USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 346 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 10 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0994) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=-0.00034) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -116:sc= -0.137 (180deg=-1.03) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.044) USER MOD Single : A 24 MET CE :methyl -174:sc= 0 (180deg=-0.00324) USER MOD Single : A 27 ASN : amide:sc= -0.219 K(o=-0.22,f=-2.5) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot -137:sc= 1.36 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -52:sc= 0.411 USER MOD Single : A 43 ASN : amide:sc= -0.06 K(o=-0.06,f=-1.8!) USER MOD Single : A 49 LYS NZ :NH3+ -144:sc= -3.55! (180deg=-5.5!) USER MOD Single : A 50 GLN : amide:sc= -0.0212 K(o=-0.021,f=-1.8!) USER MOD Single : A 54 THR OG1 : rot 180:sc= -2.31 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 88 N PRO A 7 8.486 5.556 9.102 1.00 0.00 N ATOM 89 CA PRO A 7 7.077 5.929 9.259 1.00 0.00 C ATOM 90 C PRO A 7 6.907 7.385 9.680 1.00 0.00 C ATOM 91 O PRO A 7 7.453 7.814 10.696 1.00 0.00 O ATOM 92 CB PRO A 7 6.582 4.992 10.363 1.00 0.00 C ATOM 93 CG PRO A 7 7.804 4.647 11.143 1.00 0.00 C ATOM 94 CD PRO A 7 8.935 4.626 10.152 1.00 0.00 C ATOM 0 HA PRO A 7 6.524 5.837 8.324 1.00 0.00 H new ATOM 0 HB2 PRO A 7 5.836 5.479 10.991 1.00 0.00 H new ATOM 0 HB3 PRO A 7 6.114 4.101 9.945 1.00 0.00 H new ATOM 0 HG2 PRO A 7 7.986 5.381 11.928 1.00 0.00 H new ATOM 0 HG3 PRO A 7 7.695 3.679 11.631 1.00 0.00 H new ATOM 0 HD2 PRO A 7 9.872 4.952 10.604 1.00 0.00 H new ATOM 0 HD3 PRO A 7 9.104 3.625 9.756 1.00 0.00 H new ATOM 102 N ILE A 8 6.146 8.138 8.893 1.00 0.00 N ATOM 103 CA ILE A 8 5.903 9.545 9.186 1.00 0.00 C ATOM 104 C ILE A 8 4.490 9.760 9.716 1.00 0.00 C ATOM 105 O ILE A 8 3.519 9.261 9.146 1.00 0.00 O ATOM 106 CB ILE A 8 6.111 10.424 7.938 1.00 0.00 C ATOM 107 CG1 ILE A 8 7.479 10.144 7.312 1.00 0.00 C ATOM 108 CG2 ILE A 8 5.981 11.896 8.300 1.00 0.00 C ATOM 109 CD1 ILE A 8 8.641 10.513 8.207 1.00 0.00 C ATOM 0 H ILE A 8 5.687 7.797 8.048 1.00 0.00 H new ATOM 0 HA ILE A 8 6.623 9.837 9.950 1.00 0.00 H new ATOM 0 HB ILE A 8 5.340 10.179 7.207 1.00 0.00 H new ATOM 0 HG12 ILE A 8 7.545 9.085 7.063 1.00 0.00 H new ATOM 0 HG13 ILE A 8 7.561 10.698 6.377 1.00 0.00 H new ATOM 0 HG21 ILE A 8 6.130 12.505 7.408 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.987 12.085 8.706 1.00 0.00 H new ATOM 0 HG23 ILE A 8 6.732 12.155 9.046 1.00 0.00 H new ATOM 0 HD11 ILE A 8 9.578 10.287 7.698 1.00 0.00 H new ATOM 0 HD12 ILE A 8 8.600 11.578 8.436 1.00 0.00 H new ATOM 0 HD13 ILE A 8 8.584 9.940 9.133 1.00 0.00 H new ATOM 121 N CYS A 9 4.381 10.509 10.808 1.00 0.00 N ATOM 122 CA CYS A 9 3.086 10.793 11.415 1.00 0.00 C ATOM 123 C CYS A 9 2.906 12.292 11.637 1.00 0.00 C ATOM 124 O CYS A 9 3.875 13.051 11.638 1.00 0.00 O ATOM 125 CB CYS A 9 2.949 10.049 12.745 1.00 0.00 C ATOM 126 SG CYS A 9 4.539 9.625 13.527 1.00 0.00 S ATOM 0 H CYS A 9 5.174 10.931 11.291 1.00 0.00 H new ATOM 0 HA CYS A 9 2.309 10.449 10.732 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.369 10.663 13.434 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.382 9.133 12.580 1.00 0.00 H new ATOM 131 N LYS A 10 1.659 12.711 11.826 1.00 0.00 N ATOM 132 CA LYS A 10 1.350 14.118 12.050 1.00 0.00 C ATOM 133 C LYS A 10 0.695 14.320 13.413 1.00 0.00 C ATOM 134 O LYS A 10 0.073 13.407 13.955 1.00 0.00 O ATOM 135 CB LYS A 10 0.428 14.641 10.947 1.00 0.00 C ATOM 136 CG LYS A 10 -0.958 14.020 10.967 1.00 0.00 C ATOM 137 CD LYS A 10 -1.351 13.489 9.599 1.00 0.00 C ATOM 138 CE LYS A 10 -2.588 12.607 9.678 1.00 0.00 C ATOM 139 NZ LYS A 10 -2.289 11.287 10.300 1.00 0.00 N ATOM 0 H LYS A 10 0.846 12.095 11.828 1.00 0.00 H new ATOM 0 HA LYS A 10 2.285 14.678 12.029 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.334 15.722 11.046 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.889 14.449 9.978 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.984 13.209 11.694 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.686 14.763 11.293 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.540 14.324 8.924 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.523 12.919 9.177 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.360 13.115 10.257 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.990 12.454 8.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.094 10.644 10.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.438 10.881 9.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.127 11.412 11.320 1.00 0.00 H new ATOM 153 N SER A 11 0.839 15.522 13.961 1.00 0.00 N ATOM 154 CA SER A 11 0.263 15.843 15.262 1.00 0.00 C ATOM 155 C SER A 11 -0.107 17.321 15.342 1.00 0.00 C ATOM 156 O SER A 11 0.570 18.174 14.767 1.00 0.00 O ATOM 157 CB SER A 11 1.247 15.490 16.380 1.00 0.00 C ATOM 158 OG SER A 11 0.618 15.546 17.648 1.00 0.00 O ATOM 0 H SER A 11 1.349 16.290 13.525 1.00 0.00 H new ATOM 0 HA SER A 11 -0.644 15.252 15.386 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.649 14.490 16.213 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.090 16.180 16.358 1.00 0.00 H new ATOM 0 HG SER A 11 1.267 15.315 18.345 1.00 0.00 H new ATOM 164 N ARG A 12 -1.185 17.616 16.061 1.00 0.00 N ATOM 165 CA ARG A 12 -1.647 18.990 16.216 1.00 0.00 C ATOM 166 C ARG A 12 -1.096 19.607 17.498 1.00 0.00 C ATOM 167 O ARG A 12 -1.211 19.027 18.578 1.00 0.00 O ATOM 168 CB ARG A 12 -3.176 19.038 16.231 1.00 0.00 C ATOM 169 CG ARG A 12 -3.796 18.326 17.422 1.00 0.00 C ATOM 170 CD ARG A 12 -5.184 17.797 17.093 1.00 0.00 C ATOM 171 NE ARG A 12 -6.233 18.557 17.768 1.00 0.00 N ATOM 172 CZ ARG A 12 -6.533 18.414 19.054 1.00 0.00 C ATOM 173 NH1 ARG A 12 -5.866 17.544 19.801 1.00 0.00 N ATOM 174 NH2 ARG A 12 -7.501 19.142 19.596 1.00 0.00 N ATOM 0 H ARG A 12 -1.755 16.922 16.545 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.280 19.568 15.368 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.498 20.079 16.233 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.554 18.589 15.313 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.154 17.500 17.729 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.858 19.013 18.266 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.342 17.839 16.015 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.251 16.749 17.384 1.00 0.00 H new ATOM 0 HE ARG A 12 -6.764 19.235 17.222 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.121 16.983 19.388 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.098 17.436 20.788 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -8.016 19.812 19.025 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -7.730 19.031 20.584 1.00 0.00 H new ATOM 188 N SER A 13 -0.496 20.787 17.371 1.00 0.00 N ATOM 189 CA SER A 13 0.077 21.480 18.519 1.00 0.00 C ATOM 190 C SER A 13 -0.812 22.642 18.951 1.00 0.00 C ATOM 191 O SER A 13 -1.654 23.113 18.185 1.00 0.00 O ATOM 192 CB SER A 13 1.479 21.994 18.183 1.00 0.00 C ATOM 193 OG SER A 13 1.418 23.111 17.313 1.00 0.00 O ATOM 0 H SER A 13 -0.394 21.282 16.485 1.00 0.00 H new ATOM 0 HA SER A 13 0.145 20.771 19.344 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.997 22.272 19.101 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.060 21.198 17.717 1.00 0.00 H new ATOM 0 HG SER A 13 2.326 23.421 17.115 1.00 0.00 H new ATOM 199 N HIS A 14 -0.620 23.100 20.184 1.00 0.00 N ATOM 200 CA HIS A 14 -1.404 24.207 20.720 1.00 0.00 C ATOM 201 C HIS A 14 -0.509 25.400 21.041 1.00 0.00 C ATOM 202 O HIS A 14 -0.897 26.293 21.794 1.00 0.00 O ATOM 203 CB HIS A 14 -2.156 23.766 21.975 1.00 0.00 C ATOM 204 CG HIS A 14 -3.562 24.279 22.043 1.00 0.00 C ATOM 205 ND1 HIS A 14 -4.664 23.490 21.792 1.00 0.00 N ATOM 206 CD2 HIS A 14 -4.041 25.511 22.336 1.00 0.00 C ATOM 207 CE1 HIS A 14 -5.761 24.214 21.927 1.00 0.00 C ATOM 208 NE2 HIS A 14 -5.411 25.444 22.257 1.00 0.00 N ATOM 0 H HIS A 14 0.072 22.722 20.831 1.00 0.00 H new ATOM 0 HA HIS A 14 -2.126 24.510 19.962 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -2.173 22.677 22.014 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.610 24.108 22.854 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -3.455 26.384 22.585 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.772 23.860 21.791 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -6.053 26.218 22.426 1.00 0.00 H new ATOM 216 N GLU A 15 0.689 25.408 20.465 1.00 0.00 N ATOM 217 CA GLU A 15 1.638 26.491 20.692 1.00 0.00 C ATOM 218 C GLU A 15 1.668 27.447 19.503 1.00 0.00 C ATOM 219 O GLU A 15 1.434 28.647 19.651 1.00 0.00 O ATOM 220 CB GLU A 15 3.039 25.928 20.943 1.00 0.00 C ATOM 221 CG GLU A 15 3.616 26.313 22.295 1.00 0.00 C ATOM 222 CD GLU A 15 3.234 25.338 23.391 1.00 0.00 C ATOM 223 OE1 GLU A 15 2.324 24.514 23.161 1.00 0.00 O ATOM 224 OE2 GLU A 15 3.844 25.399 24.479 1.00 0.00 O ATOM 0 H GLU A 15 1.025 24.677 19.838 1.00 0.00 H new ATOM 0 HA GLU A 15 1.313 27.044 21.573 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.003 24.841 20.869 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.709 26.279 20.158 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.702 26.363 22.221 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.268 27.310 22.564 1.00 0.00 H new ATOM 231 N TYR A 16 1.957 26.907 18.325 1.00 0.00 N ATOM 232 CA TYR A 16 2.021 27.711 17.110 1.00 0.00 C ATOM 233 C TYR A 16 0.685 27.693 16.375 1.00 0.00 C ATOM 234 O TYR A 16 0.638 27.592 15.148 1.00 0.00 O ATOM 235 CB TYR A 16 3.129 27.196 16.190 1.00 0.00 C ATOM 236 CG TYR A 16 3.732 28.267 15.309 1.00 0.00 C ATOM 237 CD1 TYR A 16 4.759 29.079 15.774 1.00 0.00 C ATOM 238 CD2 TYR A 16 3.273 28.468 14.013 1.00 0.00 C ATOM 239 CE1 TYR A 16 5.312 30.059 14.973 1.00 0.00 C ATOM 240 CE2 TYR A 16 3.821 29.445 13.205 1.00 0.00 C ATOM 241 CZ TYR A 16 4.840 30.238 13.689 1.00 0.00 C ATOM 242 OH TYR A 16 5.388 31.214 12.888 1.00 0.00 O ATOM 0 H TYR A 16 2.151 25.915 18.185 1.00 0.00 H new ATOM 0 HA TYR A 16 2.244 28.739 17.396 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.917 26.751 16.798 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.727 26.403 15.560 1.00 0.00 H new ATOM 0 HD1 TYR A 16 5.131 28.942 16.779 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.474 27.850 13.631 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.110 30.682 15.350 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.453 29.587 12.199 1.00 0.00 H new ATOM 0 HH TYR A 16 4.944 31.208 12.014 1.00 0.00 H new ATOM 252 N LYS A 17 -0.402 27.793 17.133 1.00 0.00 N ATOM 253 CA LYS A 17 -1.741 27.791 16.556 1.00 0.00 C ATOM 254 C LYS A 17 -2.240 29.215 16.333 1.00 0.00 C ATOM 255 O LYS A 17 -3.125 29.691 17.042 1.00 0.00 O ATOM 256 CB LYS A 17 -2.711 27.036 17.469 1.00 0.00 C ATOM 257 CG LYS A 17 -2.870 25.570 17.107 1.00 0.00 C ATOM 258 CD LYS A 17 -3.560 25.399 15.764 1.00 0.00 C ATOM 259 CE LYS A 17 -5.034 25.066 15.932 1.00 0.00 C ATOM 260 NZ LYS A 17 -5.901 25.956 15.111 1.00 0.00 N ATOM 0 H LYS A 17 -0.382 27.877 18.149 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.693 27.287 15.591 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.361 27.112 18.499 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.687 27.520 17.428 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.890 25.093 17.077 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.447 25.064 17.881 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.457 26.315 15.182 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.069 24.606 15.200 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.206 24.028 15.648 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.310 25.159 16.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.503 26.528 15.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.306 26.585 14.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.500 25.378 14.487 1.00 0.00 H new ATOM 315 N ILE A 21 -0.171 29.873 7.479 1.00 0.00 N ATOM 316 CA ILE A 21 -0.697 30.010 6.127 1.00 0.00 C ATOM 317 C ILE A 21 0.170 29.261 5.121 1.00 0.00 C ATOM 318 O ILE A 21 -0.341 28.564 4.245 1.00 0.00 O ATOM 319 CB ILE A 21 -0.790 31.489 5.707 1.00 0.00 C ATOM 320 CG1 ILE A 21 -1.873 32.205 6.516 1.00 0.00 C ATOM 321 CG2 ILE A 21 -1.076 31.599 4.216 1.00 0.00 C ATOM 322 CD1 ILE A 21 -3.266 31.667 6.271 1.00 0.00 C ATOM 0 HA ILE A 21 -1.698 29.578 6.132 1.00 0.00 H new ATOM 0 HB ILE A 21 0.167 31.970 5.911 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.640 32.117 7.577 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.855 33.267 6.272 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.139 32.650 3.934 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.273 31.120 3.655 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.021 31.105 3.989 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.982 32.222 6.877 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -3.519 31.779 5.217 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.301 30.612 6.542 1.00 0.00 H new ATOM 334 N GLN A 22 1.484 29.409 5.255 1.00 0.00 N ATOM 335 CA GLN A 22 2.422 28.745 4.358 1.00 0.00 C ATOM 336 C GLN A 22 3.046 27.525 5.028 1.00 0.00 C ATOM 337 O GLN A 22 3.404 27.567 6.205 1.00 0.00 O ATOM 338 CB GLN A 22 3.519 29.718 3.921 1.00 0.00 C ATOM 339 CG GLN A 22 3.421 30.129 2.461 1.00 0.00 C ATOM 340 CD GLN A 22 2.804 31.502 2.281 1.00 0.00 C ATOM 341 OE1 GLN A 22 3.344 32.505 2.751 1.00 0.00 O ATOM 342 NE2 GLN A 22 1.666 31.555 1.599 1.00 0.00 N ATOM 0 H GLN A 22 1.923 29.982 5.976 1.00 0.00 H new ATOM 0 HA GLN A 22 1.870 28.412 3.479 1.00 0.00 H new ATOM 0 HB2 GLN A 22 3.471 30.610 4.545 1.00 0.00 H new ATOM 0 HB3 GLN A 22 4.492 29.258 4.096 1.00 0.00 H new ATOM 0 HG2 GLN A 22 4.417 30.122 2.018 1.00 0.00 H new ATOM 0 HG3 GLN A 22 2.826 29.394 1.920 1.00 0.00 H new ATOM 0 HE21 GLN A 22 1.254 30.699 1.227 1.00 0.00 H new ATOM 0 HE22 GLN A 22 1.204 32.452 1.447 1.00 0.00 H new ATOM 351 N ASP A 23 3.172 26.441 4.271 1.00 0.00 N ATOM 352 CA ASP A 23 3.753 25.208 4.792 1.00 0.00 C ATOM 353 C ASP A 23 5.185 25.440 5.262 1.00 0.00 C ATOM 354 O ASP A 23 5.621 24.868 6.262 1.00 0.00 O ATOM 355 CB ASP A 23 3.724 24.115 3.723 1.00 0.00 C ATOM 356 CG ASP A 23 4.748 24.348 2.629 1.00 0.00 C ATOM 357 OD1 ASP A 23 4.715 25.430 2.006 1.00 0.00 O ATOM 358 OD2 ASP A 23 5.582 23.448 2.395 1.00 0.00 O ATOM 0 H ASP A 23 2.880 26.390 3.295 1.00 0.00 H new ATOM 0 HA ASP A 23 3.157 24.886 5.646 1.00 0.00 H new ATOM 0 HB2 ASP A 23 3.910 23.148 4.191 1.00 0.00 H new ATOM 0 HB3 ASP A 23 2.729 24.069 3.281 1.00 0.00 H new ATOM 363 N MET A 24 5.913 26.281 4.535 1.00 0.00 N ATOM 364 CA MET A 24 7.297 26.587 4.879 1.00 0.00 C ATOM 365 C MET A 24 7.403 27.083 6.317 1.00 0.00 C ATOM 366 O MET A 24 8.212 26.582 7.099 1.00 0.00 O ATOM 367 CB MET A 24 7.862 27.639 3.922 1.00 0.00 C ATOM 368 CG MET A 24 9.100 27.175 3.171 1.00 0.00 C ATOM 369 SD MET A 24 8.770 25.772 2.087 1.00 0.00 S ATOM 370 CE MET A 24 9.839 24.529 2.808 1.00 0.00 C ATOM 0 H MET A 24 5.568 26.763 3.705 1.00 0.00 H new ATOM 0 HA MET A 24 7.879 25.670 4.786 1.00 0.00 H new ATOM 0 HB2 MET A 24 7.092 27.914 3.201 1.00 0.00 H new ATOM 0 HB3 MET A 24 8.106 28.539 4.487 1.00 0.00 H new ATOM 0 HG2 MET A 24 9.492 28.002 2.579 1.00 0.00 H new ATOM 0 HG3 MET A 24 9.874 26.901 3.888 1.00 0.00 H new ATOM 0 HE1 MET A 24 9.829 23.634 2.185 1.00 0.00 H new ATOM 0 HE2 MET A 24 10.856 24.916 2.870 1.00 0.00 H new ATOM 0 HE3 MET A 24 9.484 24.279 3.808 1.00 0.00 H new ATOM 380 N ASP A 25 6.582 28.069 6.660 1.00 0.00 N ATOM 381 CA ASP A 25 6.583 28.632 8.005 1.00 0.00 C ATOM 382 C ASP A 25 6.092 27.608 9.024 1.00 0.00 C ATOM 383 O ASP A 25 6.730 27.384 10.053 1.00 0.00 O ATOM 384 CB ASP A 25 5.704 29.883 8.058 1.00 0.00 C ATOM 385 CG ASP A 25 4.951 30.117 6.763 1.00 0.00 C ATOM 386 OD1 ASP A 25 5.607 30.396 5.738 1.00 0.00 O ATOM 387 OD2 ASP A 25 3.706 30.023 6.776 1.00 0.00 O ATOM 0 H ASP A 25 5.907 28.495 6.025 1.00 0.00 H new ATOM 0 HA ASP A 25 7.608 28.906 8.256 1.00 0.00 H new ATOM 0 HB2 ASP A 25 4.991 29.788 8.877 1.00 0.00 H new ATOM 0 HB3 ASP A 25 6.326 30.751 8.275 1.00 0.00 H new ATOM 392 N CYS A 26 4.953 26.988 8.730 1.00 0.00 N ATOM 393 CA CYS A 26 4.375 25.988 9.620 1.00 0.00 C ATOM 394 C CYS A 26 5.376 24.874 9.910 1.00 0.00 C ATOM 395 O CYS A 26 5.418 24.336 11.015 1.00 0.00 O ATOM 396 CB CYS A 26 3.105 25.399 9.002 1.00 0.00 C ATOM 397 SG CYS A 26 1.561 26.118 9.649 1.00 0.00 S ATOM 0 H CYS A 26 4.413 27.161 7.882 1.00 0.00 H new ATOM 0 HA CYS A 26 4.121 26.478 10.560 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.137 25.546 7.922 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.094 24.323 9.177 1.00 0.00 H new ATOM 402 N ASN A 27 6.181 24.534 8.909 1.00 0.00 N ATOM 403 CA ASN A 27 7.183 23.484 9.056 1.00 0.00 C ATOM 404 C ASN A 27 8.247 23.885 10.073 1.00 0.00 C ATOM 405 O ASN A 27 8.580 23.116 10.974 1.00 0.00 O ATOM 406 CB ASN A 27 7.839 23.183 7.707 1.00 0.00 C ATOM 407 CG ASN A 27 8.543 21.840 7.693 1.00 0.00 C ATOM 408 OD1 ASN A 27 7.923 20.804 7.456 1.00 0.00 O ATOM 409 ND2 ASN A 27 9.846 21.853 7.948 1.00 0.00 N ATOM 0 H ASN A 27 6.159 24.970 7.987 1.00 0.00 H new ATOM 0 HA ASN A 27 6.681 22.586 9.417 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.080 23.200 6.925 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.557 23.969 7.472 1.00 0.00 H new ATOM 0 HD21 ASN A 27 10.374 20.980 7.953 1.00 0.00 H new ATOM 0 HD22 ASN A 27 10.319 22.736 8.139 1.00 0.00 H new ATOM 416 N ALA A 28 8.775 25.095 9.922 1.00 0.00 N ATOM 417 CA ALA A 28 9.798 25.601 10.829 1.00 0.00 C ATOM 418 C ALA A 28 9.247 25.768 12.240 1.00 0.00 C ATOM 419 O ALA A 28 9.966 25.589 13.223 1.00 0.00 O ATOM 420 CB ALA A 28 10.352 26.921 10.316 1.00 0.00 C ATOM 0 H ALA A 28 8.511 25.743 9.180 1.00 0.00 H new ATOM 0 HA ALA A 28 10.607 24.871 10.868 1.00 0.00 H new ATOM 0 HB1 ALA A 28 11.115 27.287 11.003 1.00 0.00 H new ATOM 0 HB2 ALA A 28 10.793 26.772 9.330 1.00 0.00 H new ATOM 0 HB3 ALA A 28 9.546 27.651 10.246 1.00 0.00 H new ATOM 426 N ALA A 29 7.967 26.115 12.334 1.00 0.00 N ATOM 427 CA ALA A 29 7.320 26.306 13.626 1.00 0.00 C ATOM 428 C ALA A 29 7.386 25.035 14.466 1.00 0.00 C ATOM 429 O ALA A 29 7.693 25.082 15.658 1.00 0.00 O ATOM 430 CB ALA A 29 5.874 26.738 13.432 1.00 0.00 C ATOM 0 H ALA A 29 7.358 26.269 11.530 1.00 0.00 H new ATOM 0 HA ALA A 29 7.854 27.091 14.160 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.402 26.877 14.405 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.846 27.676 12.877 1.00 0.00 H new ATOM 0 HB3 ALA A 29 5.337 25.971 12.875 1.00 0.00 H new ATOM 436 N CYS A 30 7.096 23.900 13.839 1.00 0.00 N ATOM 437 CA CYS A 30 7.122 22.616 14.529 1.00 0.00 C ATOM 438 C CYS A 30 8.549 22.232 14.909 1.00 0.00 C ATOM 439 O CYS A 30 8.856 22.027 16.083 1.00 0.00 O ATOM 440 CB CYS A 30 6.506 21.528 13.647 1.00 0.00 C ATOM 441 SG CYS A 30 4.919 21.997 12.886 1.00 0.00 S ATOM 0 H CYS A 30 6.840 23.843 12.853 1.00 0.00 H new ATOM 0 HA CYS A 30 6.535 22.710 15.442 1.00 0.00 H new ATOM 0 HB2 CYS A 30 7.213 21.271 12.858 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.358 20.630 14.247 1.00 0.00 H new ATOM 446 N VAL A 31 9.417 22.135 13.907 1.00 0.00 N ATOM 447 CA VAL A 31 10.811 21.776 14.135 1.00 0.00 C ATOM 448 C VAL A 31 11.463 22.718 15.141 1.00 0.00 C ATOM 449 O VAL A 31 12.467 22.377 15.768 1.00 0.00 O ATOM 450 CB VAL A 31 11.620 21.803 12.825 1.00 0.00 C ATOM 451 CG1 VAL A 31 11.487 20.479 12.088 1.00 0.00 C ATOM 452 CG2 VAL A 31 11.169 22.959 11.945 1.00 0.00 C ATOM 0 H VAL A 31 9.179 22.300 12.929 1.00 0.00 H new ATOM 0 HA VAL A 31 10.815 20.762 14.534 1.00 0.00 H new ATOM 0 HB VAL A 31 12.672 21.951 13.071 1.00 0.00 H new ATOM 0 HG11 VAL A 31 12.065 20.517 11.165 1.00 0.00 H new ATOM 0 HG12 VAL A 31 11.862 19.673 12.718 1.00 0.00 H new ATOM 0 HG13 VAL A 31 10.438 20.298 11.852 1.00 0.00 H new ATOM 0 HG21 VAL A 31 11.751 22.963 11.023 1.00 0.00 H new ATOM 0 HG22 VAL A 31 10.112 22.843 11.706 1.00 0.00 H new ATOM 0 HG23 VAL A 31 11.321 23.900 12.474 1.00 0.00 H new ATOM 462 N LYS A 32 10.887 23.906 15.291 1.00 0.00 N ATOM 463 CA LYS A 32 11.409 24.898 16.222 1.00 0.00 C ATOM 464 C LYS A 32 10.677 24.830 17.558 1.00 0.00 C ATOM 465 O LYS A 32 11.187 25.289 18.580 1.00 0.00 O ATOM 466 CB LYS A 32 11.279 26.303 15.629 1.00 0.00 C ATOM 467 CG LYS A 32 12.053 27.361 16.395 1.00 0.00 C ATOM 468 CD LYS A 32 13.370 27.692 15.713 1.00 0.00 C ATOM 469 CE LYS A 32 13.321 29.052 15.034 1.00 0.00 C ATOM 470 NZ LYS A 32 14.635 29.423 14.439 1.00 0.00 N ATOM 0 H LYS A 32 10.057 24.205 14.779 1.00 0.00 H new ATOM 0 HA LYS A 32 12.463 24.678 16.393 1.00 0.00 H new ATOM 0 HB2 LYS A 32 11.628 26.286 14.597 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.226 26.582 15.605 1.00 0.00 H new ATOM 0 HG2 LYS A 32 11.449 28.264 16.480 1.00 0.00 H new ATOM 0 HG3 LYS A 32 12.245 27.010 17.409 1.00 0.00 H new ATOM 0 HD2 LYS A 32 14.174 27.680 16.448 1.00 0.00 H new ATOM 0 HD3 LYS A 32 13.602 26.924 14.975 1.00 0.00 H new ATOM 0 HE2 LYS A 32 12.559 29.041 14.254 1.00 0.00 H new ATOM 0 HE3 LYS A 32 13.024 29.809 15.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 14.560 30.356 13.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 15.357 29.458 15.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 14.907 28.714 13.728 1.00 0.00 H new ATOM 484 N GLU A 33 9.480 24.252 17.543 1.00 0.00 N ATOM 485 CA GLU A 33 8.679 24.123 18.755 1.00 0.00 C ATOM 486 C GLU A 33 9.288 23.094 19.703 1.00 0.00 C ATOM 487 O GLU A 33 9.381 23.323 20.909 1.00 0.00 O ATOM 488 CB GLU A 33 7.244 23.724 18.405 1.00 0.00 C ATOM 489 CG GLU A 33 6.274 24.893 18.387 1.00 0.00 C ATOM 490 CD GLU A 33 6.107 25.533 19.752 1.00 0.00 C ATOM 491 OE1 GLU A 33 5.965 24.786 20.743 1.00 0.00 O ATOM 492 OE2 GLU A 33 6.117 26.779 19.829 1.00 0.00 O ATOM 0 H GLU A 33 9.044 23.866 16.706 1.00 0.00 H new ATOM 0 HA GLU A 33 8.667 25.091 19.256 1.00 0.00 H new ATOM 0 HB2 GLU A 33 7.238 23.243 17.427 1.00 0.00 H new ATOM 0 HB3 GLU A 33 6.895 22.985 19.126 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.627 25.643 17.679 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.303 24.549 18.030 1.00 0.00 H new ATOM 499 N SER A 34 9.701 21.958 19.148 1.00 0.00 N ATOM 500 CA SER A 34 10.297 20.891 19.944 1.00 0.00 C ATOM 501 C SER A 34 11.477 20.261 19.210 1.00 0.00 C ATOM 502 O SER A 34 11.852 20.702 18.124 1.00 0.00 O ATOM 503 CB SER A 34 9.251 19.822 20.266 1.00 0.00 C ATOM 504 OG SER A 34 9.401 18.693 19.423 1.00 0.00 O ATOM 0 H SER A 34 9.634 21.753 18.151 1.00 0.00 H new ATOM 0 HA SER A 34 10.661 21.325 20.875 1.00 0.00 H new ATOM 0 HB2 SER A 34 9.347 19.517 21.308 1.00 0.00 H new ATOM 0 HB3 SER A 34 8.251 20.239 20.146 1.00 0.00 H new ATOM 0 HG SER A 34 8.519 18.394 19.117 1.00 0.00 H new ATOM 510 N GLU A 35 12.056 19.227 19.812 1.00 0.00 N ATOM 511 CA GLU A 35 13.194 18.536 19.217 1.00 0.00 C ATOM 512 C GLU A 35 12.807 17.125 18.783 1.00 0.00 C ATOM 513 O GLU A 35 13.652 16.233 18.713 1.00 0.00 O ATOM 514 CB GLU A 35 14.358 18.477 20.207 1.00 0.00 C ATOM 515 CG GLU A 35 13.980 17.889 21.556 1.00 0.00 C ATOM 516 CD GLU A 35 14.281 18.829 22.708 1.00 0.00 C ATOM 517 OE1 GLU A 35 15.307 19.537 22.643 1.00 0.00 O ATOM 518 OE2 GLU A 35 13.489 18.855 23.673 1.00 0.00 O ATOM 0 H GLU A 35 11.756 18.850 20.711 1.00 0.00 H new ATOM 0 HA GLU A 35 13.506 19.096 18.335 1.00 0.00 H new ATOM 0 HB2 GLU A 35 15.163 17.883 19.774 1.00 0.00 H new ATOM 0 HB3 GLU A 35 14.749 19.484 20.355 1.00 0.00 H new ATOM 0 HG2 GLU A 35 12.917 17.647 21.558 1.00 0.00 H new ATOM 0 HG3 GLU A 35 14.520 16.954 21.705 1.00 0.00 H new ATOM 525 N SER A 36 11.525 16.931 18.495 1.00 0.00 N ATOM 526 CA SER A 36 11.024 15.628 18.072 1.00 0.00 C ATOM 527 C SER A 36 10.357 15.720 16.703 1.00 0.00 C ATOM 528 O SER A 36 10.418 14.783 15.907 1.00 0.00 O ATOM 529 CB SER A 36 10.032 15.082 19.101 1.00 0.00 C ATOM 530 OG SER A 36 10.106 13.669 19.180 1.00 0.00 O ATOM 0 H SER A 36 10.813 17.660 18.547 1.00 0.00 H new ATOM 0 HA SER A 36 11.871 14.947 17.998 1.00 0.00 H new ATOM 0 HB2 SER A 36 10.242 15.516 20.079 1.00 0.00 H new ATOM 0 HB3 SER A 36 9.020 15.382 18.830 1.00 0.00 H new ATOM 0 HG SER A 36 9.464 13.344 19.845 1.00 0.00 H new ATOM 536 N TYR A 37 9.721 16.855 16.438 1.00 0.00 N ATOM 537 CA TYR A 37 9.040 17.070 15.166 1.00 0.00 C ATOM 538 C TYR A 37 10.025 17.506 14.087 1.00 0.00 C ATOM 539 O TYR A 37 10.724 18.509 14.235 1.00 0.00 O ATOM 540 CB TYR A 37 7.940 18.121 15.324 1.00 0.00 C ATOM 541 CG TYR A 37 6.913 17.770 16.376 1.00 0.00 C ATOM 542 CD1 TYR A 37 5.893 16.866 16.106 1.00 0.00 C ATOM 543 CD2 TYR A 37 6.962 18.342 17.642 1.00 0.00 C ATOM 544 CE1 TYR A 37 4.952 16.543 17.065 1.00 0.00 C ATOM 545 CE2 TYR A 37 6.026 18.024 18.607 1.00 0.00 C ATOM 546 CZ TYR A 37 5.023 17.124 18.313 1.00 0.00 C ATOM 547 OH TYR A 37 4.089 16.804 19.271 1.00 0.00 O ATOM 0 H TYR A 37 9.662 17.640 17.086 1.00 0.00 H new ATOM 0 HA TYR A 37 8.590 16.126 14.860 1.00 0.00 H new ATOM 0 HB2 TYR A 37 8.397 19.077 15.579 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.436 18.254 14.367 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.835 16.408 15.130 1.00 0.00 H new ATOM 0 HD2 TYR A 37 7.746 19.048 17.875 1.00 0.00 H new ATOM 0 HE1 TYR A 37 4.165 15.839 16.838 1.00 0.00 H new ATOM 0 HE2 TYR A 37 6.079 18.477 19.586 1.00 0.00 H new ATOM 0 HH TYR A 37 4.282 17.299 20.094 1.00 0.00 H new ATOM 557 N THR A 38 10.076 16.745 12.998 1.00 0.00 N ATOM 558 CA THR A 38 10.976 17.051 11.893 1.00 0.00 C ATOM 559 C THR A 38 10.196 17.406 10.632 1.00 0.00 C ATOM 560 O THR A 38 10.650 17.150 9.517 1.00 0.00 O ATOM 561 CB THR A 38 11.913 15.867 11.587 1.00 0.00 C ATOM 562 OG1 THR A 38 12.979 16.295 10.732 1.00 0.00 O ATOM 563 CG2 THR A 38 11.150 14.730 10.926 1.00 0.00 C ATOM 0 H THR A 38 9.504 15.912 12.858 1.00 0.00 H new ATOM 0 HA THR A 38 11.575 17.908 12.201 1.00 0.00 H new ATOM 0 HB THR A 38 12.326 15.506 12.529 1.00 0.00 H new ATOM 0 HG1 THR A 38 12.607 16.753 9.949 1.00 0.00 H new ATOM 0 HG21 THR A 38 11.832 13.906 10.720 1.00 0.00 H new ATOM 0 HG22 THR A 38 10.358 14.387 11.592 1.00 0.00 H new ATOM 0 HG23 THR A 38 10.712 15.081 9.992 1.00 0.00 H new ATOM 571 N GLY A 39 9.019 17.997 10.816 1.00 0.00 N ATOM 572 CA GLY A 39 8.196 18.378 9.683 1.00 0.00 C ATOM 573 C GLY A 39 6.910 19.062 10.105 1.00 0.00 C ATOM 574 O GLY A 39 6.607 19.150 11.294 1.00 0.00 O ATOM 0 H GLY A 39 8.621 18.218 11.729 1.00 0.00 H new ATOM 0 HA2 GLY A 39 8.763 19.045 9.034 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.957 17.491 9.097 1.00 0.00 H new ATOM 578 N GLY A 40 6.152 19.549 9.127 1.00 0.00 N ATOM 579 CA GLY A 40 4.902 20.224 9.424 1.00 0.00 C ATOM 580 C GLY A 40 4.357 20.985 8.232 1.00 0.00 C ATOM 581 O GLY A 40 5.116 21.434 7.373 1.00 0.00 O ATOM 0 H GLY A 40 6.381 19.488 8.135 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.165 19.490 9.751 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.054 20.915 10.254 1.00 0.00 H new ATOM 585 N PHE A 41 3.037 21.130 8.178 1.00 0.00 N ATOM 586 CA PHE A 41 2.391 21.840 7.080 1.00 0.00 C ATOM 587 C PHE A 41 1.331 22.805 7.606 1.00 0.00 C ATOM 588 O PHE A 41 0.972 22.769 8.783 1.00 0.00 O ATOM 589 CB PHE A 41 1.754 20.847 6.107 1.00 0.00 C ATOM 590 CG PHE A 41 2.702 20.347 5.054 1.00 0.00 C ATOM 591 CD1 PHE A 41 3.770 19.534 5.395 1.00 0.00 C ATOM 592 CD2 PHE A 41 2.525 20.691 3.724 1.00 0.00 C ATOM 593 CE1 PHE A 41 4.645 19.074 4.429 1.00 0.00 C ATOM 594 CE2 PHE A 41 3.396 20.234 2.753 1.00 0.00 C ATOM 595 CZ PHE A 41 4.456 19.423 3.106 1.00 0.00 C ATOM 0 H PHE A 41 2.394 20.766 8.881 1.00 0.00 H new ATOM 0 HA PHE A 41 3.153 22.415 6.554 1.00 0.00 H new ATOM 0 HB2 PHE A 41 1.367 19.997 6.669 1.00 0.00 H new ATOM 0 HB3 PHE A 41 0.902 21.322 5.621 1.00 0.00 H new ATOM 0 HD1 PHE A 41 3.921 19.256 6.428 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.696 21.324 3.442 1.00 0.00 H new ATOM 0 HE1 PHE A 41 5.475 18.442 4.708 1.00 0.00 H new ATOM 0 HE2 PHE A 41 3.248 20.511 1.720 1.00 0.00 H new ATOM 0 HZ PHE A 41 5.136 19.062 2.349 1.00 0.00 H new ATOM 605 N CYS A 42 0.835 23.667 6.725 1.00 0.00 N ATOM 606 CA CYS A 42 -0.182 24.642 7.097 1.00 0.00 C ATOM 607 C CYS A 42 -1.458 24.434 6.288 1.00 0.00 C ATOM 608 O CYS A 42 -1.407 24.106 5.103 1.00 0.00 O ATOM 609 CB CYS A 42 0.343 26.064 6.885 1.00 0.00 C ATOM 610 SG CYS A 42 0.794 26.927 8.425 1.00 0.00 S ATOM 0 H CYS A 42 1.122 23.710 5.747 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.415 24.501 8.152 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.216 26.024 6.234 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.417 26.646 6.364 1.00 0.00 H new ATOM 615 N ASN A 43 -2.602 24.626 6.937 1.00 0.00 N ATOM 616 CA ASN A 43 -3.892 24.458 6.278 1.00 0.00 C ATOM 617 C ASN A 43 -4.911 25.460 6.813 1.00 0.00 C ATOM 618 O ASN A 43 -5.118 25.566 8.022 1.00 0.00 O ATOM 619 CB ASN A 43 -4.410 23.032 6.478 1.00 0.00 C ATOM 620 CG ASN A 43 -5.332 22.590 5.359 1.00 0.00 C ATOM 621 OD1 ASN A 43 -5.559 23.325 4.399 1.00 0.00 O ATOM 622 ND2 ASN A 43 -5.870 21.381 5.479 1.00 0.00 N ATOM 0 H ASN A 43 -2.662 24.898 7.918 1.00 0.00 H new ATOM 0 HA ASN A 43 -3.753 24.641 5.212 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -3.565 22.347 6.541 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -4.941 22.971 7.428 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -6.499 21.029 4.758 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -5.654 20.805 6.293 1.00 0.00 H new ATOM 629 N GLY A 44 -5.545 26.195 5.904 1.00 0.00 N ATOM 630 CA GLY A 44 -6.534 27.179 6.304 1.00 0.00 C ATOM 631 C GLY A 44 -7.949 26.639 6.235 1.00 0.00 C ATOM 632 O GLY A 44 -8.472 26.387 5.150 1.00 0.00 O ATOM 0 H GLY A 44 -5.391 26.126 4.898 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.323 27.509 7.321 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -6.451 28.055 5.661 1.00 0.00 H new ATOM 636 N ARG A 45 -8.569 26.460 7.397 1.00 0.00 N ATOM 637 CA ARG A 45 -9.931 25.943 7.464 1.00 0.00 C ATOM 638 C ARG A 45 -10.717 26.628 8.578 1.00 0.00 C ATOM 639 O ARG A 45 -10.152 27.224 9.495 1.00 0.00 O ATOM 640 CB ARG A 45 -9.915 24.431 7.692 1.00 0.00 C ATOM 641 CG ARG A 45 -9.871 23.621 6.406 1.00 0.00 C ATOM 642 CD ARG A 45 -10.216 22.161 6.655 1.00 0.00 C ATOM 643 NE ARG A 45 -9.641 21.282 5.640 1.00 0.00 N ATOM 644 CZ ARG A 45 -10.074 21.226 4.386 1.00 0.00 C ATOM 645 NH1 ARG A 45 -11.081 21.994 3.994 1.00 0.00 N ATOM 646 NH2 ARG A 45 -9.499 20.401 3.521 1.00 0.00 N ATOM 0 H ARG A 45 -8.150 26.665 8.304 1.00 0.00 H new ATOM 0 HA ARG A 45 -10.421 26.154 6.513 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -9.050 24.173 8.303 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -10.802 24.148 8.259 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -10.571 24.043 5.685 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -8.877 23.691 5.965 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -9.852 21.865 7.639 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -11.299 22.041 6.667 1.00 0.00 H new ATOM 0 HE ARG A 45 -8.864 20.678 5.909 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -11.525 22.630 4.656 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -11.412 21.949 3.030 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -8.724 19.809 3.819 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -9.832 20.359 2.558 1.00 0.00 H new ATOM 660 N PRO A 46 -12.054 26.543 8.497 1.00 0.00 N ATOM 661 CA PRO A 46 -12.947 27.149 9.490 1.00 0.00 C ATOM 662 C PRO A 46 -12.884 26.436 10.837 1.00 0.00 C ATOM 663 O PRO A 46 -12.668 25.227 10.917 1.00 0.00 O ATOM 664 CB PRO A 46 -14.334 26.988 8.863 1.00 0.00 C ATOM 665 CG PRO A 46 -14.205 25.816 7.954 1.00 0.00 C ATOM 666 CD PRO A 46 -12.796 25.849 7.431 1.00 0.00 C ATOM 0 HA PRO A 46 -12.678 28.184 9.704 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -15.095 26.817 9.624 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -14.627 27.884 8.315 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -14.401 24.886 8.487 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -14.925 25.874 7.138 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -12.408 24.845 7.259 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -12.731 26.383 6.483 1.00 0.00 H new ATOM 674 N PRO A 47 -13.079 27.201 11.921 1.00 0.00 N ATOM 675 CA PRO A 47 -13.338 28.642 11.838 1.00 0.00 C ATOM 676 C PRO A 47 -12.111 29.425 11.385 1.00 0.00 C ATOM 677 O PRO A 47 -12.189 30.247 10.471 1.00 0.00 O ATOM 678 CB PRO A 47 -13.713 29.018 13.273 1.00 0.00 C ATOM 679 CG PRO A 47 -13.052 27.986 14.121 1.00 0.00 C ATOM 680 CD PRO A 47 -13.062 26.719 13.312 1.00 0.00 C ATOM 0 HA PRO A 47 -14.111 28.876 11.106 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -13.363 30.019 13.524 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -14.794 29.013 13.414 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -12.033 28.281 14.372 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -13.586 27.853 15.062 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -12.183 26.107 13.514 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -13.936 26.107 13.536 1.00 0.00 H new ATOM 688 N PHE A 48 -10.978 29.166 12.029 1.00 0.00 N ATOM 689 CA PHE A 48 -9.733 29.848 11.692 1.00 0.00 C ATOM 690 C PHE A 48 -8.682 28.854 11.207 1.00 0.00 C ATOM 691 O PHE A 48 -8.782 27.653 11.462 1.00 0.00 O ATOM 692 CB PHE A 48 -9.204 30.616 12.905 1.00 0.00 C ATOM 693 CG PHE A 48 -9.472 32.093 12.843 1.00 0.00 C ATOM 694 CD1 PHE A 48 -9.132 32.825 11.716 1.00 0.00 C ATOM 695 CD2 PHE A 48 -10.064 32.749 13.910 1.00 0.00 C ATOM 696 CE1 PHE A 48 -9.377 34.184 11.657 1.00 0.00 C ATOM 697 CE2 PHE A 48 -10.312 34.107 13.856 1.00 0.00 C ATOM 698 CZ PHE A 48 -9.968 34.826 12.728 1.00 0.00 C ATOM 0 H PHE A 48 -10.896 28.489 12.787 1.00 0.00 H new ATOM 0 HA PHE A 48 -9.940 30.552 10.886 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -9.659 30.210 13.809 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -8.129 30.453 12.988 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -8.671 32.328 10.875 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -10.335 32.192 14.795 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -9.107 34.744 10.774 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -10.774 34.606 14.695 1.00 0.00 H new ATOM 0 HZ PHE A 48 -10.161 35.888 12.683 1.00 0.00 H new ATOM 708 N LYS A 49 -7.674 29.362 10.507 1.00 0.00 N ATOM 709 CA LYS A 49 -6.603 28.522 9.986 1.00 0.00 C ATOM 710 C LYS A 49 -5.971 27.693 11.099 1.00 0.00 C ATOM 711 O LYS A 49 -6.060 28.047 12.275 1.00 0.00 O ATOM 712 CB LYS A 49 -5.535 29.383 9.307 1.00 0.00 C ATOM 713 CG LYS A 49 -5.982 29.974 7.982 1.00 0.00 C ATOM 714 CD LYS A 49 -6.490 31.396 8.148 1.00 0.00 C ATOM 715 CE LYS A 49 -5.423 32.303 8.743 1.00 0.00 C ATOM 716 NZ LYS A 49 -5.152 33.483 7.876 1.00 0.00 N ATOM 0 H LYS A 49 -7.576 30.353 10.287 1.00 0.00 H new ATOM 0 HA LYS A 49 -7.034 27.842 9.251 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -5.252 30.193 9.979 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -4.643 28.778 9.143 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -5.149 29.964 7.279 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -6.769 29.354 7.553 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -6.803 31.787 7.180 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -7.370 31.396 8.792 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -5.743 32.642 9.728 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -4.502 31.737 8.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -4.140 33.718 7.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -5.418 33.262 6.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -5.709 34.295 8.211 1.00 0.00 H new ATOM 730 N GLN A 50 -5.333 26.590 10.721 1.00 0.00 N ATOM 731 CA GLN A 50 -4.686 25.712 11.689 1.00 0.00 C ATOM 732 C GLN A 50 -3.354 25.199 11.153 1.00 0.00 C ATOM 733 O GLN A 50 -3.176 25.047 9.944 1.00 0.00 O ATOM 734 CB GLN A 50 -5.599 24.534 12.031 1.00 0.00 C ATOM 735 CG GLN A 50 -5.018 23.597 13.078 1.00 0.00 C ATOM 736 CD GLN A 50 -4.444 22.331 12.473 1.00 0.00 C ATOM 737 OE1 GLN A 50 -4.283 22.228 11.256 1.00 0.00 O ATOM 738 NE2 GLN A 50 -4.131 21.359 13.321 1.00 0.00 N ATOM 0 H GLN A 50 -5.250 26.283 9.752 1.00 0.00 H new ATOM 0 HA GLN A 50 -4.495 26.289 12.594 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -6.554 24.918 12.389 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -5.803 23.968 11.122 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -4.237 24.117 13.632 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -5.795 23.333 13.795 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -4.281 21.487 14.322 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -3.740 20.484 12.972 1.00 0.00 H new ATOM 747 N CYS A 51 -2.419 24.935 12.059 1.00 0.00 N ATOM 748 CA CYS A 51 -1.102 24.439 11.679 1.00 0.00 C ATOM 749 C CYS A 51 -0.902 23.003 12.155 1.00 0.00 C ATOM 750 O CYS A 51 -1.272 22.653 13.276 1.00 0.00 O ATOM 751 CB CYS A 51 -0.008 25.338 12.260 1.00 0.00 C ATOM 752 SG CYS A 51 1.634 25.089 11.512 1.00 0.00 S ATOM 0 H CYS A 51 -2.549 25.057 13.063 1.00 0.00 H new ATOM 0 HA CYS A 51 -1.036 24.454 10.591 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -0.301 26.380 12.129 1.00 0.00 H new ATOM 0 HB3 CYS A 51 0.062 25.159 13.333 1.00 0.00 H new ATOM 757 N PHE A 52 -0.313 22.177 11.297 1.00 0.00 N ATOM 758 CA PHE A 52 -0.065 20.780 11.629 1.00 0.00 C ATOM 759 C PHE A 52 1.427 20.463 11.568 1.00 0.00 C ATOM 760 O PHE A 52 2.158 21.020 10.749 1.00 0.00 O ATOM 761 CB PHE A 52 -0.831 19.862 10.674 1.00 0.00 C ATOM 762 CG PHE A 52 -1.867 19.017 11.358 1.00 0.00 C ATOM 763 CD1 PHE A 52 -1.516 18.178 12.404 1.00 0.00 C ATOM 764 CD2 PHE A 52 -3.192 19.060 10.956 1.00 0.00 C ATOM 765 CE1 PHE A 52 -2.468 17.399 13.035 1.00 0.00 C ATOM 766 CE2 PHE A 52 -4.148 18.283 11.583 1.00 0.00 C ATOM 767 CZ PHE A 52 -3.785 17.452 12.624 1.00 0.00 C ATOM 0 H PHE A 52 0.001 22.451 10.366 1.00 0.00 H new ATOM 0 HA PHE A 52 -0.415 20.608 12.647 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -1.316 20.469 9.910 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -0.123 19.211 10.162 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -0.487 18.132 12.730 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -3.482 19.709 10.143 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -2.182 16.749 13.849 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -5.177 18.326 11.259 1.00 0.00 H new ATOM 0 HZ PHE A 52 -4.530 16.844 13.116 1.00 0.00 H new ATOM 777 N CYS A 53 1.872 19.566 12.441 1.00 0.00 N ATOM 778 CA CYS A 53 3.275 19.175 12.489 1.00 0.00 C ATOM 779 C CYS A 53 3.436 17.688 12.186 1.00 0.00 C ATOM 780 O CYS A 53 2.481 16.916 12.279 1.00 0.00 O ATOM 781 CB CYS A 53 3.868 19.493 13.863 1.00 0.00 C ATOM 782 SG CYS A 53 3.611 21.214 14.404 1.00 0.00 S ATOM 0 H CYS A 53 1.280 19.096 13.126 1.00 0.00 H new ATOM 0 HA CYS A 53 3.811 19.743 11.729 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.428 18.822 14.601 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.938 19.286 13.842 1.00 0.00 H new ATOM 787 N THR A 54 4.652 17.292 11.821 1.00 0.00 N ATOM 788 CA THR A 54 4.939 15.899 11.503 1.00 0.00 C ATOM 789 C THR A 54 6.257 15.454 12.125 1.00 0.00 C ATOM 790 O THR A 54 7.220 16.219 12.181 1.00 0.00 O ATOM 791 CB THR A 54 5.000 15.672 9.981 1.00 0.00 C ATOM 792 OG1 THR A 54 5.950 16.566 9.390 1.00 0.00 O ATOM 793 CG2 THR A 54 3.634 15.884 9.347 1.00 0.00 C ATOM 0 H THR A 54 5.454 17.917 11.738 1.00 0.00 H new ATOM 0 HA THR A 54 4.125 15.305 11.919 1.00 0.00 H new ATOM 0 HB THR A 54 5.310 14.643 9.802 1.00 0.00 H new ATOM 0 HG1 THR A 54 5.984 16.414 8.422 1.00 0.00 H new ATOM 0 HG21 THR A 54 3.702 15.718 8.272 1.00 0.00 H new ATOM 0 HG22 THR A 54 2.920 15.182 9.778 1.00 0.00 H new ATOM 0 HG23 THR A 54 3.299 16.904 9.536 1.00 0.00 H new ATOM 801 N LYS A 55 6.295 14.210 12.592 1.00 0.00 N ATOM 802 CA LYS A 55 7.497 13.661 13.209 1.00 0.00 C ATOM 803 C LYS A 55 7.642 12.176 12.890 1.00 0.00 C ATOM 804 O LYS A 55 6.681 11.499 12.523 1.00 0.00 O ATOM 805 CB LYS A 55 7.456 13.866 14.725 1.00 0.00 C ATOM 806 CG LYS A 55 6.710 12.770 15.467 1.00 0.00 C ATOM 807 CD LYS A 55 6.457 13.150 16.917 1.00 0.00 C ATOM 808 CE LYS A 55 6.331 11.920 17.802 1.00 0.00 C ATOM 809 NZ LYS A 55 4.934 11.719 18.276 1.00 0.00 N ATOM 0 H LYS A 55 5.507 13.563 12.555 1.00 0.00 H new ATOM 0 HA LYS A 55 8.359 14.189 12.800 1.00 0.00 H new ATOM 0 HB2 LYS A 55 8.477 13.920 15.104 1.00 0.00 H new ATOM 0 HB3 LYS A 55 6.985 14.825 14.941 1.00 0.00 H new ATOM 0 HG2 LYS A 55 5.760 12.575 14.970 1.00 0.00 H new ATOM 0 HG3 LYS A 55 7.286 11.846 15.427 1.00 0.00 H new ATOM 0 HD2 LYS A 55 7.273 13.777 17.278 1.00 0.00 H new ATOM 0 HD3 LYS A 55 5.545 13.743 16.985 1.00 0.00 H new ATOM 0 HE2 LYS A 55 6.657 11.039 17.249 1.00 0.00 H new ATOM 0 HE3 LYS A 55 6.995 12.021 18.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 4.890 10.871 18.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 4.631 12.548 18.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 4.304 11.597 17.458 1.00 0.00 H new ATOM 823 N PRO A 56 8.870 11.656 13.035 1.00 0.00 N ATOM 824 CA PRO A 56 9.168 10.246 12.769 1.00 0.00 C ATOM 825 C PRO A 56 8.546 9.316 13.805 1.00 0.00 C ATOM 826 O PRO A 56 8.885 9.372 14.987 1.00 0.00 O ATOM 827 CB PRO A 56 10.696 10.186 12.845 1.00 0.00 C ATOM 828 CG PRO A 56 11.076 11.325 13.727 1.00 0.00 C ATOM 829 CD PRO A 56 10.061 12.405 13.469 1.00 0.00 C ATOM 0 HA PRO A 56 8.762 9.917 11.812 1.00 0.00 H new ATOM 0 HB2 PRO A 56 11.035 9.236 13.257 1.00 0.00 H new ATOM 0 HB3 PRO A 56 11.146 10.283 11.857 1.00 0.00 H new ATOM 0 HG2 PRO A 56 11.070 11.026 14.775 1.00 0.00 H new ATOM 0 HG3 PRO A 56 12.084 11.674 13.501 1.00 0.00 H new ATOM 0 HD2 PRO A 56 9.862 12.992 14.366 1.00 0.00 H new ATOM 0 HD3 PRO A 56 10.400 13.100 12.701 1.00 0.00 H new ATOM 837 N CYS A 57 7.634 8.461 13.354 1.00 0.00 N ATOM 838 CA CYS A 57 6.964 7.519 14.242 1.00 0.00 C ATOM 839 C CYS A 57 7.962 6.532 14.841 1.00 0.00 C ATOM 840 O CYS A 57 9.080 6.384 14.345 1.00 0.00 O ATOM 841 CB CYS A 57 5.872 6.760 13.485 1.00 0.00 C ATOM 842 SG CYS A 57 4.829 7.817 12.429 1.00 0.00 S ATOM 0 H CYS A 57 7.342 8.401 12.378 1.00 0.00 H new ATOM 0 HA CYS A 57 6.508 8.086 15.054 1.00 0.00 H new ATOM 0 HB2 CYS A 57 6.339 5.994 12.866 1.00 0.00 H new ATOM 0 HB3 CYS A 57 5.237 6.244 14.205 1.00 0.00 H new