USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 393 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 Single : A 6 THR OG1 : rot 180:sc= 0.0693 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN :FLIP amide:sc= -1.22 F(o=-2.5,f=-1.2) USER MOD Single : A 11 GLN :FLIP amide:sc= 0 F(o=-0.58,f=0) USER MOD Single : A 13 THR OG1 : rot -159:sc= 0.572 USER MOD Single : A 14 LYS NZ :NH3+ 152:sc= -0.149 (180deg=-0.948) USER MOD Single : A 21 THR OG1 : rot 170:sc= -0.105 USER MOD Single : A 24 GLN : amide:sc= -0.208 K(o=-0.21,f=-1.6!) USER MOD Single : A 25 LYS NZ :NH3+ -140:sc= -0.14 (180deg=-1.24!) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -156:sc= -2.22 (180deg=-2.7!) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 ASN :FLIP amide:sc= -1.41 F(o=-3.3!,f=-1.4) USER MOD Single : A 56 LYS NZ :NH3+ 158:sc= -0.13 (180deg=-0.847) USER MOD ----------------------------------------------------------------- ATOM 65 N CYS A 5 -8.413 10.096 0.412 1.00 0.00 N ATOM 66 CA CYS A 5 -7.399 9.938 1.495 1.00 0.00 C ATOM 67 C CYS A 5 -6.445 11.138 1.499 1.00 0.00 C ATOM 68 O CYS A 5 -6.273 11.797 0.492 1.00 0.00 O ATOM 69 CB CYS A 5 -6.613 8.651 1.257 1.00 0.00 C ATOM 70 SG CYS A 5 -7.544 7.206 0.684 1.00 0.00 S ATOM 0 HA CYS A 5 -7.902 9.888 2.461 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.833 8.862 0.526 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -6.113 8.383 2.188 1.00 0.00 H new ATOM 75 N THR A 6 -5.841 11.393 2.633 1.00 0.00 N ATOM 76 CA THR A 6 -4.904 12.554 2.730 1.00 0.00 C ATOM 77 C THR A 6 -3.445 12.085 2.755 1.00 0.00 C ATOM 78 O THR A 6 -2.659 12.453 1.905 1.00 0.00 O ATOM 79 CB THR A 6 -5.208 13.323 4.017 1.00 0.00 C ATOM 80 OG1 THR A 6 -5.705 12.337 4.919 1.00 0.00 O ATOM 81 CG2 THR A 6 -6.355 14.308 3.823 1.00 0.00 C ATOM 0 H THR A 6 -5.955 10.852 3.490 1.00 0.00 H new ATOM 0 HA THR A 6 -5.043 13.192 1.857 1.00 0.00 H new ATOM 0 HB THR A 6 -4.320 13.862 4.348 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.923 12.758 5.777 1.00 0.00 H new ATOM 0 HG21 THR A 6 -6.543 14.836 4.758 1.00 0.00 H new ATOM 0 HG22 THR A 6 -6.090 15.026 3.047 1.00 0.00 H new ATOM 0 HG23 THR A 6 -7.253 13.767 3.525 1.00 0.00 H new ATOM 89 N LYS A 7 -3.117 11.284 3.733 1.00 0.00 N ATOM 90 CA LYS A 7 -1.708 10.792 3.841 1.00 0.00 C ATOM 91 C LYS A 7 -1.173 10.375 2.438 1.00 0.00 C ATOM 92 O LYS A 7 -1.907 9.809 1.653 1.00 0.00 O ATOM 93 CB LYS A 7 -1.682 9.569 4.765 1.00 0.00 C ATOM 94 CG LYS A 7 -1.110 9.964 6.132 1.00 0.00 C ATOM 95 CD LYS A 7 -2.041 10.986 6.788 1.00 0.00 C ATOM 96 CE LYS A 7 -2.530 10.426 8.126 1.00 0.00 C ATOM 97 NZ LYS A 7 -3.486 11.372 8.768 1.00 0.00 N ATOM 0 H LYS A 7 -3.754 10.950 4.456 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.080 11.588 4.241 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.689 9.170 4.883 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.076 8.779 4.321 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.011 9.084 6.767 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.112 10.386 6.014 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.516 11.929 6.943 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.888 11.197 6.136 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.013 9.462 7.969 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.681 10.253 8.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.809 10.978 9.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.013 12.283 8.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.304 11.516 8.143 1.00 0.00 H new ATOM 111 N PRO A 8 0.103 10.661 2.143 1.00 0.00 N ATOM 112 CA PRO A 8 0.685 10.282 0.843 1.00 0.00 C ATOM 113 C PRO A 8 0.660 8.756 0.672 1.00 0.00 C ATOM 114 O PRO A 8 0.492 8.032 1.628 1.00 0.00 O ATOM 115 CB PRO A 8 2.133 10.786 0.883 1.00 0.00 C ATOM 116 CG PRO A 8 2.385 11.357 2.310 1.00 0.00 C ATOM 117 CD PRO A 8 1.035 11.367 3.047 1.00 0.00 C ATOM 0 HA PRO A 8 0.127 10.709 0.009 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.828 9.975 0.665 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.293 11.555 0.127 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.110 10.745 2.846 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.798 12.364 2.253 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.108 10.864 4.011 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.700 12.385 3.243 1.00 0.00 H new ATOM 125 N ASN A 9 0.835 8.308 -0.546 1.00 0.00 N ATOM 126 CA ASN A 9 0.819 6.830 -0.803 1.00 0.00 C ATOM 127 C ASN A 9 -0.525 6.233 -0.376 1.00 0.00 C ATOM 128 O ASN A 9 -1.351 5.920 -1.211 1.00 0.00 O ATOM 129 CB ASN A 9 1.955 6.161 -0.028 1.00 0.00 C ATOM 130 CG ASN A 9 3.244 6.971 -0.198 1.00 0.00 C ATOM 131 OD1 ASN A 9 3.650 7.724 0.785 1.00 0.00 O flip ATOM 132 ND2 ASN A 9 3.895 6.920 -1.225 1.00 0.00 N flip ATOM 0 H ASN A 9 0.987 8.893 -1.368 1.00 0.00 H new ATOM 0 HA ASN A 9 0.957 6.654 -1.870 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.695 6.090 1.028 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.104 5.143 -0.388 1.00 0.00 H new ATOM 0 HD21 ASN A 9 3.583 6.333 -1.998 1.00 0.00 H new ATOM 0 HD22 ASN A 9 4.753 7.465 -1.313 1.00 0.00 H new ATOM 139 N GLU A 10 -0.711 6.074 0.912 1.00 0.00 N ATOM 140 CA GLU A 10 -2.006 5.513 1.400 1.00 0.00 C ATOM 141 C GLU A 10 -3.159 6.148 0.624 1.00 0.00 C ATOM 142 O GLU A 10 -3.467 7.309 0.806 1.00 0.00 O ATOM 143 CB GLU A 10 -2.159 5.821 2.888 1.00 0.00 C ATOM 144 CG GLU A 10 -0.931 5.298 3.637 1.00 0.00 C ATOM 145 CD GLU A 10 -1.386 4.390 4.781 1.00 0.00 C ATOM 146 OE1 GLU A 10 -2.308 4.802 5.466 1.00 0.00 O ATOM 147 OE2 GLU A 10 -0.787 3.335 4.907 1.00 0.00 O ATOM 0 H GLU A 10 -0.031 6.305 1.637 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.020 4.434 1.248 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.263 6.895 3.041 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.064 5.354 3.277 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.283 4.747 2.956 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.347 6.131 4.029 1.00 0.00 H new ATOM 154 N GLN A 11 -3.768 5.368 -0.228 1.00 0.00 N ATOM 155 CA GLN A 11 -4.888 5.902 -1.049 1.00 0.00 C ATOM 156 C GLN A 11 -6.036 4.899 -1.076 1.00 0.00 C ATOM 157 O GLN A 11 -5.914 3.799 -0.579 1.00 0.00 O ATOM 158 CB GLN A 11 -4.393 6.147 -2.472 1.00 0.00 C ATOM 159 CG GLN A 11 -4.996 7.453 -2.989 1.00 0.00 C ATOM 160 CD GLN A 11 -4.727 7.579 -4.491 1.00 0.00 C ATOM 161 OE1 GLN A 11 -3.632 7.067 -4.983 1.00 0.00 O flip ATOM 162 NE2 GLN A 11 -5.511 8.142 -5.229 1.00 0.00 N flip ATOM 0 H GLN A 11 -3.538 4.387 -0.389 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.242 6.837 -0.614 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.305 6.202 -2.488 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.680 5.318 -3.119 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.069 7.472 -2.798 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.563 8.301 -2.459 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.369 8.544 -4.851 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.312 8.212 -6.227 1.00 0.00 H new ATOM 171 N TRP A 12 -7.120 5.291 -1.665 1.00 0.00 N ATOM 172 CA TRP A 12 -8.287 4.374 -1.716 1.00 0.00 C ATOM 173 C TRP A 12 -7.938 3.075 -2.425 1.00 0.00 C ATOM 174 O TRP A 12 -7.240 3.070 -3.420 1.00 0.00 O ATOM 175 CB TRP A 12 -9.417 5.034 -2.478 1.00 0.00 C ATOM 176 CG TRP A 12 -10.559 4.028 -2.611 1.00 0.00 C ATOM 177 CD1 TRP A 12 -10.821 3.316 -3.706 1.00 0.00 C ATOM 178 CD2 TRP A 12 -11.425 3.764 -1.665 1.00 0.00 C ATOM 179 NE1 TRP A 12 -11.912 2.606 -3.364 1.00 0.00 N ATOM 180 CE2 TRP A 12 -12.359 2.838 -2.082 1.00 0.00 C ATOM 181 CE3 TRP A 12 -11.473 4.267 -0.382 1.00 0.00 C ATOM 182 CZ2 TRP A 12 -13.350 2.427 -1.219 1.00 0.00 C ATOM 183 CZ3 TRP A 12 -12.459 3.854 0.485 1.00 0.00 C ATOM 184 CH2 TRP A 12 -13.400 2.934 0.067 1.00 0.00 C ATOM 0 H TRP A 12 -7.252 6.199 -2.111 1.00 0.00 H new ATOM 0 HA TRP A 12 -8.582 4.156 -0.690 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -9.757 5.927 -1.954 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -9.075 5.353 -3.463 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -10.286 3.310 -4.644 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -12.369 1.952 -4.000 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -10.736 4.986 -0.057 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -14.088 1.709 -1.546 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -12.497 4.249 1.490 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -14.176 2.610 0.745 1.00 0.00 H new ATOM 195 N THR A 13 -8.433 1.995 -1.894 1.00 0.00 N ATOM 196 CA THR A 13 -8.182 0.686 -2.543 1.00 0.00 C ATOM 197 C THR A 13 -9.412 -0.212 -2.376 1.00 0.00 C ATOM 198 O THR A 13 -9.884 -0.427 -1.279 1.00 0.00 O ATOM 199 CB THR A 13 -6.954 0.013 -1.914 1.00 0.00 C ATOM 200 OG1 THR A 13 -7.098 -1.369 -2.227 1.00 0.00 O ATOM 201 CG2 THR A 13 -6.982 0.082 -0.389 1.00 0.00 C ATOM 0 H THR A 13 -8.997 1.963 -1.044 1.00 0.00 H new ATOM 0 HA THR A 13 -7.991 0.843 -3.605 1.00 0.00 H new ATOM 0 HB THR A 13 -6.046 0.494 -2.279 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.565 -1.903 -1.602 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.095 -0.406 0.014 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.998 1.125 -0.072 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.874 -0.423 -0.018 1.00 0.00 H new ATOM 209 N LYS A 14 -9.918 -0.703 -3.468 1.00 0.00 N ATOM 210 CA LYS A 14 -11.113 -1.579 -3.374 1.00 0.00 C ATOM 211 C LYS A 14 -10.725 -2.928 -2.753 1.00 0.00 C ATOM 212 O LYS A 14 -11.573 -3.740 -2.442 1.00 0.00 O ATOM 213 CB LYS A 14 -11.689 -1.784 -4.769 1.00 0.00 C ATOM 214 CG LYS A 14 -11.946 -0.417 -5.401 1.00 0.00 C ATOM 215 CD LYS A 14 -13.175 -0.506 -6.305 1.00 0.00 C ATOM 216 CE LYS A 14 -13.390 0.842 -6.996 1.00 0.00 C ATOM 217 NZ LYS A 14 -12.127 1.310 -7.630 1.00 0.00 N ATOM 0 H LYS A 14 -9.562 -0.539 -4.410 1.00 0.00 H new ATOM 0 HA LYS A 14 -11.865 -1.111 -2.738 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.996 -2.359 -5.383 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -12.616 -2.355 -4.715 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -12.104 0.332 -4.625 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.077 -0.100 -5.978 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -13.038 -1.291 -7.048 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -14.054 -0.772 -5.718 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -14.171 0.750 -7.751 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -13.734 1.579 -6.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.351 1.914 -8.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.572 1.854 -6.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.573 0.489 -7.948 1.00 0.00 H new ATOM 231 N CYS A 15 -9.444 -3.133 -2.592 1.00 0.00 N ATOM 232 CA CYS A 15 -8.968 -4.409 -1.980 1.00 0.00 C ATOM 233 C CYS A 15 -7.745 -4.138 -1.093 1.00 0.00 C ATOM 234 O CYS A 15 -6.643 -3.995 -1.582 1.00 0.00 O ATOM 235 CB CYS A 15 -8.579 -5.381 -3.087 1.00 0.00 C ATOM 236 SG CYS A 15 -7.198 -6.508 -2.753 1.00 0.00 S ATOM 0 H CYS A 15 -8.710 -2.476 -2.856 1.00 0.00 H new ATOM 0 HA CYS A 15 -9.766 -4.837 -1.372 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -9.454 -5.983 -3.331 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -8.333 -4.800 -3.976 1.00 0.00 H new ATOM 241 N GLY A 16 -7.967 -4.077 0.191 1.00 0.00 N ATOM 242 CA GLY A 16 -6.828 -3.815 1.117 1.00 0.00 C ATOM 243 C GLY A 16 -6.223 -5.132 1.609 1.00 0.00 C ATOM 244 O GLY A 16 -6.263 -6.130 0.918 1.00 0.00 O ATOM 0 H GLY A 16 -8.877 -4.196 0.636 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -6.066 -3.226 0.607 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -7.171 -3.226 1.967 1.00 0.00 H new ATOM 248 N GLY A 17 -5.674 -5.100 2.799 1.00 0.00 N ATOM 249 CA GLY A 17 -5.059 -6.337 3.369 1.00 0.00 C ATOM 250 C GLY A 17 -3.535 -6.210 3.397 1.00 0.00 C ATOM 251 O GLY A 17 -2.958 -5.869 4.411 1.00 0.00 O ATOM 0 H GLY A 17 -5.626 -4.275 3.397 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.435 -6.506 4.378 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.347 -7.202 2.772 1.00 0.00 H new ATOM 255 N CYS A 18 -2.917 -6.489 2.280 1.00 0.00 N ATOM 256 CA CYS A 18 -1.428 -6.390 2.212 1.00 0.00 C ATOM 257 C CYS A 18 -1.007 -5.717 0.903 1.00 0.00 C ATOM 258 O CYS A 18 -1.835 -5.393 0.076 1.00 0.00 O ATOM 259 CB CYS A 18 -0.829 -7.796 2.273 1.00 0.00 C ATOM 260 SG CYS A 18 -1.751 -9.055 3.191 1.00 0.00 S ATOM 0 H CYS A 18 -3.375 -6.780 1.416 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.068 -5.795 3.051 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.700 -8.152 1.251 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.166 -7.720 2.712 1.00 0.00 H new ATOM 265 N GLU A 19 0.275 -5.518 0.744 1.00 0.00 N ATOM 266 CA GLU A 19 0.763 -4.870 -0.506 1.00 0.00 C ATOM 267 C GLU A 19 2.123 -5.460 -0.912 1.00 0.00 C ATOM 268 O GLU A 19 2.364 -6.636 -0.724 1.00 0.00 O ATOM 269 CB GLU A 19 0.875 -3.351 -0.285 1.00 0.00 C ATOM 270 CG GLU A 19 1.859 -3.050 0.856 1.00 0.00 C ATOM 271 CD GLU A 19 1.253 -3.501 2.187 1.00 0.00 C ATOM 272 OE1 GLU A 19 0.325 -2.832 2.612 1.00 0.00 O ATOM 273 OE2 GLU A 19 1.751 -4.487 2.703 1.00 0.00 O ATOM 0 H GLU A 19 0.997 -5.773 1.418 1.00 0.00 H new ATOM 0 HA GLU A 19 0.055 -5.059 -1.313 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.211 -2.867 -1.202 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.105 -2.938 -0.048 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.803 -3.566 0.681 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.080 -1.983 0.888 1.00 0.00 H new ATOM 280 N GLY A 20 2.979 -4.629 -1.460 1.00 0.00 N ATOM 281 CA GLY A 20 4.322 -5.124 -1.894 1.00 0.00 C ATOM 282 C GLY A 20 5.436 -4.482 -1.070 1.00 0.00 C ATOM 283 O GLY A 20 5.185 -3.795 -0.099 1.00 0.00 O ATOM 0 H GLY A 20 2.806 -3.637 -1.624 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.365 -6.208 -1.788 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.472 -4.901 -2.950 1.00 0.00 H new ATOM 287 N THR A 21 6.651 -4.724 -1.482 1.00 0.00 N ATOM 288 CA THR A 21 7.810 -4.139 -0.750 1.00 0.00 C ATOM 289 C THR A 21 8.909 -3.760 -1.743 1.00 0.00 C ATOM 290 O THR A 21 8.750 -3.923 -2.936 1.00 0.00 O ATOM 291 CB THR A 21 8.350 -5.172 0.241 1.00 0.00 C ATOM 292 OG1 THR A 21 8.856 -6.225 -0.573 1.00 0.00 O ATOM 293 CG2 THR A 21 7.228 -5.800 1.063 1.00 0.00 C ATOM 0 H THR A 21 6.890 -5.299 -2.290 1.00 0.00 H new ATOM 0 HA THR A 21 7.490 -3.246 -0.213 1.00 0.00 H new ATOM 0 HB THR A 21 9.071 -4.704 0.911 1.00 0.00 H new ATOM 0 HG1 THR A 21 9.364 -6.852 -0.018 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.649 -6.529 1.756 1.00 0.00 H new ATOM 0 HG22 THR A 21 6.709 -5.023 1.624 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.524 -6.298 0.397 1.00 0.00 H new ATOM 301 N CYS A 22 10.003 -3.266 -1.234 1.00 0.00 N ATOM 302 CA CYS A 22 11.111 -2.877 -2.149 1.00 0.00 C ATOM 303 C CYS A 22 11.799 -4.132 -2.679 1.00 0.00 C ATOM 304 O CYS A 22 12.809 -4.057 -3.349 1.00 0.00 O ATOM 305 CB CYS A 22 12.116 -2.015 -1.390 1.00 0.00 C ATOM 306 SG CYS A 22 13.315 -1.093 -2.372 1.00 0.00 S ATOM 0 H CYS A 22 10.177 -3.117 -0.240 1.00 0.00 H new ATOM 0 HA CYS A 22 10.711 -2.308 -2.988 1.00 0.00 H new ATOM 0 HB2 CYS A 22 11.559 -1.303 -0.781 1.00 0.00 H new ATOM 0 HB3 CYS A 22 12.665 -2.660 -0.704 1.00 0.00 H new ATOM 311 N ALA A 23 11.228 -5.260 -2.360 1.00 0.00 N ATOM 312 CA ALA A 23 11.822 -6.544 -2.825 1.00 0.00 C ATOM 313 C ALA A 23 10.719 -7.536 -3.231 1.00 0.00 C ATOM 314 O ALA A 23 10.998 -8.572 -3.802 1.00 0.00 O ATOM 315 CB ALA A 23 12.646 -7.141 -1.689 1.00 0.00 C ATOM 0 H ALA A 23 10.380 -5.348 -1.800 1.00 0.00 H new ATOM 0 HA ALA A 23 12.452 -6.353 -3.693 1.00 0.00 H new ATOM 0 HB1 ALA A 23 13.087 -8.083 -2.016 1.00 0.00 H new ATOM 0 HB2 ALA A 23 13.438 -6.446 -1.410 1.00 0.00 H new ATOM 0 HB3 ALA A 23 12.002 -7.321 -0.828 1.00 0.00 H new ATOM 321 N GLN A 24 9.488 -7.197 -2.936 1.00 0.00 N ATOM 322 CA GLN A 24 8.368 -8.119 -3.292 1.00 0.00 C ATOM 323 C GLN A 24 7.120 -7.317 -3.683 1.00 0.00 C ATOM 324 O GLN A 24 6.259 -7.071 -2.865 1.00 0.00 O ATOM 325 CB GLN A 24 8.042 -8.998 -2.082 1.00 0.00 C ATOM 326 CG GLN A 24 8.791 -10.327 -2.204 1.00 0.00 C ATOM 327 CD GLN A 24 8.059 -11.230 -3.199 1.00 0.00 C ATOM 328 OE1 GLN A 24 8.191 -11.087 -4.398 1.00 0.00 O ATOM 329 NE2 GLN A 24 7.278 -12.173 -2.744 1.00 0.00 N ATOM 0 H GLN A 24 9.213 -6.332 -2.470 1.00 0.00 H new ATOM 0 HA GLN A 24 8.670 -8.737 -4.137 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.328 -8.490 -1.161 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.968 -9.177 -2.027 1.00 0.00 H new ATOM 0 HG2 GLN A 24 9.814 -10.152 -2.538 1.00 0.00 H new ATOM 0 HG3 GLN A 24 8.853 -10.814 -1.231 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.163 -12.299 -1.738 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.784 -12.784 -3.394 1.00 0.00 H new ATOM 338 N LYS A 25 7.051 -6.927 -4.929 1.00 0.00 N ATOM 339 CA LYS A 25 5.863 -6.144 -5.394 1.00 0.00 C ATOM 340 C LYS A 25 4.573 -6.764 -4.838 1.00 0.00 C ATOM 341 O LYS A 25 3.572 -6.091 -4.696 1.00 0.00 O ATOM 342 CB LYS A 25 5.825 -6.164 -6.927 1.00 0.00 C ATOM 343 CG LYS A 25 4.736 -5.199 -7.438 1.00 0.00 C ATOM 344 CD LYS A 25 5.175 -3.740 -7.223 1.00 0.00 C ATOM 345 CE LYS A 25 5.094 -2.991 -8.555 1.00 0.00 C ATOM 346 NZ LYS A 25 5.888 -3.695 -9.601 1.00 0.00 N ATOM 0 H LYS A 25 7.758 -7.113 -5.641 1.00 0.00 H new ATOM 0 HA LYS A 25 5.941 -5.117 -5.037 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.797 -5.874 -7.327 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.623 -7.175 -7.281 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.549 -5.378 -8.497 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.799 -5.386 -6.913 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.535 -3.260 -6.482 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.193 -3.707 -6.834 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.054 -2.912 -8.872 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.467 -1.974 -8.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.388 -2.996 -10.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.580 -4.325 -9.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.251 -4.256 -10.201 1.00 0.00 H new ATOM 360 N ILE A 26 4.625 -8.036 -4.544 1.00 0.00 N ATOM 361 CA ILE A 26 3.416 -8.717 -3.992 1.00 0.00 C ATOM 362 C ILE A 26 3.815 -9.611 -2.811 1.00 0.00 C ATOM 363 O ILE A 26 4.587 -10.538 -2.965 1.00 0.00 O ATOM 364 CB ILE A 26 2.781 -9.580 -5.088 1.00 0.00 C ATOM 365 CG1 ILE A 26 2.451 -8.712 -6.328 1.00 0.00 C ATOM 366 CG2 ILE A 26 1.506 -10.247 -4.552 1.00 0.00 C ATOM 367 CD1 ILE A 26 1.339 -7.679 -6.023 1.00 0.00 C ATOM 0 H ILE A 26 5.446 -8.630 -4.661 1.00 0.00 H new ATOM 0 HA ILE A 26 2.703 -7.967 -3.650 1.00 0.00 H new ATOM 0 HB ILE A 26 3.488 -10.355 -5.384 1.00 0.00 H new ATOM 0 HG12 ILE A 26 3.350 -8.192 -6.658 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.135 -9.355 -7.149 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.059 -10.859 -5.335 1.00 0.00 H new ATOM 0 HG22 ILE A 26 1.756 -10.876 -3.698 1.00 0.00 H new ATOM 0 HG23 ILE A 26 0.797 -9.480 -4.242 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.135 -7.089 -6.917 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.432 -8.200 -5.718 1.00 0.00 H new ATOM 0 HD13 ILE A 26 1.666 -7.019 -5.219 1.00 0.00 H new ATOM 379 N VAL A 27 3.281 -9.313 -1.659 1.00 0.00 N ATOM 380 CA VAL A 27 3.622 -10.135 -0.461 1.00 0.00 C ATOM 381 C VAL A 27 2.564 -11.268 -0.283 1.00 0.00 C ATOM 382 O VAL A 27 1.381 -11.006 -0.368 1.00 0.00 O ATOM 383 CB VAL A 27 3.601 -9.223 0.770 1.00 0.00 C ATOM 384 CG1 VAL A 27 2.163 -8.767 1.033 1.00 0.00 C ATOM 385 CG2 VAL A 27 4.112 -9.993 1.988 1.00 0.00 C ATOM 0 H VAL A 27 2.630 -8.545 -1.494 1.00 0.00 H new ATOM 0 HA VAL A 27 4.607 -10.585 -0.584 1.00 0.00 H new ATOM 0 HB VAL A 27 4.239 -8.358 0.592 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.142 -8.118 1.908 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.790 -8.221 0.166 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.532 -9.638 1.212 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.096 -9.343 2.863 1.00 0.00 H new ATOM 0 HG22 VAL A 27 3.472 -10.857 2.167 1.00 0.00 H new ATOM 0 HG23 VAL A 27 5.132 -10.329 1.804 1.00 0.00 H new ATOM 395 N PRO A 28 3.000 -12.513 -0.037 1.00 0.00 N ATOM 396 CA PRO A 28 2.046 -13.618 0.143 1.00 0.00 C ATOM 397 C PRO A 28 1.083 -13.322 1.301 1.00 0.00 C ATOM 398 O PRO A 28 1.488 -12.850 2.344 1.00 0.00 O ATOM 399 CB PRO A 28 2.902 -14.850 0.463 1.00 0.00 C ATOM 400 CG PRO A 28 4.391 -14.399 0.458 1.00 0.00 C ATOM 401 CD PRO A 28 4.421 -12.907 0.080 1.00 0.00 C ATOM 0 HA PRO A 28 1.433 -13.767 -0.746 1.00 0.00 H new ATOM 0 HB2 PRO A 28 2.630 -15.264 1.434 1.00 0.00 H new ATOM 0 HB3 PRO A 28 2.736 -15.634 -0.276 1.00 0.00 H new ATOM 0 HG2 PRO A 28 4.842 -14.555 1.438 1.00 0.00 H new ATOM 0 HG3 PRO A 28 4.967 -14.987 -0.256 1.00 0.00 H new ATOM 0 HD2 PRO A 28 4.933 -12.317 0.841 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.953 -12.748 -0.858 1.00 0.00 H new ATOM 409 N CYS A 29 -0.173 -13.608 1.089 1.00 0.00 N ATOM 410 CA CYS A 29 -1.174 -13.351 2.165 1.00 0.00 C ATOM 411 C CYS A 29 -2.406 -14.240 1.962 1.00 0.00 C ATOM 412 O CYS A 29 -3.254 -13.952 1.141 1.00 0.00 O ATOM 413 CB CYS A 29 -1.593 -11.882 2.120 1.00 0.00 C ATOM 414 SG CYS A 29 -0.591 -10.706 3.064 1.00 0.00 S ATOM 0 H CYS A 29 -0.547 -14.004 0.227 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.728 -13.580 3.133 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.595 -11.563 1.078 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.621 -11.813 2.477 1.00 0.00 H new ATOM 419 N THR A 30 -2.476 -15.303 2.717 1.00 0.00 N ATOM 420 CA THR A 30 -3.646 -16.222 2.582 1.00 0.00 C ATOM 421 C THR A 30 -4.946 -15.414 2.510 1.00 0.00 C ATOM 422 O THR A 30 -5.949 -15.891 2.021 1.00 0.00 O ATOM 423 CB THR A 30 -3.691 -17.156 3.794 1.00 0.00 C ATOM 424 OG1 THR A 30 -3.724 -16.288 4.923 1.00 0.00 O ATOM 425 CG2 THR A 30 -2.398 -17.954 3.934 1.00 0.00 C ATOM 0 H THR A 30 -1.783 -15.574 3.414 1.00 0.00 H new ATOM 0 HA THR A 30 -3.542 -16.805 1.667 1.00 0.00 H new ATOM 0 HB THR A 30 -4.533 -17.843 3.703 1.00 0.00 H new ATOM 0 HG1 THR A 30 -3.756 -16.821 5.745 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.465 -18.606 4.805 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.244 -18.558 3.039 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.559 -17.269 4.058 1.00 0.00 H new ATOM 433 N ARG A 31 -4.897 -14.206 3.002 1.00 0.00 N ATOM 434 CA ARG A 31 -6.118 -13.353 2.970 1.00 0.00 C ATOM 435 C ARG A 31 -6.491 -13.020 1.522 1.00 0.00 C ATOM 436 O ARG A 31 -5.668 -13.107 0.631 1.00 0.00 O ATOM 437 CB ARG A 31 -5.847 -12.059 3.736 1.00 0.00 C ATOM 438 CG ARG A 31 -5.592 -12.392 5.208 1.00 0.00 C ATOM 439 CD ARG A 31 -4.288 -11.729 5.653 1.00 0.00 C ATOM 440 NE ARG A 31 -4.131 -11.905 7.123 1.00 0.00 N ATOM 441 CZ ARG A 31 -3.105 -12.567 7.585 1.00 0.00 C ATOM 442 NH1 ARG A 31 -1.930 -12.352 7.063 1.00 0.00 N ATOM 443 NH2 ARG A 31 -3.290 -13.423 8.553 1.00 0.00 N ATOM 0 H ARG A 31 -4.072 -13.776 3.421 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.944 -13.892 3.433 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -4.985 -11.545 3.312 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -6.697 -11.383 3.645 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -6.421 -12.040 5.822 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -5.530 -13.472 5.344 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.442 -12.173 5.128 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -4.299 -10.669 5.400 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.820 -11.511 7.764 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -1.824 -11.676 6.307 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -1.117 -12.860 7.411 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -4.225 -13.566 8.936 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -2.500 -13.949 8.926 1.00 0.00 H new ATOM 457 N GLU A 32 -7.724 -12.648 1.317 1.00 0.00 N ATOM 458 CA GLU A 32 -8.165 -12.307 -0.067 1.00 0.00 C ATOM 459 C GLU A 32 -8.005 -10.805 -0.320 1.00 0.00 C ATOM 460 O GLU A 32 -7.166 -10.388 -1.092 1.00 0.00 O ATOM 461 CB GLU A 32 -9.633 -12.700 -0.234 1.00 0.00 C ATOM 462 CG GLU A 32 -9.869 -14.055 0.437 1.00 0.00 C ATOM 463 CD GLU A 32 -10.869 -14.862 -0.393 1.00 0.00 C ATOM 464 OE1 GLU A 32 -11.921 -14.306 -0.664 1.00 0.00 O ATOM 465 OE2 GLU A 32 -10.527 -15.989 -0.707 1.00 0.00 O ATOM 0 H GLU A 32 -8.440 -12.565 2.039 1.00 0.00 H new ATOM 0 HA GLU A 32 -7.550 -12.851 -0.784 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -10.278 -11.943 0.212 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -9.889 -12.755 -1.292 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -8.929 -14.599 0.525 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -10.250 -13.912 1.448 1.00 0.00 H new ATOM 472 N CYS A 33 -8.814 -10.028 0.340 1.00 0.00 N ATOM 473 CA CYS A 33 -8.729 -8.549 0.156 1.00 0.00 C ATOM 474 C CYS A 33 -9.603 -7.839 1.193 1.00 0.00 C ATOM 475 O CYS A 33 -10.813 -7.810 1.067 1.00 0.00 O ATOM 476 CB CYS A 33 -9.223 -8.188 -1.247 1.00 0.00 C ATOM 477 SG CYS A 33 -8.048 -8.337 -2.617 1.00 0.00 S ATOM 0 H CYS A 33 -9.527 -10.347 0.996 1.00 0.00 H new ATOM 0 HA CYS A 33 -7.694 -8.232 0.282 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -10.083 -8.819 -1.472 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -9.581 -7.159 -1.222 1.00 0.00 H new ATOM 482 N LYS A 34 -8.979 -7.286 2.200 1.00 0.00 N ATOM 483 CA LYS A 34 -9.774 -6.570 3.243 1.00 0.00 C ATOM 484 C LYS A 34 -10.805 -5.658 2.545 1.00 0.00 C ATOM 485 O LYS A 34 -10.625 -5.297 1.399 1.00 0.00 O ATOM 486 CB LYS A 34 -8.824 -5.720 4.093 1.00 0.00 C ATOM 487 CG LYS A 34 -8.506 -6.460 5.398 1.00 0.00 C ATOM 488 CD LYS A 34 -7.571 -5.598 6.250 1.00 0.00 C ATOM 489 CE LYS A 34 -8.395 -4.835 7.289 1.00 0.00 C ATOM 490 NZ LYS A 34 -9.413 -3.977 6.621 1.00 0.00 N ATOM 0 H LYS A 34 -7.969 -7.298 2.345 1.00 0.00 H new ATOM 0 HA LYS A 34 -10.293 -7.285 3.882 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -7.905 -5.521 3.542 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -9.280 -4.754 4.312 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -9.425 -6.670 5.944 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -8.038 -7.420 5.181 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -6.830 -6.225 6.746 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -7.025 -4.899 5.617 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -8.888 -5.539 7.959 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -7.737 -4.219 7.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -9.674 -3.193 7.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -9.019 -3.594 5.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -10.258 -4.544 6.406 1.00 0.00 H new ATOM 504 N PRO A 35 -11.872 -5.299 3.242 1.00 0.00 N ATOM 505 CA PRO A 35 -12.897 -4.437 2.650 1.00 0.00 C ATOM 506 C PRO A 35 -12.259 -3.132 2.116 1.00 0.00 C ATOM 507 O PRO A 35 -11.143 -2.799 2.459 1.00 0.00 O ATOM 508 CB PRO A 35 -13.879 -4.135 3.787 1.00 0.00 C ATOM 509 CG PRO A 35 -13.383 -4.909 5.047 1.00 0.00 C ATOM 510 CD PRO A 35 -12.128 -5.700 4.637 1.00 0.00 C ATOM 0 HA PRO A 35 -13.394 -4.913 1.805 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -13.919 -3.064 3.985 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -14.888 -4.447 3.517 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -13.153 -4.217 5.857 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -14.158 -5.582 5.414 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -11.281 -5.460 5.280 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -12.294 -6.774 4.716 1.00 0.00 H new ATOM 518 N PRO A 36 -12.995 -2.420 1.282 1.00 0.00 N ATOM 519 CA PRO A 36 -12.509 -1.155 0.705 1.00 0.00 C ATOM 520 C PRO A 36 -12.113 -0.161 1.806 1.00 0.00 C ATOM 521 O PRO A 36 -12.831 0.021 2.769 1.00 0.00 O ATOM 522 CB PRO A 36 -13.691 -0.602 -0.096 1.00 0.00 C ATOM 523 CG PRO A 36 -14.860 -1.624 0.026 1.00 0.00 C ATOM 524 CD PRO A 36 -14.351 -2.810 0.857 1.00 0.00 C ATOM 0 HA PRO A 36 -11.623 -1.312 0.090 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -13.992 0.372 0.289 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.413 -0.460 -1.140 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -15.724 -1.163 0.505 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -15.182 -1.957 -0.960 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -14.996 -2.997 1.716 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -14.332 -3.727 0.267 1.00 0.00 H new ATOM 532 N ARG A 37 -10.975 0.463 1.635 1.00 0.00 N ATOM 533 CA ARG A 37 -10.513 1.455 2.657 1.00 0.00 C ATOM 534 C ARG A 37 -9.225 2.143 2.184 1.00 0.00 C ATOM 535 O ARG A 37 -8.569 1.678 1.273 1.00 0.00 O ATOM 536 CB ARG A 37 -10.234 0.730 3.981 1.00 0.00 C ATOM 537 CG ARG A 37 -10.496 1.687 5.147 1.00 0.00 C ATOM 538 CD ARG A 37 -11.973 1.610 5.538 1.00 0.00 C ATOM 539 NE ARG A 37 -12.348 2.853 6.268 1.00 0.00 N ATOM 540 CZ ARG A 37 -13.553 2.974 6.755 1.00 0.00 C ATOM 541 NH1 ARG A 37 -13.930 2.172 7.713 1.00 0.00 N ATOM 542 NH2 ARG A 37 -14.341 3.892 6.266 1.00 0.00 N ATOM 0 H ARG A 37 -10.350 0.331 0.840 1.00 0.00 H new ATOM 0 HA ARG A 37 -11.291 2.205 2.797 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -10.871 -0.150 4.068 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -9.202 0.381 4.007 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -9.868 1.423 5.998 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -10.235 2.706 4.862 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -12.592 1.495 4.648 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -12.151 0.737 6.166 1.00 0.00 H new ATOM 0 HE ARG A 37 -11.668 3.604 6.386 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -13.287 1.465 8.069 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -14.868 2.252 8.106 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -14.012 4.500 5.516 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -15.286 4.002 6.634 1.00 0.00 H new ATOM 556 N CYS A 38 -8.907 3.251 2.799 1.00 0.00 N ATOM 557 CA CYS A 38 -7.650 3.970 2.418 1.00 0.00 C ATOM 558 C CYS A 38 -6.427 3.178 2.902 1.00 0.00 C ATOM 559 O CYS A 38 -6.328 2.842 4.064 1.00 0.00 O ATOM 560 CB CYS A 38 -7.647 5.352 3.072 1.00 0.00 C ATOM 561 SG CYS A 38 -8.638 6.648 2.286 1.00 0.00 S ATOM 0 H CYS A 38 -9.454 3.688 3.541 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.605 4.070 1.334 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.994 5.239 4.099 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.615 5.700 3.120 1.00 0.00 H new ATOM 566 N GLU A 39 -5.515 2.902 1.999 1.00 0.00 N ATOM 567 CA GLU A 39 -4.300 2.125 2.408 1.00 0.00 C ATOM 568 C GLU A 39 -3.263 2.098 1.269 1.00 0.00 C ATOM 569 O GLU A 39 -3.464 2.689 0.227 1.00 0.00 O ATOM 570 CB GLU A 39 -4.725 0.689 2.752 1.00 0.00 C ATOM 571 CG GLU A 39 -3.548 -0.077 3.374 1.00 0.00 C ATOM 572 CD GLU A 39 -4.089 -1.120 4.353 1.00 0.00 C ATOM 573 OE1 GLU A 39 -4.724 -2.041 3.866 1.00 0.00 O ATOM 574 OE2 GLU A 39 -3.837 -0.938 5.533 1.00 0.00 O ATOM 0 H GLU A 39 -5.556 3.174 1.017 1.00 0.00 H new ATOM 0 HA GLU A 39 -3.844 2.602 3.276 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -5.565 0.707 3.447 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -5.067 0.177 1.852 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -2.961 -0.562 2.594 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -2.882 0.613 3.891 1.00 0.00 H new ATOM 581 N CYS A 40 -2.173 1.408 1.503 1.00 0.00 N ATOM 582 CA CYS A 40 -1.102 1.324 0.460 1.00 0.00 C ATOM 583 C CYS A 40 -1.645 0.692 -0.829 1.00 0.00 C ATOM 584 O CYS A 40 -2.666 0.034 -0.818 1.00 0.00 O ATOM 585 CB CYS A 40 0.042 0.465 1.002 1.00 0.00 C ATOM 586 SG CYS A 40 1.698 0.759 0.336 1.00 0.00 S ATOM 0 H CYS A 40 -1.979 0.901 2.367 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.750 2.329 0.229 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.085 0.605 2.082 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.210 -0.581 0.826 1.00 0.00 H new ATOM 591 N ILE A 41 -0.941 0.914 -1.915 1.00 0.00 N ATOM 592 CA ILE A 41 -1.385 0.335 -3.225 1.00 0.00 C ATOM 593 C ILE A 41 -0.188 -0.301 -3.947 1.00 0.00 C ATOM 594 O ILE A 41 0.618 0.385 -4.542 1.00 0.00 O ATOM 595 CB ILE A 41 -1.964 1.452 -4.101 1.00 0.00 C ATOM 596 CG1 ILE A 41 -3.011 2.237 -3.307 1.00 0.00 C ATOM 597 CG2 ILE A 41 -2.626 0.835 -5.335 1.00 0.00 C ATOM 598 CD1 ILE A 41 -2.358 3.499 -2.735 1.00 0.00 C ATOM 0 H ILE A 41 -0.085 1.467 -1.952 1.00 0.00 H new ATOM 0 HA ILE A 41 -2.143 -0.426 -3.043 1.00 0.00 H new ATOM 0 HB ILE A 41 -1.162 2.123 -4.409 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -3.849 2.505 -3.951 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -3.412 1.622 -2.501 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -3.039 1.626 -5.960 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.885 0.273 -5.903 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -3.427 0.165 -5.022 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.096 4.065 -2.167 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -1.534 3.217 -2.079 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -1.978 4.114 -3.551 1.00 0.00 H new ATOM 610 N ALA A 42 -0.103 -1.603 -3.884 1.00 0.00 N ATOM 611 CA ALA A 42 1.036 -2.298 -4.556 1.00 0.00 C ATOM 612 C ALA A 42 0.832 -2.327 -6.077 1.00 0.00 C ATOM 613 O ALA A 42 1.769 -2.160 -6.833 1.00 0.00 O ATOM 614 CB ALA A 42 1.127 -3.731 -4.033 1.00 0.00 C ATOM 0 H ALA A 42 -0.765 -2.211 -3.402 1.00 0.00 H new ATOM 0 HA ALA A 42 1.956 -1.757 -4.337 1.00 0.00 H new ATOM 0 HB1 ALA A 42 1.957 -4.244 -4.520 1.00 0.00 H new ATOM 0 HB2 ALA A 42 1.292 -3.715 -2.956 1.00 0.00 H new ATOM 0 HB3 ALA A 42 0.198 -4.257 -4.250 1.00 0.00 H new ATOM 620 N SER A 43 -0.387 -2.535 -6.489 1.00 0.00 N ATOM 621 CA SER A 43 -0.669 -2.591 -7.956 1.00 0.00 C ATOM 622 C SER A 43 -0.295 -1.268 -8.633 1.00 0.00 C ATOM 623 O SER A 43 -0.317 -1.164 -9.843 1.00 0.00 O ATOM 624 CB SER A 43 -2.157 -2.867 -8.167 1.00 0.00 C ATOM 625 OG SER A 43 -2.794 -1.664 -7.760 1.00 0.00 O ATOM 0 H SER A 43 -1.196 -2.668 -5.882 1.00 0.00 H new ATOM 0 HA SER A 43 -0.071 -3.387 -8.400 1.00 0.00 H new ATOM 0 HB2 SER A 43 -2.375 -3.101 -9.209 1.00 0.00 H new ATOM 0 HB3 SER A 43 -2.493 -3.717 -7.573 1.00 0.00 H new ATOM 0 HG SER A 43 -3.764 -1.755 -7.866 1.00 0.00 H new ATOM 631 N ALA A 44 0.042 -0.284 -7.839 1.00 0.00 N ATOM 632 CA ALA A 44 0.415 1.043 -8.425 1.00 0.00 C ATOM 633 C ALA A 44 1.937 1.221 -8.443 1.00 0.00 C ATOM 634 O ALA A 44 2.487 1.758 -9.385 1.00 0.00 O ATOM 635 CB ALA A 44 -0.216 2.150 -7.590 1.00 0.00 C ATOM 0 H ALA A 44 0.076 -0.338 -6.821 1.00 0.00 H new ATOM 0 HA ALA A 44 0.050 1.091 -9.451 1.00 0.00 H new ATOM 0 HB1 ALA A 44 0.051 3.120 -8.010 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -1.300 2.038 -7.597 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.149 2.086 -6.565 1.00 0.00 H new ATOM 641 N GLY A 45 2.585 0.764 -7.399 1.00 0.00 N ATOM 642 CA GLY A 45 4.075 0.902 -7.337 1.00 0.00 C ATOM 643 C GLY A 45 4.528 1.381 -5.951 1.00 0.00 C ATOM 644 O GLY A 45 5.653 1.810 -5.780 1.00 0.00 O ATOM 0 H GLY A 45 2.154 0.307 -6.596 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.542 -0.056 -7.565 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.410 1.608 -8.097 1.00 0.00 H new ATOM 648 N PHE A 46 3.647 1.300 -4.992 1.00 0.00 N ATOM 649 CA PHE A 46 4.025 1.741 -3.617 1.00 0.00 C ATOM 650 C PHE A 46 4.565 0.548 -2.819 1.00 0.00 C ATOM 651 O PHE A 46 3.999 -0.527 -2.855 1.00 0.00 O ATOM 652 CB PHE A 46 2.794 2.311 -2.916 1.00 0.00 C ATOM 653 CG PHE A 46 2.380 3.618 -3.599 1.00 0.00 C ATOM 654 CD1 PHE A 46 2.923 4.825 -3.195 1.00 0.00 C ATOM 655 CD2 PHE A 46 1.455 3.609 -4.628 1.00 0.00 C ATOM 656 CE1 PHE A 46 2.545 6.002 -3.812 1.00 0.00 C ATOM 657 CE2 PHE A 46 1.081 4.788 -5.241 1.00 0.00 C ATOM 658 CZ PHE A 46 1.626 5.980 -4.834 1.00 0.00 C ATOM 0 H PHE A 46 2.694 0.953 -5.097 1.00 0.00 H new ATOM 0 HA PHE A 46 4.798 2.507 -3.681 1.00 0.00 H new ATOM 0 HB2 PHE A 46 1.975 1.593 -2.954 1.00 0.00 H new ATOM 0 HB3 PHE A 46 3.012 2.491 -1.863 1.00 0.00 H new ATOM 0 HD1 PHE A 46 3.646 4.847 -2.393 1.00 0.00 H new ATOM 0 HD2 PHE A 46 1.023 2.674 -4.953 1.00 0.00 H new ATOM 0 HE1 PHE A 46 2.972 6.941 -3.491 1.00 0.00 H new ATOM 0 HE2 PHE A 46 0.358 4.772 -6.043 1.00 0.00 H new ATOM 0 HZ PHE A 46 1.333 6.901 -5.317 1.00 0.00 H new ATOM 668 N VAL A 47 5.650 0.769 -2.117 1.00 0.00 N ATOM 669 CA VAL A 47 6.258 -0.342 -1.313 1.00 0.00 C ATOM 670 C VAL A 47 6.243 -0.002 0.177 1.00 0.00 C ATOM 671 O VAL A 47 6.023 1.131 0.557 1.00 0.00 O ATOM 672 CB VAL A 47 7.701 -0.545 -1.763 1.00 0.00 C ATOM 673 CG1 VAL A 47 7.706 -1.130 -3.169 1.00 0.00 C ATOM 674 CG2 VAL A 47 8.421 0.803 -1.775 1.00 0.00 C ATOM 0 H VAL A 47 6.139 1.663 -2.065 1.00 0.00 H new ATOM 0 HA VAL A 47 5.677 -1.251 -1.470 1.00 0.00 H new ATOM 0 HB VAL A 47 8.209 -1.224 -1.078 1.00 0.00 H new ATOM 0 HG11 VAL A 47 8.735 -1.278 -3.498 1.00 0.00 H new ATOM 0 HG12 VAL A 47 7.184 -2.087 -3.167 1.00 0.00 H new ATOM 0 HG13 VAL A 47 7.202 -0.444 -3.850 1.00 0.00 H new ATOM 0 HG21 VAL A 47 9.453 0.661 -2.096 1.00 0.00 H new ATOM 0 HG22 VAL A 47 7.916 1.479 -2.465 1.00 0.00 H new ATOM 0 HG23 VAL A 47 8.409 1.231 -0.773 1.00 0.00 H new ATOM 684 N ARG A 48 6.481 -0.999 0.990 1.00 0.00 N ATOM 685 CA ARG A 48 6.495 -0.760 2.462 1.00 0.00 C ATOM 686 C ARG A 48 7.935 -0.620 2.960 1.00 0.00 C ATOM 687 O ARG A 48 8.743 -1.512 2.791 1.00 0.00 O ATOM 688 CB ARG A 48 5.824 -1.942 3.169 1.00 0.00 C ATOM 689 CG ARG A 48 4.350 -2.018 2.751 1.00 0.00 C ATOM 690 CD ARG A 48 3.597 -0.779 3.257 1.00 0.00 C ATOM 691 NE ARG A 48 2.237 -1.189 3.708 1.00 0.00 N ATOM 692 CZ ARG A 48 1.996 -1.316 4.985 1.00 0.00 C ATOM 693 NH1 ARG A 48 2.237 -0.306 5.777 1.00 0.00 N ATOM 694 NH2 ARG A 48 1.523 -2.449 5.428 1.00 0.00 N ATOM 0 H ARG A 48 6.665 -1.960 0.701 1.00 0.00 H new ATOM 0 HA ARG A 48 5.954 0.161 2.681 1.00 0.00 H new ATOM 0 HB2 ARG A 48 6.334 -2.870 2.912 1.00 0.00 H new ATOM 0 HB3 ARG A 48 5.901 -1.824 4.250 1.00 0.00 H new ATOM 0 HG2 ARG A 48 4.274 -2.082 1.666 1.00 0.00 H new ATOM 0 HG3 ARG A 48 3.894 -2.922 3.156 1.00 0.00 H new ATOM 0 HD2 ARG A 48 4.143 -0.316 4.079 1.00 0.00 H new ATOM 0 HD3 ARG A 48 3.522 -0.034 2.465 1.00 0.00 H new ATOM 0 HE ARG A 48 1.501 -1.369 3.025 1.00 0.00 H new ATOM 0 HH11 ARG A 48 2.608 0.564 5.395 1.00 0.00 H new ATOM 0 HH12 ARG A 48 2.055 -0.387 6.777 1.00 0.00 H new ATOM 0 HH21 ARG A 48 1.348 -3.217 4.780 1.00 0.00 H new ATOM 0 HH22 ARG A 48 1.329 -2.567 6.422 1.00 0.00 H new ATOM 708 N ASP A 49 8.227 0.499 3.564 1.00 0.00 N ATOM 709 CA ASP A 49 9.608 0.714 4.079 1.00 0.00 C ATOM 710 C ASP A 49 9.804 -0.051 5.388 1.00 0.00 C ATOM 711 O ASP A 49 8.863 -0.261 6.130 1.00 0.00 O ATOM 712 CB ASP A 49 9.828 2.203 4.327 1.00 0.00 C ATOM 713 CG ASP A 49 11.325 2.509 4.261 1.00 0.00 C ATOM 714 OD1 ASP A 49 11.979 2.224 5.252 1.00 0.00 O ATOM 715 OD2 ASP A 49 11.731 3.010 3.225 1.00 0.00 O ATOM 0 H ASP A 49 7.575 1.268 3.722 1.00 0.00 H new ATOM 0 HA ASP A 49 10.325 0.351 3.342 1.00 0.00 H new ATOM 0 HB2 ASP A 49 9.291 2.791 3.582 1.00 0.00 H new ATOM 0 HB3 ASP A 49 9.430 2.484 5.302 1.00 0.00 H new ATOM 720 N ALA A 50 11.025 -0.436 5.644 1.00 0.00 N ATOM 721 CA ALA A 50 11.313 -1.196 6.893 1.00 0.00 C ATOM 722 C ALA A 50 10.596 -0.548 8.072 1.00 0.00 C ATOM 723 O ALA A 50 10.243 -1.207 9.029 1.00 0.00 O ATOM 724 CB ALA A 50 12.820 -1.191 7.145 1.00 0.00 C ATOM 0 H ALA A 50 11.832 -0.258 5.045 1.00 0.00 H new ATOM 0 HA ALA A 50 10.960 -2.222 6.784 1.00 0.00 H new ATOM 0 HB1 ALA A 50 13.038 -1.746 8.058 1.00 0.00 H new ATOM 0 HB2 ALA A 50 13.331 -1.660 6.304 1.00 0.00 H new ATOM 0 HB3 ALA A 50 13.167 -0.164 7.253 1.00 0.00 H new ATOM 730 N GLN A 51 10.398 0.734 7.975 1.00 0.00 N ATOM 731 CA GLN A 51 9.700 1.448 9.079 1.00 0.00 C ATOM 732 C GLN A 51 8.188 1.272 8.932 1.00 0.00 C ATOM 733 O GLN A 51 7.415 2.073 9.418 1.00 0.00 O ATOM 734 CB GLN A 51 10.051 2.933 9.017 1.00 0.00 C ATOM 735 CG GLN A 51 11.570 3.085 8.918 1.00 0.00 C ATOM 736 CD GLN A 51 12.039 4.142 9.920 1.00 0.00 C ATOM 737 OE1 GLN A 51 12.362 5.257 9.558 1.00 0.00 O ATOM 738 NE2 GLN A 51 12.092 3.835 11.187 1.00 0.00 N ATOM 0 H GLN A 51 10.686 1.315 7.188 1.00 0.00 H new ATOM 0 HA GLN A 51 10.016 1.036 10.037 1.00 0.00 H new ATOM 0 HB2 GLN A 51 9.570 3.397 8.156 1.00 0.00 H new ATOM 0 HB3 GLN A 51 9.679 3.445 9.905 1.00 0.00 H new ATOM 0 HG2 GLN A 51 12.057 2.131 9.123 1.00 0.00 H new ATOM 0 HG3 GLN A 51 11.853 3.376 7.906 1.00 0.00 H new ATOM 0 HE21 GLN A 51 11.822 2.901 11.497 1.00 0.00 H new ATOM 0 HE22 GLN A 51 12.403 4.529 11.867 1.00 0.00 H new ATOM 747 N GLY A 52 7.799 0.222 8.260 1.00 0.00 N ATOM 748 CA GLY A 52 6.347 -0.022 8.063 1.00 0.00 C ATOM 749 C GLY A 52 5.688 1.224 7.479 1.00 0.00 C ATOM 750 O GLY A 52 4.567 1.551 7.818 1.00 0.00 O ATOM 0 H GLY A 52 8.421 -0.471 7.843 1.00 0.00 H new ATOM 0 HA2 GLY A 52 6.199 -0.870 7.395 1.00 0.00 H new ATOM 0 HA3 GLY A 52 5.880 -0.280 9.014 1.00 0.00 H new ATOM 754 N ASN A 53 6.404 1.892 6.607 1.00 0.00 N ATOM 755 CA ASN A 53 5.847 3.137 5.984 1.00 0.00 C ATOM 756 C ASN A 53 5.649 2.947 4.478 1.00 0.00 C ATOM 757 O ASN A 53 6.589 2.708 3.751 1.00 0.00 O ATOM 758 CB ASN A 53 6.816 4.291 6.221 1.00 0.00 C ATOM 759 CG ASN A 53 6.578 4.874 7.614 1.00 0.00 C ATOM 760 OD1 ASN A 53 7.205 4.354 8.630 1.00 0.00 O flip ATOM 761 ND2 ASN A 53 5.819 5.807 7.787 1.00 0.00 N flip ATOM 0 H ASN A 53 7.342 1.633 6.301 1.00 0.00 H new ATOM 0 HA ASN A 53 4.881 3.355 6.439 1.00 0.00 H new ATOM 0 HB2 ASN A 53 7.845 3.941 6.132 1.00 0.00 H new ATOM 0 HB3 ASN A 53 6.674 5.061 5.463 1.00 0.00 H new ATOM 0 HD21 ASN A 53 5.326 6.217 6.994 1.00 0.00 H new ATOM 0 HD22 ASN A 53 5.675 6.180 8.725 1.00 0.00 H new ATOM 768 N CYS A 54 4.426 3.068 4.045 1.00 0.00 N ATOM 769 CA CYS A 54 4.143 2.899 2.590 1.00 0.00 C ATOM 770 C CYS A 54 4.684 4.099 1.806 1.00 0.00 C ATOM 771 O CYS A 54 4.233 5.213 1.987 1.00 0.00 O ATOM 772 CB CYS A 54 2.633 2.789 2.381 1.00 0.00 C ATOM 773 SG CYS A 54 2.030 2.720 0.675 1.00 0.00 S ATOM 0 H CYS A 54 3.615 3.275 4.628 1.00 0.00 H new ATOM 0 HA CYS A 54 4.632 1.993 2.231 1.00 0.00 H new ATOM 0 HB2 CYS A 54 2.286 1.894 2.897 1.00 0.00 H new ATOM 0 HB3 CYS A 54 2.162 3.642 2.870 1.00 0.00 H new ATOM 778 N ILE A 55 5.642 3.843 0.953 1.00 0.00 N ATOM 779 CA ILE A 55 6.229 4.959 0.149 1.00 0.00 C ATOM 780 C ILE A 55 6.476 4.507 -1.293 1.00 0.00 C ATOM 781 O ILE A 55 6.662 3.336 -1.559 1.00 0.00 O ATOM 782 CB ILE A 55 7.554 5.396 0.786 1.00 0.00 C ATOM 783 CG1 ILE A 55 8.504 4.192 0.872 1.00 0.00 C ATOM 784 CG2 ILE A 55 7.284 5.925 2.195 1.00 0.00 C ATOM 785 CD1 ILE A 55 9.848 4.657 1.439 1.00 0.00 C ATOM 0 H ILE A 55 6.040 2.920 0.779 1.00 0.00 H new ATOM 0 HA ILE A 55 5.530 5.795 0.137 1.00 0.00 H new ATOM 0 HB ILE A 55 8.010 6.177 0.178 1.00 0.00 H new ATOM 0 HG12 ILE A 55 8.074 3.418 1.508 1.00 0.00 H new ATOM 0 HG13 ILE A 55 8.644 3.752 -0.115 1.00 0.00 H new ATOM 0 HG21 ILE A 55 8.223 6.237 2.653 1.00 0.00 H new ATOM 0 HG22 ILE A 55 6.606 6.777 2.140 1.00 0.00 H new ATOM 0 HG23 ILE A 55 6.830 5.139 2.798 1.00 0.00 H new ATOM 0 HD11 ILE A 55 10.529 3.808 1.504 1.00 0.00 H new ATOM 0 HD12 ILE A 55 10.276 5.416 0.785 1.00 0.00 H new ATOM 0 HD13 ILE A 55 9.697 5.078 2.433 1.00 0.00 H new ATOM 797 N LYS A 56 6.473 5.451 -2.191 1.00 0.00 N ATOM 798 CA LYS A 56 6.708 5.104 -3.626 1.00 0.00 C ATOM 799 C LYS A 56 7.934 4.193 -3.758 1.00 0.00 C ATOM 800 O LYS A 56 8.743 4.098 -2.856 1.00 0.00 O ATOM 801 CB LYS A 56 6.953 6.389 -4.418 1.00 0.00 C ATOM 802 CG LYS A 56 6.203 7.543 -3.754 1.00 0.00 C ATOM 803 CD LYS A 56 5.923 8.626 -4.799 1.00 0.00 C ATOM 804 CE LYS A 56 5.206 9.798 -4.126 1.00 0.00 C ATOM 805 NZ LYS A 56 5.998 10.299 -2.969 1.00 0.00 N ATOM 0 H LYS A 56 6.320 6.441 -1.999 1.00 0.00 H new ATOM 0 HA LYS A 56 5.833 4.583 -4.014 1.00 0.00 H new ATOM 0 HB2 LYS A 56 8.020 6.608 -4.456 1.00 0.00 H new ATOM 0 HB3 LYS A 56 6.616 6.265 -5.447 1.00 0.00 H new ATOM 0 HG2 LYS A 56 5.268 7.185 -3.323 1.00 0.00 H new ATOM 0 HG3 LYS A 56 6.794 7.954 -2.936 1.00 0.00 H new ATOM 0 HD2 LYS A 56 6.856 8.965 -5.249 1.00 0.00 H new ATOM 0 HD3 LYS A 56 5.309 8.222 -5.604 1.00 0.00 H new ATOM 0 HE2 LYS A 56 5.055 10.602 -4.847 1.00 0.00 H new ATOM 0 HE3 LYS A 56 4.218 9.483 -3.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 5.722 11.279 -2.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 5.815 9.701 -2.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 7.011 10.267 -3.202 1.00 0.00 H new ATOM 819 N PHE A 57 8.045 3.541 -4.884 1.00 0.00 N ATOM 820 CA PHE A 57 9.216 2.638 -5.099 1.00 0.00 C ATOM 821 C PHE A 57 10.485 3.471 -5.319 1.00 0.00 C ATOM 822 O PHE A 57 11.544 3.137 -4.828 1.00 0.00 O ATOM 823 CB PHE A 57 8.957 1.767 -6.330 1.00 0.00 C ATOM 824 CG PHE A 57 9.394 0.327 -6.043 1.00 0.00 C ATOM 825 CD1 PHE A 57 10.671 0.058 -5.578 1.00 0.00 C ATOM 826 CD2 PHE A 57 8.519 -0.726 -6.247 1.00 0.00 C ATOM 827 CE1 PHE A 57 11.060 -1.241 -5.322 1.00 0.00 C ATOM 828 CE2 PHE A 57 8.913 -2.024 -5.989 1.00 0.00 C ATOM 829 CZ PHE A 57 10.183 -2.280 -5.528 1.00 0.00 C ATOM 0 H PHE A 57 7.383 3.592 -5.659 1.00 0.00 H new ATOM 0 HA PHE A 57 9.353 2.007 -4.221 1.00 0.00 H new ATOM 0 HB2 PHE A 57 7.898 1.792 -6.589 1.00 0.00 H new ATOM 0 HB3 PHE A 57 9.504 2.160 -7.187 1.00 0.00 H new ATOM 0 HD1 PHE A 57 11.365 0.869 -5.415 1.00 0.00 H new ATOM 0 HD2 PHE A 57 7.521 -0.531 -6.611 1.00 0.00 H new ATOM 0 HE1 PHE A 57 12.057 -1.442 -4.959 1.00 0.00 H new ATOM 0 HE2 PHE A 57 8.223 -2.839 -6.149 1.00 0.00 H new ATOM 0 HZ PHE A 57 10.491 -3.296 -5.328 1.00 0.00 H new ATOM 839 N GLU A 58 10.345 4.543 -6.052 1.00 0.00 N ATOM 840 CA GLU A 58 11.531 5.410 -6.317 1.00 0.00 C ATOM 841 C GLU A 58 12.115 5.927 -4.997 1.00 0.00 C ATOM 842 O GLU A 58 13.256 6.341 -4.941 1.00 0.00 O ATOM 843 CB GLU A 58 11.103 6.594 -7.183 1.00 0.00 C ATOM 844 CG GLU A 58 10.234 6.085 -8.335 1.00 0.00 C ATOM 845 CD GLU A 58 10.406 7.009 -9.544 1.00 0.00 C ATOM 846 OE1 GLU A 58 9.704 8.005 -9.566 1.00 0.00 O ATOM 847 OE2 GLU A 58 11.230 6.664 -10.375 1.00 0.00 O ATOM 0 H GLU A 58 9.471 4.854 -6.475 1.00 0.00 H new ATOM 0 HA GLU A 58 12.292 4.827 -6.835 1.00 0.00 H new ATOM 0 HB2 GLU A 58 10.548 7.316 -6.584 1.00 0.00 H new ATOM 0 HB3 GLU A 58 11.980 7.110 -7.573 1.00 0.00 H new ATOM 0 HG2 GLU A 58 10.518 5.066 -8.598 1.00 0.00 H new ATOM 0 HG3 GLU A 58 9.188 6.055 -8.031 1.00 0.00 H new ATOM 854 N ASP A 59 11.319 5.895 -3.964 1.00 0.00 N ATOM 855 CA ASP A 59 11.815 6.383 -2.642 1.00 0.00 C ATOM 856 C ASP A 59 12.413 5.220 -1.842 1.00 0.00 C ATOM 857 O ASP A 59 12.523 5.286 -0.634 1.00 0.00 O ATOM 858 CB ASP A 59 10.649 6.992 -1.864 1.00 0.00 C ATOM 859 CG ASP A 59 10.006 8.100 -2.701 1.00 0.00 C ATOM 860 OD1 ASP A 59 10.210 8.057 -3.903 1.00 0.00 O ATOM 861 OD2 ASP A 59 9.349 8.928 -2.089 1.00 0.00 O ATOM 0 H ASP A 59 10.357 5.557 -3.974 1.00 0.00 H new ATOM 0 HA ASP A 59 12.587 7.135 -2.802 1.00 0.00 H new ATOM 0 HB2 ASP A 59 9.912 6.224 -1.630 1.00 0.00 H new ATOM 0 HB3 ASP A 59 11.002 7.396 -0.915 1.00 0.00 H new ATOM 866 N CYS A 60 12.786 4.182 -2.538 1.00 0.00 N ATOM 867 CA CYS A 60 13.379 3.005 -1.838 1.00 0.00 C ATOM 868 C CYS A 60 14.753 3.389 -1.240 1.00 0.00 C ATOM 869 O CYS A 60 15.366 4.344 -1.674 1.00 0.00 O ATOM 870 CB CYS A 60 13.559 1.878 -2.857 1.00 0.00 C ATOM 871 SG CYS A 60 12.308 0.578 -2.888 1.00 0.00 S ATOM 0 H CYS A 60 12.708 4.096 -3.551 1.00 0.00 H new ATOM 0 HA CYS A 60 12.723 2.681 -1.030 1.00 0.00 H new ATOM 0 HB2 CYS A 60 13.604 2.326 -3.850 1.00 0.00 H new ATOM 0 HB3 CYS A 60 14.526 1.410 -2.674 1.00 0.00 H new