 -7.883 1.00 0.00 H new ATOM 0 HD2 PRO A 97 4.702 -5.769 -9.866 1.00 0.00 H new ATOM 0 HD3 PRO A 97 6.293 -5.843 -9.136 1.00 0.00 H new ATOM 518 N LYS A 98 3.040 -7.490 -5.171 1.00 0.00 N ATOM 519 CA LYS A 98 1.737 -7.851 -4.622 1.00 0.00 C ATOM 520 C LYS A 98 0.637 -6.925 -5.141 1.00 0.00 C ATOM 521 O LYS A 98 -0.469 -7.372 -5.445 1.00 0.00 O ATOM 522 CB LYS A 98 1.779 -7.800 -3.093 1.00 0.00 C ATOM 523 CG LYS A 98 0.464 -8.182 -2.432 1.00 0.00 C ATOM 524 CD LYS A 98 0.245 -7.408 -1.141 1.00 0.00 C ATOM 525 CE LYS A 98 -0.054 -5.943 -1.415 1.00 0.00 C ATOM 526 NZ LYS A 98 -1.023 -5.382 -0.434 1.00 0.00 N ATOM 0 H LYS A 98 3.711 -7.162 -4.476 1.00 0.00 H new ATOM 0 HA LYS A 98 1.507 -8.866 -4.946 1.00 0.00 H new ATOM 0 HB2 LYS A 98 2.562 -8.470 -2.737 1.00 0.00 H new ATOM 0 HB3 LYS A 98 2.054 -6.793 -2.779 1.00 0.00 H new ATOM 0 HG2 LYS A 98 -0.360 -7.987 -3.119 1.00 0.00 H new ATOM 0 HG3 LYS A 98 0.458 -9.252 -2.222 1.00 0.00 H new ATOM 0 HD2 LYS A 98 -0.581 -7.851 -0.585 1.00 0.00 H new ATOM 0 HD3 LYS A 98 1.132 -7.488 -0.512 1.00 0.00 H new ATOM 0 HE2 LYS A 98 0.873 -5.370 -1.378 1.00 0.00 H new ATOM 0 HE3 LYS A 98 -0.455 -5.837 -2.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 98 -1.201 -4.381 -0.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 98 -1.916 -5.912 -0.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 98 -0.630 -5.460 0.526 1.00 0.00 H new ATOM 540 N GLN A 99 0.945 -5.634 -5.231 1.00 0.00 N ATOM 541 CA GLN A 99 -0.025 -4.647 -5.703 1.00 0.00 C ATOM 542 C GLN A 99 -0.602 -5.036 -7.062 1.00 0.00 C ATOM 543 O GLN A 99 -1.754 -4.730 -7.364 1.00 0.00 O ATOM 544 CB GLN A 99 0.612 -3.257 -5.782 1.00 0.00 C ATOM 545 CG GLN A 99 2.039 -3.259 -6.309 1.00 0.00 C ATOM 546 CD GLN A 99 3.037 -2.726 -5.298 1.00 0.00 C ATOM 547 OE1 GLN A 99 4.126 -3.274 -5.136 1.00 0.00 O ATOM 548 NE2 GLN A 99 2.669 -1.650 -4.612 1.00 0.00 N ATOM 0 H GLN A 99 1.856 -5.246 -4.984 1.00 0.00 H new ATOM 0 HA GLN A 99 -0.842 -4.621 -4.982 1.00 0.00 H new ATOM 0 HB2 GLN A 99 -0.001 -2.624 -6.424 1.00 0.00 H new ATOM 0 HB3 GLN A 99 0.603 -2.808 -4.789 1.00 0.00 H new ATOM 0 HG2 GLN A 99 2.318 -4.275 -6.588 1.00 0.00 H new ATOM 0 HG3 GLN A 99 2.088 -2.655 -7.215 1.00 0.00 H new ATOM 0 HE21 GLN A 99 1.756 -1.227 -4.778 1.00 0.00 H new ATOM 0 HE22 GLN A 99 3.300 -1.247 -3.919 1.00 0.00 H new ATOM 557 N CYS A 100 0.201 -5.714 -7.876 1.00 0.00 N ATOM 558 CA CYS A 100 -0.244 -6.142 -9.200 1.00 0.00 C ATOM 559 C CYS A 100 -0.793 -7.568 -9.161 1.00 0.00 C ATOM 560 O CYS A 100 -0.876 -8.237 -10.191 1.00 0.00 O ATOM 561 CB CYS A 100 0.911 -6.067 -10.202 1.00 0.00 C ATOM 562 SG CYS A 100 1.574 -4.390 -10.465 1.00 0.00 S ATOM 0 H CYS A 100 1.159 -5.978 -7.645 1.00 0.00 H new ATOM 0 HA CYS A 100 -1.041 -5.469 -9.516 1.00 0.00 H new ATOM 0 HB2 CYS A 100 1.718 -6.713 -9.856 1.00 0.00 H new ATOM 0 HB3 CYS A 100 0.572 -6.464 -11.159 1.00 0.00 H new ATOM 567 N ALA A 101 -1.165 -8.031 -7.969 1.00 0.00 N ATOM 568 CA ALA A 101 -1.700 -9.378 -7.806 1.00 0.00 C ATOM 569 C ALA A 101 -3.161 -9.459 -8.235 1.00 0.00 C ATOM 570 O ALA A 101 -3.646 -10.522 -8.622 1.00 0.00 O ATOM 571 CB ALA A 101 -1.547 -9.832 -6.362 1.00 0.00 C ATOM 0 H ALA A 101 -1.105 -7.493 -7.104 1.00 0.00 H new ATOM 0 HA ALA A 101 -1.129 -10.044 -8.453 1.00 0.00 H new ATOM 0 HB1 ALA A 101 -1.950 -10.839 -6.253 1.00 0.00 H new ATOM 0 HB2 ALA A 101 -0.491 -9.832 -6.091 1.00 0.00 H new ATOM 0 HB3 ALA A 101 -2.090 -9.151 -5.707 1.00 0.00 H new ATOM 577 N TYR A 102 -3.862 -8.331 -8.161 1.00 0.00 N ATOM 578 CA TYR A 102 -5.270 -8.281 -8.540 1.00 0.00 C ATOM 579 C TYR A 102 -5.456 -8.511 -10.039 1.00 0.00 C ATOM 580 O TYR A 102 -6.575 -8.725 -10.505 1.00 0.00 O ATOM 581 CB TYR A 102 -5.877 -6.933 -8.143 1.00 0.00 C ATOM 582 CG TYR A 102 -5.280 -5.757 -8.884 1.00 0.00 C ATOM 583 CD1 TYR A 102 -5.664 -5.465 -10.187 1.00 0.00 C ATOM 584 CD2 TYR A 102 -4.334 -4.939 -8.280 1.00 0.00 C ATOM 585 CE1 TYR A 102 -5.123 -4.391 -10.867 1.00 0.00 C ATOM 586 CE2 TYR A 102 -3.787 -3.863 -8.953 1.00 0.00 C ATOM 587 CZ TYR A 102 -4.185 -3.594 -10.247 1.00 0.00 C ATOM 588 OH TYR A 102 -3.643 -2.524 -10.920 1.00 0.00 O ATOM 0 H TYR A 102 -3.479 -7.441 -7.843 1.00 0.00 H new ATOM 0 HA TYR A 102 -5.784 -9.082 -8.008 1.00 0.00 H new ATOM 0 HB2 TYR A 102 -6.951 -6.960 -8.327 1.00 0.00 H new ATOM 0 HB3 TYR A 102 -5.740 -6.784 -7.072 1.00 0.00 H new ATOM 0 HD1 TYR A 102 -6.398 -6.088 -10.676 1.00 0.00 H new ATOM 0 HD2 TYR A 102 -4.021 -5.147 -7.268 1.00 0.00 H new ATOM 0 HE1 TYR A 102 -5.433 -4.177 -11.879 1.00 0.00 H new ATOM 0 HE2 TYR A 102 -3.052 -3.236 -8.469 1.00 0.00 H new ATOM 0 HH TYR A 102 -2.674 -2.647 -11.004 1.00 0.00 H new ATOM 598 N PHE A 103 -4.361 -8.461 -10.793 1.00 0.00 N ATOM 599 CA PHE A 103 -4.421 -8.659 -12.236 1.00 0.00 C ATOM 600 C PHE A 103 -4.143 -10.116 -12.601 1.00 0.00 C ATOM 601 O PHE A 103 -5.042 -10.839 -13.032 1.00 0.00 O ATOM 602 CB PHE A 103 -3.419 -7.740 -12.935 1.00 0.00 C ATOM 603 CG PHE A 103 -3.857 -7.308 -14.304 1.00 0.00 C ATOM 604 CD1 PHE A 103 -4.224 -8.245 -15.256 1.00 0.00 C ATOM 605 CD2 PHE A 103 -3.908 -5.965 -14.634 1.00 0.00 C ATOM 606 CE1 PHE A 103 -4.632 -7.848 -16.515 1.00 0.00 C ATOM 607 CE2 PHE A 103 -4.316 -5.561 -15.892 1.00 0.00 C ATOM 608 CZ PHE A 103 -4.678 -6.505 -16.834 1.00 0.00 C ATOM 0 H PHE A 103 -3.425 -8.286 -10.429 1.00 0.00 H new ATOM 0 HA PHE A 103 -5.428 -8.411 -12.572 1.00 0.00 H new ATOM 0 HB2 PHE A 103 -3.257 -6.856 -12.318 1.00 0.00 H new ATOM 0 HB3 PHE A 103 -2.461 -8.253 -13.014 1.00 0.00 H new ATOM 0 HD1 PHE A 103 -4.191 -9.296 -15.012 1.00 0.00 H new ATOM 0 HD2 PHE A 103 -3.626 -5.224 -13.901 1.00 0.00 H new ATOM 0 HE1 PHE A 103 -4.915 -8.588 -17.249 1.00 0.00 H new ATOM 0 HE2 PHE A 103 -4.352 -4.510 -16.138 1.00 0.00 H new ATOM 0 HZ PHE A 103 -4.996 -6.193 -17.818 1.00 0.00 H new ATOM 618 N CYS A 104 -2.896 -10.543 -12.422 1.00 0.00 N ATOM 619 CA CYS A 104 -2.506 -11.917 -12.728 1.00 0.00 C ATOM 620 C CYS A 104 -1.767 -12.543 -11.552 1.00 0.00 C ATOM 621 O CYS A 104 -0.548 -12.420 -11.437 1.00 0.00 O ATOM 622 CB CYS A 104 -1.617 -11.962 -13.974 1.00 0.00 C ATOM 623 SG CYS A 104 -2.336 -11.168 -15.449 1.00 0.00 S ATOM 0 H CYS A 104 -2.139 -9.959 -12.067 1.00 0.00 H new ATOM 0 HA CYS A 104 -3.415 -12.487 -12.919 1.00 0.00 H new ATOM 0 HB2 CYS A 104 -0.667 -11.479 -13.744 1.00 0.00 H new ATOM 0 HB3 CYS A 104 -1.396 -13.003 -14.209 1.00 0.00 H new ATOM 628 N GLU A 105 -2.510 -13.213 -10.677 1.00 0.00 N ATOM 629 CA GLU A 105 -1.916 -13.854 -9.509 1.00 0.00 C ATOM 630 C GLU A 105 -2.893 -14.832 -8.864 1.00 0.00 C ATOM 631 O GLU A 105 -3.969 -15.099 -9.401 1.00 0.00 O ATOM 632 CB GLU A 105 -1.480 -12.799 -8.490 1.00 0.00 C ATOM 633 CG GLU A 105 0.019 -12.773 -8.242 1.00 0.00 C ATOM 634 CD GLU A 105 0.386 -12.036 -6.969 1.00 0.00 C ATOM 635 OE1 GLU A 105 0.108 -12.569 -5.874 1.00 0.00 O ATOM 636 OE2 GLU A 105 0.950 -10.927 -7.067 1.00 0.00 O ATOM 0 H GLU A 105 -3.521 -13.326 -10.754 1.00 0.00 H new ATOM 0 HA GLU A 105 -1.041 -14.414 -9.839 1.00 0.00 H new ATOM 0 HB2 GLU A 105 -1.799 -11.817 -8.838 1.00 0.00 H new ATOM 0 HB3 GLU A 105 -1.992 -12.985 -7.546 1.00 0.00 H new ATOM 0 HG2 GLU A 105 0.392 -13.796 -8.186 1.00 0.00 H new ATOM 0 HG3 GLU A 105 0.516 -12.298 -9.088 1.00 0.00 H new ATOM 643 N ASN A 106 -2.507 -15.361 -7.706 1.00 0.00 N ATOM 644 CA ASN A 106 -3.337 -16.312 -6.972 1.00 0.00 C ATOM 645 C ASN A 106 -4.785 -15.834 -6.887 1.00 0.00 C ATOM 646 O ASN A 106 -5.715 -16.584 -7.185 1.00 0.00 O ATOM 647 CB ASN A 106 -2.776 -16.521 -5.565 1.00 0.00 C ATOM 648 CG ASN A 106 -2.469 -15.211 -4.865 1.00 0.00 C ATOM 649 OD1 ASN A 106 -3.317 -14.652 -4.170 1.00 0.00 O ATOM 650 ND2 ASN A 106 -1.251 -14.711 -5.048 1.00 0.00 N ATOM 0 H ASN A 106 -1.619 -15.145 -7.253 1.00 0.00 H new ATOM 0 HA ASN A 106 -3.322 -17.258 -7.513 1.00 0.00 H new ATOM 0 HB2 ASN A 106 -3.493 -17.088 -4.971 1.00 0.00 H new ATOM 0 HB3 ASN A 106 -1.867 -17.120 -5.624 1.00 0.00 H new ATOM 0 HD21 ASN A 106 -0.989 -13.831 -4.604 1.00 0.00 H new ATOM 0 HD22 ASN A 106 -0.578 -15.207 -5.632 1.00 0.00 H new ATOM 657 N LYS A 107 -4.968 -14.584 -6.475 1.00 0.00 N ATOM 658 CA LYS A 107 -6.301 -14.009 -6.349 1.00 0.00 C ATOM 659 C LYS A 107 -6.495 -12.860 -7.335 1.00 0.00 C ATOM 660 O LYS A 107 -5.578 -12.074 -7.575 1.00 0.00 O ATOM 661 CB LYS A 107 -6.530 -13.512 -4.921 1.00 0.00 C ATOM 662 CG LYS A 107 -5.544 -12.441 -4.486 1.00 0.00 C ATOM 663 CD LYS A 107 -6.246 -11.283 -3.795 1.00 0.00 C ATOM 664 CE LYS A 107 -6.871 -10.329 -4.801 1.00 0.00 C ATOM 665 NZ LYS A 107 -8.271 -9.977 -4.435 1.00 0.00 N ATOM 0 H LYS A 107 -4.210 -13.950 -6.223 1.00 0.00 H new ATOM 0 HA LYS A 107 -7.028 -14.788 -6.579 1.00 0.00 H new ATOM 0 HB2 LYS A 107 -7.543 -13.117 -4.840 1.00 0.00 H new ATOM 0 HB3 LYS A 107 -6.462 -14.357 -4.236 1.00 0.00 H new ATOM 0 HG2 LYS A 107 -4.807 -12.876 -3.811 1.00 0.00 H new ATOM 0 HG3 LYS A 107 -5.000 -12.071 -5.355 1.00 0.00 H new ATOM 0 HD2 LYS A 107 -7.018 -11.669 -3.130 1.00 0.00 H new ATOM 0 HD3 LYS A 107 -5.532 -10.742 -3.174 1.00 0.00 H new ATOM 0 HE2 LYS A 107 -6.272 -9.420 -4.861 1.00 0.00 H new ATOM 0 HE3 LYS A 107 -6.858 -10.785 -5.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 107 -8.662 -9.325 -5.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 107 -8.849 -10.841 -4.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 107 -8.281 -9.519 -3.502 1.00 0.00 H new ATOM 679 N LEU A 108 -7.692 -12.770 -7.902 1.00 0.00 N ATOM 680 CA LEU A 108 -8.007 -11.717 -8.861 1.00 0.00 C ATOM 681 C LEU A 108 -9.511 -11.485 -8.946 1.00 0.00 C ATOM 682 O LEU A 108 -9.976 -10.346 -8.935 1.00 0.00 O ATOM 683 CB LEU A 108 -7.457 -12.078 -10.243 1.00 0.00 C ATOM 684 CG LEU A 108 -7.734 -13.517 -10.692 1.00 0.00 C ATOM 685 CD1 LEU A 108 -8.785 -13.542 -11.791 1.00 0.00 C ATOM 686 CD2 LEU A 108 -6.451 -14.185 -11.163 1.00 0.00 C ATOM 0 H LEU A 108 -8.461 -13.413 -7.715 1.00 0.00 H new ATOM 0 HA LEU A 108 -7.537 -10.796 -8.517 1.00 0.00 H new ATOM 0 HB2 LEU A 108 -7.884 -11.395 -10.978 1.00 0.00 H new ATOM 0 HB3 LEU A 108 -6.379 -11.914 -10.243 1.00 0.00 H new ATOM 0 HG LEU A 108 -8.119 -14.075 -9.838 1.00 0.00 H new ATOM 0 HD11 LEU A 108 -8.968 -14.572 -12.096 1.00 0.00 H new ATOM 0 HD12 LEU A 108 -9.711 -13.104 -11.419 1.00 0.00 H new ATOM 0 HD13 LEU A 108 -8.430 -12.968 -12.647 1.00 0.00 H new ATOM 0 HD21 LEU A 108 -6.667 -15.206 -11.478 1.00 0.00 H new ATOM 0 HD22 LEU A 108 -6.037 -13.626 -12.002 1.00 0.00 H new ATOM 0 HD23 LEU A 108 -5.729 -14.202 -10.347 1.00 0.00 H new ATOM 698 N ARG A 109 -10.269 -12.575 -9.029 1.00 0.00 N ATOM 699 CA ARG A 109 -11.722 -12.491 -9.116 1.00 0.00 C ATOM 700 C ARG A 109 -12.374 -13.705 -8.462 1.00 0.00 C ATOM 701 O ARG A 109 -13.602 -13.871 -8.618 1.00 0.00 O ATOM 702 CB ARG A 109 -12.161 -12.383 -10.578 1.00 0.00 C ATOM 703 CG ARG A 109 -12.595 -10.983 -10.982 1.00 0.00 C ATOM 704 CD ARG A 109 -13.014 -10.926 -12.443 1.00 0.00 C ATOM 705 NE ARG A 109 -14.415 -10.545 -12.595 1.00 0.00 N ATOM 706 CZ ARG A 109 -14.940 -10.084 -13.729 1.00 0.00 C ATOM 707 NH1 ARG A 109 -14.183 -9.946 -14.811 1.00 0.00 N ATOM 708 NH2 ARG A 109 -16.225 -9.761 -13.781 1.00 0.00 N ATOM 709 OXT ARG A 109 -11.652 -14.481 -7.801 1.00 0.00 O ATOM 0 H ARG A 109 -9.900 -13.526 -9.038 1.00 0.00 H new ATOM 0 HA ARG A 109 -12.044 -11.597 -8.583 1.00 0.00 H new ATOM 0 HB2 ARG A 109 -11.338 -12.699 -11.220 1.00 0.00 H new ATOM 0 HB3 ARG A 109 -12.985 -13.074 -10.753 1.00 0.00 H new ATOM 0 HG2 ARG A 109 -13.425 -10.663 -10.352 1.00 0.00 H new ATOM 0 HG3 ARG A 109 -11.776 -10.284 -10.810 1.00 0.00 H new ATOM 0 HD2 ARG A 109 -12.384 -10.212 -12.973 1.00 0.00 H new ATOM 0 HD3 ARG A 109 -12.851 -11.899 -12.905 1.00 0.00 H new ATOM 0 HE ARG A 109 -15.028 -10.637 -11.785 1.00 0.00 H new ATOM 0 HH11 ARG A 109 -13.194 -10.194 -14.777 1.00 0.00 H new ATOM 0 HH12 ARG A 109 -14.590 -9.593 -15.677 1.00 0.00 H new ATOM 0 HH21 ARG A 109 -16.811 -9.866 -12.953 1.00 0.00 H new ATOM 0 HH22 ARG A 109 -16.627 -9.408 -14.649 1.00 0.00 H new TER 723 ARG A 109