USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 330 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 51 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 52 HIS :FLIP no HD1:sc= -3.86! C(o=-5.8!,f=-3.9!) USER MOD Set 2.1: A 33 ASN : amide:sc= -1.74 K(o=-2.2,f=-7.3!) USER MOD Set 2.2: A 35 CYS SG : rot 180:sc= -0.433 USER MOD Single : A 5 SER OG : rot -16:sc= 0.715 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= -0.476 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= -0.82 USER MOD Single : A 26 SER OG : rot -85:sc= 1.2 USER MOD Single : A 28 ASN :FLIP amide:sc= -0.488 F(o=-2.3,f=-0.49) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.878 USER MOD Single : A 31 TYR OH : rot 113:sc= -0.698 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 ASN : amide:sc= -4.24 X(o=-4.2,f=-4.1!) USER MOD Single : A 44 SER OG : rot 44:sc= 0.0166 USER MOD Single : A 45 ASN : amide:sc= -0.411 X(o=-0.41,f=-0.036) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot -22:sc= 0.617 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N SER A 5 2.500 10.165 -4.308 1.00 0.00 N ATOM 59 CA SER A 5 3.120 8.848 -4.329 1.00 0.00 C ATOM 60 C SER A 5 2.969 8.169 -2.970 1.00 0.00 C ATOM 61 O SER A 5 2.169 8.598 -2.138 1.00 0.00 O ATOM 62 CB SER A 5 4.583 8.923 -4.747 1.00 0.00 C ATOM 63 OG SER A 5 5.068 10.253 -4.700 1.00 0.00 O ATOM 0 HA SER A 5 2.604 8.245 -5.076 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.183 8.292 -4.091 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.695 8.529 -5.757 1.00 0.00 H new ATOM 0 HG SER A 5 4.312 10.875 -4.657 1.00 0.00 H new ATOM 69 N VAL A 6 3.556 6.979 -2.861 1.00 0.00 N ATOM 70 CA VAL A 6 3.270 6.089 -1.742 1.00 0.00 C ATOM 71 C VAL A 6 4.564 5.504 -1.188 1.00 0.00 C ATOM 72 O VAL A 6 5.412 5.014 -1.933 1.00 0.00 O ATOM 73 CB VAL A 6 2.241 5.018 -2.158 1.00 0.00 C ATOM 74 CG1 VAL A 6 1.685 4.247 -0.966 1.00 0.00 C ATOM 75 CG2 VAL A 6 1.117 5.612 -2.991 1.00 0.00 C ATOM 0 H VAL A 6 4.230 6.611 -3.532 1.00 0.00 H new ATOM 0 HA VAL A 6 2.814 6.654 -0.929 1.00 0.00 H new ATOM 0 HB VAL A 6 2.780 4.303 -2.779 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.966 3.506 -1.315 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.500 3.744 -0.446 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.191 4.939 -0.284 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.413 4.826 -3.265 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.600 6.377 -2.412 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.531 6.059 -3.895 1.00 0.00 H new ATOM 85 N ASP A 7 4.806 5.781 0.094 1.00 0.00 N ATOM 86 CA ASP A 7 5.976 5.237 0.771 1.00 0.00 C ATOM 87 C ASP A 7 5.792 3.749 1.036 1.00 0.00 C ATOM 88 O ASP A 7 5.502 3.329 2.155 1.00 0.00 O ATOM 89 CB ASP A 7 6.341 6.056 2.007 1.00 0.00 C ATOM 90 CG ASP A 7 7.795 5.913 2.414 1.00 0.00 C ATOM 91 OD1 ASP A 7 8.088 4.891 3.072 1.00 0.00 O ATOM 92 OD2 ASP A 7 8.637 6.755 2.068 1.00 0.00 O ATOM 0 H ASP A 7 4.213 6.372 0.676 1.00 0.00 H new ATOM 0 HA ASP A 7 6.842 5.323 0.115 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.127 7.107 1.814 1.00 0.00 H new ATOM 0 HB3 ASP A 7 5.706 5.749 2.838 1.00 0.00 H new ATOM 97 N CYS A 8 6.039 2.951 0.002 1.00 0.00 N ATOM 98 CA CYS A 8 6.027 1.500 0.142 1.00 0.00 C ATOM 99 C CYS A 8 7.452 0.964 0.190 1.00 0.00 C ATOM 100 O CYS A 8 7.744 -0.128 -0.291 1.00 0.00 O ATOM 101 CB CYS A 8 5.211 0.846 -0.971 1.00 0.00 C ATOM 102 SG CYS A 8 3.507 1.439 -1.100 1.00 0.00 S ATOM 0 H CYS A 8 6.249 3.284 -0.939 1.00 0.00 H new ATOM 0 HA CYS A 8 5.541 1.245 1.084 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.715 1.017 -1.922 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.196 -0.232 -0.808 1.00 0.00 H new ATOM 107 N SER A 9 8.298 1.677 0.935 1.00 0.00 N ATOM 108 CA SER A 9 9.699 1.297 1.056 1.00 0.00 C ATOM 109 C SER A 9 9.902 0.412 2.284 1.00 0.00 C ATOM 110 O SER A 9 10.382 0.865 3.325 1.00 0.00 O ATOM 111 CB SER A 9 10.612 2.512 1.078 1.00 0.00 C ATOM 112 OG SER A 9 10.085 3.574 0.304 1.00 0.00 O ATOM 0 H SER A 9 8.037 2.513 1.458 1.00 0.00 H new ATOM 0 HA SER A 9 9.973 0.720 0.173 1.00 0.00 H new ATOM 0 HB2 SER A 9 10.751 2.845 2.107 1.00 0.00 H new ATOM 0 HB3 SER A 9 11.595 2.236 0.697 1.00 0.00 H new ATOM 0 HG SER A 9 10.695 4.340 0.341 1.00 0.00 H new ATOM 118 N GLU A 10 9.186 -0.717 2.267 1.00 0.00 N ATOM 119 CA GLU A 10 9.152 -1.620 3.409 1.00 0.00 C ATOM 120 C GLU A 10 8.379 -2.892 3.026 1.00 0.00 C ATOM 121 O GLU A 10 8.860 -4.002 3.280 1.00 0.00 O ATOM 122 CB GLU A 10 8.468 -0.893 4.569 1.00 0.00 C ATOM 123 CG GLU A 10 7.744 -1.524 5.615 1.00 0.00 C ATOM 124 CD GLU A 10 7.045 -0.632 6.597 1.00 0.00 C ATOM 125 OE1 GLU A 10 7.557 -0.200 7.616 1.00 0.00 O ATOM 126 OE2 GLU A 10 5.847 -0.443 6.292 1.00 0.00 O ATOM 0 H GLU A 10 8.624 -1.022 1.472 1.00 0.00 H new ATOM 0 HA GLU A 10 10.159 -1.911 3.708 1.00 0.00 H new ATOM 0 HB2 GLU A 10 9.248 -0.308 5.056 1.00 0.00 H new ATOM 0 HB3 GLU A 10 7.777 -0.185 4.112 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.999 -2.179 5.163 1.00 0.00 H new ATOM 0 HG3 GLU A 10 8.435 -2.160 6.168 1.00 0.00 H new ATOM 133 N TYR A 11 7.508 -2.718 2.032 1.00 0.00 N ATOM 134 CA TYR A 11 6.917 -3.830 1.307 1.00 0.00 C ATOM 135 C TYR A 11 8.005 -4.700 0.668 1.00 0.00 C ATOM 136 O TYR A 11 9.116 -4.212 0.429 1.00 0.00 O ATOM 137 CB TYR A 11 5.937 -3.314 0.228 1.00 0.00 C ATOM 138 CG TYR A 11 4.695 -2.659 0.793 1.00 0.00 C ATOM 139 CD1 TYR A 11 4.773 -1.374 1.343 1.00 0.00 C ATOM 140 CD2 TYR A 11 3.544 -3.408 1.062 1.00 0.00 C ATOM 141 CE1 TYR A 11 3.651 -0.758 1.890 1.00 0.00 C ATOM 142 CE2 TYR A 11 2.419 -2.817 1.637 1.00 0.00 C ATOM 143 CZ TYR A 11 2.484 -1.491 2.062 1.00 0.00 C ATOM 144 OH TYR A 11 1.422 -0.873 2.659 1.00 0.00 O ATOM 0 H TYR A 11 7.196 -1.801 1.711 1.00 0.00 H new ATOM 0 HA TYR A 11 6.361 -4.442 2.017 1.00 0.00 H new ATOM 0 HB2 TYR A 11 6.457 -2.598 -0.408 1.00 0.00 H new ATOM 0 HB3 TYR A 11 5.639 -4.148 -0.408 1.00 0.00 H new ATOM 0 HD1 TYR A 11 5.719 -0.852 1.343 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.526 -4.461 0.821 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.688 0.282 2.178 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.506 -3.382 1.752 1.00 0.00 H new ATOM 0 HH TYR A 11 0.670 -1.498 2.716 1.00 0.00 H new ATOM 154 N PRO A 12 7.707 -5.953 0.310 1.00 0.00 N ATOM 155 CA PRO A 12 6.340 -6.481 0.324 1.00 0.00 C ATOM 156 C PRO A 12 5.989 -6.937 1.731 1.00 0.00 C ATOM 157 O PRO A 12 6.742 -7.684 2.363 1.00 0.00 O ATOM 158 CB PRO A 12 6.503 -7.487 -0.812 1.00 0.00 C ATOM 159 CG PRO A 12 7.990 -7.781 -0.920 1.00 0.00 C ATOM 160 CD PRO A 12 8.718 -6.933 0.107 1.00 0.00 C ATOM 0 HA PRO A 12 5.477 -5.842 0.141 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.942 -8.398 -0.606 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.119 -7.081 -1.748 1.00 0.00 H new ATOM 0 HG2 PRO A 12 8.182 -8.839 -0.744 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.350 -7.555 -1.924 1.00 0.00 H new ATOM 0 HD2 PRO A 12 8.965 -7.484 1.015 1.00 0.00 H new ATOM 0 HD3 PRO A 12 9.649 -6.511 -0.273 1.00 0.00 H new ATOM 168 N LYS A 13 4.751 -6.659 2.136 1.00 0.00 N ATOM 169 CA LYS A 13 4.167 -7.303 3.309 1.00 0.00 C ATOM 170 C LYS A 13 3.694 -8.712 2.949 1.00 0.00 C ATOM 171 O LYS A 13 3.151 -8.919 1.857 1.00 0.00 O ATOM 172 CB LYS A 13 2.991 -6.507 3.868 1.00 0.00 C ATOM 173 CG LYS A 13 2.971 -6.415 5.394 1.00 0.00 C ATOM 174 CD LYS A 13 2.412 -5.098 5.903 1.00 0.00 C ATOM 175 CE LYS A 13 2.433 -4.944 7.369 1.00 0.00 C ATOM 176 NZ LYS A 13 3.636 -4.242 7.834 1.00 0.00 N ATOM 0 H LYS A 13 4.135 -5.993 1.670 1.00 0.00 H new ATOM 0 HA LYS A 13 4.941 -7.350 4.075 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.018 -5.499 3.454 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.062 -6.965 3.530 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.375 -7.235 5.794 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.985 -6.544 5.773 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.980 -4.282 5.458 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.384 -4.997 5.556 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.547 -4.395 7.688 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.384 -5.927 7.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.609 -4.156 8.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.481 -4.779 7.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.671 -3.294 7.409 1.00 0.00 H new ATOM 257 N GLU A 19 -6.731 -4.011 4.207 1.00 0.00 N ATOM 258 CA GLU A 19 -8.153 -3.937 3.822 1.00 0.00 C ATOM 259 C GLU A 19 -8.280 -3.296 2.449 1.00 0.00 C ATOM 260 O GLU A 19 -7.283 -2.984 1.798 1.00 0.00 O ATOM 261 CB GLU A 19 -8.863 -3.115 4.902 1.00 0.00 C ATOM 262 CG GLU A 19 -10.027 -2.332 4.688 1.00 0.00 C ATOM 263 CD GLU A 19 -10.238 -1.160 5.601 1.00 0.00 C ATOM 264 OE1 GLU A 19 -9.771 -1.073 6.723 1.00 0.00 O ATOM 265 OE2 GLU A 19 -10.854 -0.230 5.037 1.00 0.00 O ATOM 0 HA GLU A 19 -8.607 -4.926 3.753 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.115 -3.817 5.697 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.112 -2.434 5.304 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -10.003 -1.962 3.663 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.895 -2.986 4.771 1.00 0.00 H new ATOM 271 N TYR A 20 -9.505 -3.308 1.924 1.00 0.00 N ATOM 272 CA TYR A 20 -9.765 -2.822 0.583 1.00 0.00 C ATOM 273 C TYR A 20 -9.645 -1.289 0.542 1.00 0.00 C ATOM 274 O TYR A 20 -10.358 -0.606 1.287 1.00 0.00 O ATOM 275 CB TYR A 20 -11.155 -3.254 0.073 1.00 0.00 C ATOM 276 CG TYR A 20 -11.456 -2.790 -1.342 1.00 0.00 C ATOM 277 CD1 TYR A 20 -11.723 -1.445 -1.617 1.00 0.00 C ATOM 278 CD2 TYR A 20 -11.198 -3.638 -2.420 1.00 0.00 C ATOM 279 CE1 TYR A 20 -11.797 -0.974 -2.927 1.00 0.00 C ATOM 280 CE2 TYR A 20 -11.293 -3.192 -3.734 1.00 0.00 C ATOM 281 CZ TYR A 20 -11.618 -1.866 -3.984 1.00 0.00 C ATOM 282 OH TYR A 20 -11.796 -1.484 -5.285 1.00 0.00 O ATOM 0 H TYR A 20 -10.331 -3.652 2.414 1.00 0.00 H new ATOM 0 HA TYR A 20 -9.018 -3.265 -0.076 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -11.225 -4.341 0.112 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -11.918 -2.861 0.745 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -11.875 -0.757 -0.798 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -10.918 -4.664 -2.230 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -11.991 0.071 -3.121 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -11.115 -3.872 -4.554 1.00 0.00 H new ATOM 0 HH TYR A 20 -11.624 -2.246 -5.876 1.00 0.00 H new ATOM 292 N ARG A 21 -9.137 -0.800 -0.588 1.00 0.00 N ATOM 293 CA ARG A 21 -9.417 0.558 -1.045 1.00 0.00 C ATOM 294 C ARG A 21 -8.631 0.833 -2.338 1.00 0.00 C ATOM 295 O ARG A 21 -7.539 0.297 -2.517 1.00 0.00 O ATOM 296 CB ARG A 21 -9.069 1.606 0.010 1.00 0.00 C ATOM 297 CG ARG A 21 -7.683 1.467 0.623 1.00 0.00 C ATOM 298 CD ARG A 21 -6.791 2.596 0.231 1.00 0.00 C ATOM 299 NE ARG A 21 -7.427 3.892 0.427 1.00 0.00 N ATOM 300 CZ ARG A 21 -6.785 5.052 0.271 1.00 0.00 C ATOM 301 NH1 ARG A 21 -5.571 5.108 -0.266 1.00 0.00 N ATOM 302 NH2 ARG A 21 -7.399 6.185 0.613 1.00 0.00 N ATOM 0 H ARG A 21 -8.524 -1.330 -1.208 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.488 0.633 -1.233 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -9.153 2.595 -0.441 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -9.809 1.556 0.808 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -7.767 1.430 1.709 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.238 0.524 0.306 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.873 2.551 0.816 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -6.508 2.487 -0.816 1.00 0.00 H new ATOM 0 HE ARG A 21 -8.411 3.914 0.696 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.108 4.252 -0.570 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.102 6.007 -0.374 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -8.347 6.158 0.988 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.921 7.079 0.499 1.00 0.00 H new ATOM 316 N PRO A 22 -9.279 1.406 -3.365 1.00 0.00 N ATOM 317 CA PRO A 22 -8.824 1.333 -4.758 1.00 0.00 C ATOM 318 C PRO A 22 -7.777 2.400 -5.006 1.00 0.00 C ATOM 319 O PRO A 22 -7.977 3.580 -4.710 1.00 0.00 O ATOM 320 CB PRO A 22 -10.207 1.408 -5.404 1.00 0.00 C ATOM 321 CG PRO A 22 -11.095 2.150 -4.419 1.00 0.00 C ATOM 322 CD PRO A 22 -10.333 2.315 -3.116 1.00 0.00 C ATOM 0 HA PRO A 22 -8.267 0.479 -5.144 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -10.163 1.931 -6.359 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -10.597 0.410 -5.605 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -11.375 3.124 -4.820 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -12.019 1.597 -4.250 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -9.982 3.335 -2.959 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -10.927 2.044 -2.243 1.00 0.00 H new ATOM 330 N LEU A 23 -6.688 2.004 -5.665 1.00 0.00 N ATOM 331 CA LEU A 23 -5.746 2.960 -6.231 1.00 0.00 C ATOM 332 C LEU A 23 -5.744 2.847 -7.759 1.00 0.00 C ATOM 333 O LEU A 23 -6.403 1.963 -8.314 1.00 0.00 O ATOM 334 CB LEU A 23 -4.370 2.705 -5.599 1.00 0.00 C ATOM 335 CG LEU A 23 -4.337 2.236 -4.159 1.00 0.00 C ATOM 336 CD1 LEU A 23 -3.288 1.147 -3.961 1.00 0.00 C ATOM 337 CD2 LEU A 23 -4.031 3.421 -3.249 1.00 0.00 C ATOM 0 H LEU A 23 -6.439 1.027 -5.818 1.00 0.00 H new ATOM 0 HA LEU A 23 -6.033 3.987 -6.005 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.854 1.962 -6.207 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -3.793 3.628 -5.665 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.311 1.817 -3.907 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.286 0.829 -2.918 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.523 0.295 -4.600 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.305 1.537 -4.223 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.007 3.087 -2.212 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.063 3.845 -3.516 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.804 4.180 -3.367 1.00 0.00 H new ATOM 349 N CYS A 24 -4.779 3.522 -8.380 1.00 0.00 N ATOM 350 CA CYS A 24 -4.347 3.155 -9.734 1.00 0.00 C ATOM 351 C CYS A 24 -2.824 3.124 -9.789 1.00 0.00 C ATOM 352 O CYS A 24 -2.175 4.157 -9.946 1.00 0.00 O ATOM 353 CB CYS A 24 -4.938 4.101 -10.772 1.00 0.00 C ATOM 354 SG CYS A 24 -4.756 3.548 -12.486 1.00 0.00 S ATOM 0 H CYS A 24 -4.284 4.317 -7.976 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.718 2.159 -9.974 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.998 4.237 -10.559 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.464 5.077 -10.667 1.00 0.00 H new ATOM 359 N GLY A 25 -2.272 1.913 -9.766 1.00 0.00 N ATOM 360 CA GLY A 25 -0.869 1.724 -10.150 1.00 0.00 C ATOM 361 C GLY A 25 -0.683 2.088 -11.616 1.00 0.00 C ATOM 362 O GLY A 25 -1.650 2.227 -12.365 1.00 0.00 O ATOM 0 H GLY A 25 -2.761 1.061 -9.492 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.225 2.345 -9.527 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.573 0.689 -9.982 1.00 0.00 H new ATOM 366 N SER A 26 0.554 2.452 -11.957 1.00 0.00 N ATOM 367 CA SER A 26 0.879 2.793 -13.338 1.00 0.00 C ATOM 368 C SER A 26 1.473 1.586 -14.056 1.00 0.00 C ATOM 369 O SER A 26 2.300 1.732 -14.959 1.00 0.00 O ATOM 370 CB SER A 26 1.784 4.010 -13.421 1.00 0.00 C ATOM 371 OG SER A 26 3.146 3.674 -13.242 1.00 0.00 O ATOM 0 H SER A 26 1.336 2.517 -11.305 1.00 0.00 H new ATOM 0 HA SER A 26 -0.045 3.064 -13.848 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.654 4.492 -14.390 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.487 4.734 -12.662 1.00 0.00 H new ATOM 0 HG SER A 26 3.355 3.653 -12.285 1.00 0.00 H new ATOM 377 N ASP A 27 0.883 0.422 -13.798 1.00 0.00 N ATOM 378 CA ASP A 27 1.118 -0.751 -14.643 1.00 0.00 C ATOM 379 C ASP A 27 -0.119 -1.049 -15.474 1.00 0.00 C ATOM 380 O ASP A 27 -0.336 -2.166 -15.936 1.00 0.00 O ATOM 381 CB ASP A 27 1.624 -1.928 -13.811 1.00 0.00 C ATOM 382 CG ASP A 27 0.583 -2.465 -12.844 1.00 0.00 C ATOM 383 OD1 ASP A 27 -0.385 -1.761 -12.510 1.00 0.00 O ATOM 384 OD2 ASP A 27 0.616 -3.701 -12.639 1.00 0.00 O ATOM 0 H ASP A 27 0.244 0.264 -13.019 1.00 0.00 H new ATOM 0 HA ASP A 27 1.916 -0.545 -15.356 1.00 0.00 H new ATOM 0 HB2 ASP A 27 1.938 -2.730 -14.480 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.506 -1.617 -13.251 1.00 0.00 H new ATOM 389 N ASN A 28 -0.953 -0.030 -15.652 1.00 0.00 N ATOM 390 CA ASN A 28 -2.246 -0.165 -16.293 1.00 0.00 C ATOM 391 C ASN A 28 -3.348 -0.465 -15.291 1.00 0.00 C ATOM 392 O ASN A 28 -4.536 -0.460 -15.643 1.00 0.00 O ATOM 393 CB ASN A 28 -2.225 -0.937 -17.589 1.00 0.00 C ATOM 394 CG ASN A 28 -3.009 -2.224 -17.665 1.00 0.00 C ATOM 395 OD1 ASN A 28 -2.953 -3.027 -16.603 1.00 0.00 O flip ATOM 396 ND2 ASN A 28 -3.654 -2.514 -18.690 1.00 0.00 N flip ATOM 0 H ASN A 28 -0.743 0.921 -15.350 1.00 0.00 H new ATOM 0 HA ASN A 28 -2.533 0.813 -16.678 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.591 -0.277 -18.376 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.185 -1.166 -17.823 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.671 -1.870 -19.481 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -4.166 -3.395 -18.738 1.00 0.00 H new ATOM 403 N LYS A 29 -2.965 -0.910 -14.099 1.00 0.00 N ATOM 404 CA LYS A 29 -3.882 -1.633 -13.221 1.00 0.00 C ATOM 405 C LYS A 29 -4.420 -0.706 -12.133 1.00 0.00 C ATOM 406 O LYS A 29 -3.644 -0.156 -11.345 1.00 0.00 O ATOM 407 CB LYS A 29 -3.205 -2.834 -12.561 1.00 0.00 C ATOM 408 CG LYS A 29 -2.396 -3.700 -13.528 1.00 0.00 C ATOM 409 CD LYS A 29 -1.867 -4.970 -12.890 1.00 0.00 C ATOM 410 CE LYS A 29 -0.947 -5.750 -13.738 1.00 0.00 C ATOM 411 NZ LYS A 29 -1.665 -6.612 -14.686 1.00 0.00 N ATOM 0 H LYS A 29 -2.027 -0.784 -13.718 1.00 0.00 H new ATOM 0 HA LYS A 29 -4.702 -1.994 -13.841 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -2.545 -2.477 -11.770 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -3.967 -3.452 -12.086 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -3.021 -3.963 -14.381 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.559 -3.118 -13.914 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -1.353 -4.709 -11.965 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -2.712 -5.602 -12.617 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -0.297 -5.069 -14.288 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -0.305 -6.363 -13.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -0.979 -7.142 -15.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -2.266 -7.280 -14.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -2.259 -6.026 -15.307 1.00 0.00 H new ATOM 425 N THR A 30 -5.729 -0.796 -11.898 1.00 0.00 N ATOM 426 CA THR A 30 -6.309 -0.367 -10.625 1.00 0.00 C ATOM 427 C THR A 30 -6.093 -1.445 -9.568 1.00 0.00 C ATOM 428 O THR A 30 -6.177 -2.640 -9.861 1.00 0.00 O ATOM 429 CB THR A 30 -7.849 -0.030 -10.776 1.00 0.00 C ATOM 430 OG1 THR A 30 -7.926 1.106 -11.697 1.00 0.00 O ATOM 431 CG2 THR A 30 -8.558 0.258 -9.453 1.00 0.00 C ATOM 0 H THR A 30 -6.405 -1.160 -12.569 1.00 0.00 H new ATOM 0 HA THR A 30 -5.805 0.546 -10.309 1.00 0.00 H new ATOM 0 HB THR A 30 -8.378 -0.902 -11.161 1.00 0.00 H new ATOM 0 HG1 THR A 30 -8.864 1.357 -11.829 1.00 0.00 H new ATOM 0 HG21 THR A 30 -9.608 0.479 -9.644 1.00 0.00 H new ATOM 0 HG22 THR A 30 -8.483 -0.614 -8.803 1.00 0.00 H new ATOM 0 HG23 THR A 30 -8.089 1.114 -8.968 1.00 0.00 H new ATOM 439 N TYR A 31 -5.577 -1.019 -8.418 1.00 0.00 N ATOM 440 CA TYR A 31 -5.078 -1.950 -7.414 1.00 0.00 C ATOM 441 C TYR A 31 -6.087 -2.105 -6.284 1.00 0.00 C ATOM 442 O TYR A 31 -6.624 -1.121 -5.775 1.00 0.00 O ATOM 443 CB TYR A 31 -3.705 -1.499 -6.874 1.00 0.00 C ATOM 444 CG TYR A 31 -2.525 -2.045 -7.651 1.00 0.00 C ATOM 445 CD1 TYR A 31 -2.156 -3.384 -7.515 1.00 0.00 C ATOM 446 CD2 TYR A 31 -1.965 -1.319 -8.711 1.00 0.00 C ATOM 447 CE1 TYR A 31 -1.145 -3.939 -8.293 1.00 0.00 C ATOM 448 CE2 TYR A 31 -0.894 -1.833 -9.441 1.00 0.00 C ATOM 449 CZ TYR A 31 -0.518 -3.163 -9.257 1.00 0.00 C ATOM 450 OH TYR A 31 0.424 -3.759 -10.049 1.00 0.00 O ATOM 0 H TYR A 31 -5.494 -0.036 -8.160 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.943 -2.923 -7.887 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -3.662 -0.410 -6.886 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.616 -1.810 -5.833 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -2.666 -4.002 -6.791 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -2.368 -0.350 -8.965 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -0.850 -4.968 -8.147 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -0.361 -1.207 -10.142 1.00 0.00 H new ATOM 0 HH TYR A 31 0.099 -3.796 -10.973 1.00 0.00 H new ATOM 460 N GLY A 32 -6.489 -3.352 -6.046 1.00 0.00 N ATOM 461 CA GLY A 32 -7.610 -3.635 -5.158 1.00 0.00 C ATOM 462 C GLY A 32 -7.309 -3.141 -3.748 1.00 0.00 C ATOM 463 O GLY A 32 -8.055 -2.342 -3.183 1.00 0.00 O ATOM 0 H GLY A 32 -6.055 -4.179 -6.456 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.512 -3.152 -5.535 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.807 -4.707 -5.140 1.00 0.00 H new ATOM 467 N ASN A 33 -6.067 -3.387 -3.318 1.00 0.00 N ATOM 468 CA ASN A 33 -5.677 -3.052 -1.952 1.00 0.00 C ATOM 469 C ASN A 33 -4.164 -2.873 -1.864 1.00 0.00 C ATOM 470 O ASN A 33 -3.442 -3.136 -2.828 1.00 0.00 O ATOM 471 CB ASN A 33 -6.256 -4.033 -0.940 1.00 0.00 C ATOM 472 CG ASN A 33 -6.360 -5.455 -1.458 1.00 0.00 C ATOM 473 OD1 ASN A 33 -6.956 -5.696 -2.525 1.00 0.00 O ATOM 474 ND2 ASN A 33 -6.049 -6.422 -0.590 1.00 0.00 N ATOM 0 H ASN A 33 -5.331 -3.808 -3.885 1.00 0.00 H new ATOM 0 HA ASN A 33 -6.114 -2.091 -1.680 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -5.634 -4.027 -0.045 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -7.247 -3.691 -0.642 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.300 -7.390 -0.793 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.560 -6.193 0.276 1.00 0.00 H new ATOM 481 N LYS A 34 -3.726 -2.212 -0.795 1.00 0.00 N ATOM 482 CA LYS A 34 -2.376 -1.657 -0.744 1.00 0.00 C ATOM 483 C LYS A 34 -1.335 -2.759 -0.877 1.00 0.00 C ATOM 484 O LYS A 34 -0.191 -2.512 -1.260 1.00 0.00 O ATOM 485 CB LYS A 34 -2.130 -0.889 0.556 1.00 0.00 C ATOM 486 CG LYS A 34 -0.999 0.136 0.466 1.00 0.00 C ATOM 487 CD LYS A 34 -1.474 1.566 0.634 1.00 0.00 C ATOM 488 CE LYS A 34 -0.710 2.360 1.614 1.00 0.00 C ATOM 489 NZ LYS A 34 -1.552 2.828 2.722 1.00 0.00 N ATOM 0 H LYS A 34 -4.283 -2.048 0.044 1.00 0.00 H new ATOM 0 HA LYS A 34 -2.285 -0.964 -1.581 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -3.049 -0.377 0.844 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -1.900 -1.601 1.349 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.255 -0.085 1.231 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -0.503 0.036 -0.499 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -1.427 2.066 -0.334 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -2.521 1.553 0.935 1.00 0.00 H new ATOM 0 HE2 LYS A 34 0.107 1.757 2.010 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -0.260 3.218 1.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -0.975 3.382 3.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -2.317 3.425 2.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -1.961 2.010 3.217 1.00 0.00 H new ATOM 503 N CYS A 35 -1.704 -3.952 -0.419 1.00 0.00 N ATOM 504 CA CYS A 35 -0.776 -5.075 -0.393 1.00 0.00 C ATOM 505 C CYS A 35 -0.416 -5.497 -1.813 1.00 0.00 C ATOM 506 O CYS A 35 0.609 -6.140 -2.044 1.00 0.00 O ATOM 507 CB CYS A 35 -1.332 -6.237 0.423 1.00 0.00 C ATOM 508 SG CYS A 35 -2.964 -6.820 -0.095 1.00 0.00 S ATOM 0 H CYS A 35 -2.636 -4.164 -0.062 1.00 0.00 H new ATOM 0 HA CYS A 35 0.140 -4.754 0.103 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.630 -7.069 0.367 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.385 -5.935 1.469 1.00 0.00 H new ATOM 0 HG CYS A 35 -3.334 -7.807 0.666 1.00 0.00 H new ATOM 513 N ASN A 36 -1.376 -5.312 -2.717 1.00 0.00 N ATOM 514 CA ASN A 36 -1.214 -5.757 -4.095 1.00 0.00 C ATOM 515 C ASN A 36 -0.649 -4.632 -4.957 1.00 0.00 C ATOM 516 O ASN A 36 0.149 -4.873 -5.864 1.00 0.00 O ATOM 517 CB ASN A 36 -2.500 -6.376 -4.641 1.00 0.00 C ATOM 518 CG ASN A 36 -2.424 -7.883 -4.788 1.00 0.00 C ATOM 519 OD1 ASN A 36 -1.850 -8.397 -5.760 1.00 0.00 O ATOM 520 ND2 ASN A 36 -3.050 -8.601 -3.856 1.00 0.00 N ATOM 0 H ASN A 36 -2.269 -4.859 -2.520 1.00 0.00 H new ATOM 0 HA ASN A 36 -0.479 -6.562 -4.125 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -3.327 -6.124 -3.977 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -2.724 -5.934 -5.612 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -3.071 -9.618 -3.925 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -3.508 -8.133 -3.074 1.00 0.00 H new ATOM 527 N PHE A 37 -0.901 -3.402 -4.523 1.00 0.00 N ATOM 528 CA PHE A 37 -0.189 -2.242 -5.065 1.00 0.00 C ATOM 529 C PHE A 37 1.303 -2.365 -4.757 1.00 0.00 C ATOM 530 O PHE A 37 2.131 -2.281 -5.673 1.00 0.00 O ATOM 531 CB PHE A 37 -0.729 -0.900 -4.525 1.00 0.00 C ATOM 532 CG PHE A 37 -0.004 0.304 -5.065 1.00 0.00 C ATOM 533 CD1 PHE A 37 0.053 0.441 -6.455 1.00 0.00 C ATOM 534 CD2 PHE A 37 0.773 1.143 -4.264 1.00 0.00 C ATOM 535 CE1 PHE A 37 0.829 1.427 -7.043 1.00 0.00 C ATOM 536 CE2 PHE A 37 1.579 2.131 -4.838 1.00 0.00 C ATOM 537 CZ PHE A 37 1.655 2.219 -6.241 1.00 0.00 C ATOM 0 H PHE A 37 -1.588 -3.179 -3.802 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.353 -2.238 -6.143 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -1.787 -0.818 -4.773 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -0.656 -0.900 -3.437 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -0.516 -0.231 -7.080 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.751 1.028 -3.190 1.00 0.00 H new ATOM 0 HE1 PHE A 37 0.796 1.582 -8.111 1.00 0.00 H new ATOM 0 HE2 PHE A 37 2.135 2.816 -4.215 1.00 0.00 H new ATOM 0 HZ PHE A 37 2.355 2.902 -6.700 1.00 0.00 H new ATOM 547 N CYS A 38 1.634 -2.183 -3.481 1.00 0.00 N ATOM 548 CA CYS A 38 3.013 -1.949 -3.072 1.00 0.00 C ATOM 549 C CYS A 38 3.888 -3.142 -3.442 1.00 0.00 C ATOM 550 O CYS A 38 5.117 -3.047 -3.439 1.00 0.00 O ATOM 551 CB CYS A 38 3.099 -1.637 -1.578 1.00 0.00 C ATOM 552 SG CYS A 38 2.228 -0.134 -1.077 1.00 0.00 S ATOM 0 H CYS A 38 0.963 -2.193 -2.713 1.00 0.00 H new ATOM 0 HA CYS A 38 3.386 -1.077 -3.608 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.694 -2.481 -1.019 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.148 -1.544 -1.298 1.00 0.00 H new ATOM 557 N ASN A 39 3.267 -4.326 -3.396 1.00 0.00 N ATOM 558 CA ASN A 39 3.972 -5.547 -3.775 1.00 0.00 C ATOM 559 C ASN A 39 4.284 -5.528 -5.270 1.00 0.00 C ATOM 560 O ASN A 39 5.373 -5.921 -5.690 1.00 0.00 O ATOM 561 CB ASN A 39 3.228 -6.793 -3.306 1.00 0.00 C ATOM 562 CG ASN A 39 3.334 -7.031 -1.811 1.00 0.00 C ATOM 563 OD1 ASN A 39 3.825 -8.082 -1.371 1.00 0.00 O ATOM 564 ND2 ASN A 39 2.998 -6.005 -1.028 1.00 0.00 N ATOM 0 H ASN A 39 2.298 -4.460 -3.106 1.00 0.00 H new ATOM 0 HA ASN A 39 4.932 -5.587 -3.260 1.00 0.00 H new ATOM 0 HB2 ASN A 39 2.176 -6.703 -3.579 1.00 0.00 H new ATOM 0 HB3 ASN A 39 3.621 -7.662 -3.834 1.00 0.00 H new ATOM 0 HD21 ASN A 39 3.142 -6.064 -0.020 1.00 0.00 H new ATOM 0 HD22 ASN A 39 2.597 -5.161 -1.437 1.00 0.00 H new ATOM 571 N ALA A 40 3.481 -4.741 -5.990 1.00 0.00 N ATOM 572 CA ALA A 40 3.708 -4.531 -7.414 1.00 0.00 C ATOM 573 C ALA A 40 4.768 -3.455 -7.630 1.00 0.00 C ATOM 574 O ALA A 40 5.558 -3.530 -8.573 1.00 0.00 O ATOM 575 CB ALA A 40 2.399 -4.161 -8.105 1.00 0.00 C ATOM 0 H ALA A 40 2.675 -4.244 -5.610 1.00 0.00 H new ATOM 0 HA ALA A 40 4.076 -5.457 -7.855 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.580 -4.006 -9.169 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.677 -4.967 -7.973 1.00 0.00 H new ATOM 0 HB3 ALA A 40 2.003 -3.245 -7.667 1.00 0.00 H new ATOM 581 N VAL A 41 4.938 -2.615 -6.613 1.00 0.00 N ATOM 582 CA VAL A 41 6.031 -1.654 -6.590 1.00 0.00 C ATOM 583 C VAL A 41 7.359 -2.361 -6.345 1.00 0.00 C ATOM 584 O VAL A 41 8.341 -2.125 -7.051 1.00 0.00 O ATOM 585 CB VAL A 41 5.740 -0.529 -5.573 1.00 0.00 C ATOM 586 CG1 VAL A 41 6.888 0.466 -5.460 1.00 0.00 C ATOM 587 CG2 VAL A 41 4.434 0.184 -5.885 1.00 0.00 C ATOM 0 H VAL A 41 4.331 -2.582 -5.794 1.00 0.00 H new ATOM 0 HA VAL A 41 6.114 -1.174 -7.565 1.00 0.00 H new ATOM 0 HB VAL A 41 5.638 -1.013 -4.602 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.632 1.236 -4.732 1.00 0.00 H new ATOM 0 HG12 VAL A 41 7.790 -0.054 -5.136 1.00 0.00 H new ATOM 0 HG13 VAL A 41 7.065 0.929 -6.431 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.263 0.969 -5.148 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.489 0.626 -6.880 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.612 -0.531 -5.851 1.00 0.00 H new ATOM 597 N VAL A 42 7.436 -3.051 -5.211 1.00 0.00 N ATOM 598 CA VAL A 42 8.696 -3.615 -4.746 1.00 0.00 C ATOM 599 C VAL A 42 9.219 -4.638 -5.758 1.00 0.00 C ATOM 600 O VAL A 42 10.387 -4.581 -6.153 1.00 0.00 O ATOM 601 CB VAL A 42 8.542 -4.189 -3.324 1.00 0.00 C ATOM 602 CG1 VAL A 42 8.282 -3.107 -2.281 1.00 0.00 C ATOM 603 CG2 VAL A 42 7.469 -5.265 -3.265 1.00 0.00 C ATOM 0 H VAL A 42 6.641 -3.232 -4.599 1.00 0.00 H new ATOM 0 HA VAL A 42 9.447 -2.828 -4.677 1.00 0.00 H new ATOM 0 HB VAL A 42 9.498 -4.650 -3.078 1.00 0.00 H new ATOM 0 HG11 VAL A 42 8.182 -3.566 -1.298 1.00 0.00 H new ATOM 0 HG12 VAL A 42 9.115 -2.404 -2.270 1.00 0.00 H new ATOM 0 HG13 VAL A 42 7.363 -2.576 -2.529 1.00 0.00 H new ATOM 0 HG21 VAL A 42 7.390 -5.645 -2.246 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.512 -4.841 -3.569 1.00 0.00 H new ATOM 0 HG23 VAL A 42 7.735 -6.081 -3.937 1.00 0.00 H new ATOM 613 N GLU A 43 8.254 -5.222 -6.481 1.00 0.00 N ATOM 614 CA GLU A 43 8.582 -6.139 -7.564 1.00 0.00 C ATOM 615 C GLU A 43 9.218 -5.388 -8.728 1.00 0.00 C ATOM 616 O GLU A 43 10.066 -5.929 -9.440 1.00 0.00 O ATOM 617 CB GLU A 43 7.280 -6.831 -7.991 1.00 0.00 C ATOM 618 CG GLU A 43 6.700 -7.941 -7.327 1.00 0.00 C ATOM 619 CD GLU A 43 7.223 -8.279 -5.963 1.00 0.00 C ATOM 620 OE1 GLU A 43 7.365 -7.469 -5.063 1.00 0.00 O ATOM 621 OE2 GLU A 43 7.581 -9.474 -5.879 1.00 0.00 O ATOM 0 H GLU A 43 7.256 -5.074 -6.334 1.00 0.00 H new ATOM 0 HA GLU A 43 9.308 -6.882 -7.234 1.00 0.00 H new ATOM 0 HB2 GLU A 43 6.516 -6.054 -8.001 1.00 0.00 H new ATOM 0 HB3 GLU A 43 7.431 -7.144 -9.024 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.628 -7.760 -7.242 1.00 0.00 H new ATOM 0 HG3 GLU A 43 6.826 -8.817 -7.963 1.00 0.00 H new ATOM 628 N SER A 44 8.575 -4.275 -9.097 1.00 0.00 N ATOM 629 CA SER A 44 9.042 -3.479 -10.223 1.00 0.00 C ATOM 630 C SER A 44 10.440 -2.937 -9.956 1.00 0.00 C ATOM 631 O SER A 44 11.191 -2.623 -10.876 1.00 0.00 O ATOM 632 CB SER A 44 8.071 -2.366 -10.581 1.00 0.00 C ATOM 633 OG SER A 44 7.371 -1.885 -9.451 1.00 0.00 O ATOM 0 H SER A 44 7.741 -3.913 -8.635 1.00 0.00 H new ATOM 0 HA SER A 44 9.093 -4.137 -11.090 1.00 0.00 H new ATOM 0 HB2 SER A 44 8.617 -1.545 -11.045 1.00 0.00 H new ATOM 0 HB3 SER A 44 7.358 -2.732 -11.320 1.00 0.00 H new ATOM 0 HG SER A 44 7.995 -1.770 -8.704 1.00 0.00 H new ATOM 639 N ASN A 45 10.821 -2.949 -8.680 1.00 0.00 N ATOM 640 CA ASN A 45 12.101 -2.387 -8.270 1.00 0.00 C ATOM 641 C ASN A 45 12.148 -0.892 -8.581 1.00 0.00 C ATOM 642 O ASN A 45 13.207 -0.350 -8.904 1.00 0.00 O ATOM 643 CB ASN A 45 13.273 -3.181 -8.840 1.00 0.00 C ATOM 644 CG ASN A 45 13.448 -4.542 -8.193 1.00 0.00 C ATOM 645 OD1 ASN A 45 13.475 -5.572 -8.882 1.00 0.00 O ATOM 646 ND2 ASN A 45 13.533 -4.557 -6.863 1.00 0.00 N ATOM 0 H ASN A 45 10.265 -3.339 -7.919 1.00 0.00 H new ATOM 0 HA ASN A 45 12.202 -2.478 -7.189 1.00 0.00 H new ATOM 0 HB2 ASN A 45 13.126 -3.312 -9.912 1.00 0.00 H new ATOM 0 HB3 ASN A 45 14.189 -2.605 -8.712 1.00 0.00 H new ATOM 0 HD21 ASN A 45 13.625 -5.444 -6.368 1.00 0.00 H new ATOM 0 HD22 ASN A 45 13.506 -3.681 -6.340 1.00 0.00 H new ATOM 653 N GLY A 46 10.959 -0.336 -8.817 1.00 0.00 N ATOM 654 CA GLY A 46 10.839 1.041 -9.267 1.00 0.00 C ATOM 655 C GLY A 46 10.587 1.091 -10.772 1.00 0.00 C ATOM 656 O GLY A 46 11.346 1.718 -11.515 1.00 0.00 O ATOM 0 H GLY A 46 10.069 -0.822 -8.703 1.00 0.00 H new ATOM 0 HA2 GLY A 46 10.022 1.533 -8.739 1.00 0.00 H new ATOM 0 HA3 GLY A 46 11.750 1.589 -9.026 1.00 0.00 H new ATOM 660 N THR A 47 9.404 0.629 -11.174 1.00 0.00 N ATOM 661 CA THR A 47 8.868 0.963 -12.491 1.00 0.00 C ATOM 662 C THR A 47 7.394 1.319 -12.396 1.00 0.00 C ATOM 663 O THR A 47 6.916 2.247 -13.047 1.00 0.00 O ATOM 664 CB THR A 47 9.120 -0.196 -13.538 1.00 0.00 C ATOM 665 OG1 THR A 47 9.134 0.404 -14.858 1.00 0.00 O ATOM 666 CG2 THR A 47 8.173 -1.389 -13.414 1.00 0.00 C ATOM 0 H THR A 47 8.803 0.027 -10.611 1.00 0.00 H new ATOM 0 HA THR A 47 9.403 1.840 -12.856 1.00 0.00 H new ATOM 0 HB THR A 47 10.086 -0.655 -13.328 1.00 0.00 H new ATOM 0 HG1 THR A 47 9.290 -0.291 -15.531 1.00 0.00 H new ATOM 0 HG21 THR A 47 8.422 -2.132 -14.172 1.00 0.00 H new ATOM 0 HG22 THR A 47 8.275 -1.833 -12.424 1.00 0.00 H new ATOM 0 HG23 THR A 47 7.146 -1.054 -13.558 1.00 0.00 H new ATOM 674 N LEU A 48 6.692 0.620 -11.507 1.00 0.00 N ATOM 675 CA LEU A 48 5.262 0.835 -11.334 1.00 0.00 C ATOM 676 C LEU A 48 5.005 2.126 -10.571 1.00 0.00 C ATOM 677 O LEU A 48 4.609 3.137 -11.162 1.00 0.00 O ATOM 678 CB LEU A 48 4.677 -0.425 -10.665 1.00 0.00 C ATOM 679 CG LEU A 48 3.321 -0.290 -10.010 1.00 0.00 C ATOM 680 CD1 LEU A 48 2.244 -1.031 -10.796 1.00 0.00 C ATOM 681 CD2 LEU A 48 3.375 -0.824 -8.583 1.00 0.00 C ATOM 0 H LEU A 48 7.090 -0.096 -10.899 1.00 0.00 H new ATOM 0 HA LEU A 48 4.755 0.971 -12.289 1.00 0.00 H new ATOM 0 HB2 LEU A 48 4.612 -1.209 -11.419 1.00 0.00 H new ATOM 0 HB3 LEU A 48 5.385 -0.767 -9.910 1.00 0.00 H new ATOM 0 HG LEU A 48 3.062 0.769 -9.996 1.00 0.00 H new ATOM 0 HD11 LEU A 48 1.283 -0.912 -10.296 1.00 0.00 H new ATOM 0 HD12 LEU A 48 2.182 -0.621 -11.804 1.00 0.00 H new ATOM 0 HD13 LEU A 48 2.497 -2.090 -10.850 1.00 0.00 H new ATOM 0 HD21 LEU A 48 2.394 -0.723 -8.119 1.00 0.00 H new ATOM 0 HD22 LEU A 48 3.662 -1.875 -8.599 1.00 0.00 H new ATOM 0 HD23 LEU A 48 4.108 -0.256 -8.010 1.00 0.00 H new ATOM 693 N THR A 49 4.892 2.003 -9.251 1.00 0.00 N ATOM 694 CA THR A 49 4.486 3.083 -8.384 1.00 0.00 C ATOM 695 C THR A 49 3.183 3.738 -8.834 1.00 0.00 C ATOM 696 O THR A 49 2.472 3.186 -9.682 1.00 0.00 O ATOM 697 CB THR A 49 5.617 4.163 -8.149 1.00 0.00 C ATOM 698 OG1 THR A 49 5.727 4.960 -9.350 1.00 0.00 O ATOM 699 CG2 THR A 49 6.945 3.584 -7.657 1.00 0.00 C ATOM 0 H THR A 49 5.085 1.133 -8.755 1.00 0.00 H new ATOM 0 HA THR A 49 4.301 2.613 -7.418 1.00 0.00 H new ATOM 0 HB THR A 49 5.328 4.807 -7.318 1.00 0.00 H new ATOM 0 HG1 THR A 49 5.370 4.456 -10.111 1.00 0.00 H new ATOM 0 HG21 THR A 49 7.666 4.391 -7.521 1.00 0.00 H new ATOM 0 HG22 THR A 49 6.789 3.073 -6.707 1.00 0.00 H new ATOM 0 HG23 THR A 49 7.328 2.876 -8.392 1.00 0.00 H new ATOM 707 N LEU A 50 2.719 4.699 -8.036 1.00 0.00 N ATOM 708 CA LEU A 50 1.317 5.105 -8.056 1.00 0.00 C ATOM 709 C LEU A 50 1.112 6.254 -9.043 1.00 0.00 C ATOM 710 O LEU A 50 1.490 7.394 -8.759 1.00 0.00 O ATOM 711 CB LEU A 50 0.900 5.444 -6.618 1.00 0.00 C ATOM 712 CG LEU A 50 -0.386 6.236 -6.443 1.00 0.00 C ATOM 713 CD1 LEU A 50 -1.585 5.308 -6.314 1.00 0.00 C ATOM 714 CD2 LEU A 50 -0.258 7.107 -5.198 1.00 0.00 C ATOM 0 H LEU A 50 3.295 5.210 -7.368 1.00 0.00 H new ATOM 0 HA LEU A 50 0.673 4.299 -8.410 1.00 0.00 H new ATOM 0 HB2 LEU A 50 0.801 4.510 -6.064 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.710 6.006 -6.153 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.544 6.861 -7.322 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.492 5.900 -6.190 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -1.671 4.697 -7.213 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -1.453 4.661 -5.447 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.174 7.681 -5.060 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -0.092 6.474 -4.326 1.00 0.00 H new ATOM 0 HD23 LEU A 50 0.584 7.789 -5.316 1.00 0.00 H new ATOM 726 N SER A 51 0.212 6.021 -9.998 1.00 0.00 N ATOM 727 CA SER A 51 -0.377 7.097 -10.784 1.00 0.00 C ATOM 728 C SER A 51 -1.127 8.067 -9.876 1.00 0.00 C ATOM 729 O SER A 51 -0.648 9.167 -9.594 1.00 0.00 O ATOM 730 CB SER A 51 -1.287 6.551 -11.877 1.00 0.00 C ATOM 731 OG SER A 51 -1.619 7.549 -12.823 1.00 0.00 O ATOM 0 H SER A 51 -0.124 5.090 -10.244 1.00 0.00 H new ATOM 0 HA SER A 51 0.430 7.641 -11.276 1.00 0.00 H new ATOM 0 HB2 SER A 51 -0.793 5.720 -12.381 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.199 6.156 -11.429 1.00 0.00 H new ATOM 0 HG SER A 51 -2.202 7.166 -13.511 1.00 0.00 H new ATOM 737 N HIS A 52 -2.150 7.540 -9.210 1.00 0.00 N ATOM 738 CA HIS A 52 -2.873 8.289 -8.195 1.00 0.00 C ATOM 739 C HIS A 52 -3.610 7.330 -7.259 1.00 0.00 C ATOM 740 O HIS A 52 -4.070 6.271 -7.698 1.00 0.00 O ATOM 741 CB HIS A 52 -3.899 9.297 -8.777 1.00 0.00 C ATOM 742 CG HIS A 52 -4.777 8.668 -9.822 1.00 0.00 C ATOM 743 ND1 HIS A 52 -4.438 7.792 -10.804 1.00 0.00 N flip ATOM 744 CD2 HIS A 52 -6.149 8.647 -9.756 1.00 0.00 C flip ATOM 745 CE1 HIS A 52 -5.603 7.365 -11.384 1.00 0.00 C flip ATOM 746 NE2 HIS A 52 -6.618 7.879 -10.726 1.00 0.00 N flip ATOM 0 H HIS A 52 -2.496 6.592 -9.358 1.00 0.00 H new ATOM 0 HA HIS A 52 -2.119 8.864 -7.657 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -4.519 9.689 -7.971 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -3.368 10.144 -9.212 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -6.749 9.173 -9.028 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -5.676 6.713 -12.242 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -7.604 7.713 -10.929 1.00 0.00 H new ATOM 755 N PHE A 53 -4.008 7.863 -6.106 1.00 0.00 N ATOM 756 CA PHE A 53 -4.916 7.154 -5.214 1.00 0.00 C ATOM 757 C PHE A 53 -6.349 7.246 -5.733 1.00 0.00 C ATOM 758 O PHE A 53 -6.583 7.719 -6.847 1.00 0.00 O ATOM 759 CB PHE A 53 -4.877 7.663 -3.752 1.00 0.00 C ATOM 760 CG PHE A 53 -3.499 7.595 -3.156 1.00 0.00 C ATOM 761 CD1 PHE A 53 -2.484 8.500 -3.464 1.00 0.00 C ATOM 762 CD2 PHE A 53 -3.260 6.590 -2.213 1.00 0.00 C ATOM 763 CE1 PHE A 53 -1.284 8.492 -2.744 1.00 0.00 C ATOM 764 CE2 PHE A 53 -2.052 6.520 -1.539 1.00 0.00 C ATOM 765 CZ PHE A 53 -1.065 7.474 -1.798 1.00 0.00 C ATOM 0 H PHE A 53 -3.716 8.781 -5.770 1.00 0.00 H new ATOM 0 HA PHE A 53 -4.573 6.119 -5.205 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -5.233 8.693 -3.719 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -5.561 7.070 -3.146 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -2.625 9.212 -4.264 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -4.028 5.859 -2.008 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -0.538 9.255 -2.912 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -1.875 5.735 -0.819 1.00 0.00 H new ATOM 0 HZ PHE A 53 -0.125 7.430 -1.267 1.00 0.00 H new ATOM 775 N GLY A 54 -7.253 6.561 -5.036 1.00 0.00 N ATOM 776 CA GLY A 54 -8.579 6.280 -5.578 1.00 0.00 C ATOM 777 C GLY A 54 -8.466 5.376 -6.802 1.00 0.00 C ATOM 778 O GLY A 54 -7.397 5.259 -7.404 1.00 0.00 O ATOM 0 H GLY A 54 -7.092 6.192 -4.099 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -9.196 5.801 -4.818 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -9.074 7.212 -5.850 1.00 0.00 H new ATOM 782 N LYS A 55 -9.623 4.943 -7.297 1.00 0.00 N ATOM 783 CA LYS A 55 -9.699 4.274 -8.586 1.00 0.00 C ATOM 784 C LYS A 55 -9.224 5.213 -9.698 1.00 0.00 C ATOM 785 O LYS A 55 -8.761 6.320 -9.420 1.00 0.00 O ATOM 786 CB LYS A 55 -11.118 3.809 -8.911 1.00 0.00 C ATOM 787 CG LYS A 55 -11.862 3.193 -7.727 1.00 0.00 C ATOM 788 CD LYS A 55 -12.066 1.696 -7.864 1.00 0.00 C ATOM 789 CE LYS A 55 -13.117 1.302 -8.821 1.00 0.00 C ATOM 790 NZ LYS A 55 -13.323 -0.152 -8.848 1.00 0.00 N ATOM 0 H LYS A 55 -10.520 5.045 -6.822 1.00 0.00 H new ATOM 0 HA LYS A 55 -9.054 3.397 -8.526 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -11.690 4.659 -9.283 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -11.073 3.077 -9.718 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -11.306 3.395 -6.812 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -12.833 3.678 -7.624 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -11.124 1.241 -8.172 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -12.313 1.286 -6.885 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -14.052 1.795 -8.555 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -12.846 1.648 -9.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -14.070 -0.384 -9.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -12.439 -0.623 -9.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -13.607 -0.480 -7.903 1.00 0.00 H new ATOM 804 N CYS A 56 -9.091 4.654 -10.897 1.00 0.00 N ATOM 805 CA CYS A 56 -8.222 5.257 -11.919 1.00 0.00 C ATOM 806 C CYS A 56 -8.936 6.427 -12.583 1.00 0.00 C ATOM 807 O CYS A 56 -9.997 6.853 -12.102 1.00 0.00 O ATOM 808 CB CYS A 56 -7.790 4.204 -12.934 1.00 0.00 C ATOM 809 SG CYS A 56 -6.150 4.452 -13.649 1.00 0.00 S ATOM 810 OXT CYS A 56 -8.542 6.844 -13.683 1.00 0.00 O ATOM 0 H CYS A 56 -9.563 3.798 -11.188 1.00 0.00 H new ATOM 0 HA CYS A 56 -7.319 5.643 -11.446 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -7.815 3.227 -12.452 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -8.521 4.180 -13.742 1.00 0.00 H new