USER MOD reduce.3.24.130724 H: found=0, std=0, add=385, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 377 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 16 CYS SG : rot -150:sc= -0.0834 USER MOD Set 1.2: A 22 CYS SG : rot -103:sc= -5.9! USER MOD Set 1.3: A 37 CYS SG : rot 95:sc= -0.943 USER MOD Set 1.4: A 47 CYS SG : rot 135:sc= 1.11 USER MOD Set 2.1: A 44 ASN : amide:sc= -6.39! C(o=-13!,f=-21!) USER MOD Set 2.2: A 46 GLN :FLIP amide:sc= -7.02! C(o=-17!,f=-13!) USER MOD Set 3.1: A 23 ASN : amide:sc= -5.94! C(o=-6.8!,f=-12!) USER MOD Set 3.2: A 27 LYS NZ :NH3+ -143:sc= -0.898 (180deg=0) USER MOD Set 4.1: A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 4.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 CYS SG : rot -116:sc= -1.25! USER MOD Single : A 5 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.589) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= -0.176 K(o=-0.18,f=-0.74) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= -0.771 X(o=-0.77,f=-1) USER MOD Single : A 20 ASN : amide:sc=-0.00486 K(o=-0.0049,f=-0.67) USER MOD Single : A 21 GLN : amide:sc= -0.365 X(o=-0.36,f=-0.29) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 93:sc= -0.651! USER MOD Single : A 30 LYS NZ :NH3+ 175:sc= -0.879! (180deg=-1.16!) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 154:sc= -0.101 (180deg=-0.832) USER MOD Single : A 49 CYS SG : rot 114:sc= -3.45 USER MOD Single : A 52 CYS SG : rot 180:sc= -7.91! USER MOD ----------------------------------------------------------------- ATOM 35 N CYS A 4 -7.545 -2.197 10.675 1.00 1.00 N ATOM 36 CA CYS A 4 -6.710 -1.044 10.362 1.00 1.00 C ATOM 37 C CYS A 4 -5.982 -1.253 9.039 1.00 1.00 C ATOM 38 O CYS A 4 -5.243 -0.381 8.581 1.00 1.00 O ATOM 39 CB CYS A 4 -5.688 -0.821 11.478 1.00 1.00 C ATOM 40 SG CYS A 4 -6.480 -1.082 13.085 1.00 1.00 S ATOM 0 HA CYS A 4 -7.352 -0.167 10.276 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -4.849 -1.506 11.359 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -5.285 0.190 11.419 1.00 1.00 H new ATOM 0 HG CYS A 4 -6.488 0.034 13.751 1.00 1.00 H new ATOM 45 N LYS A 5 -6.193 -2.416 8.430 1.00 1.00 N ATOM 46 CA LYS A 5 -5.540 -2.734 7.164 1.00 1.00 C ATOM 47 C LYS A 5 -6.563 -2.924 6.048 1.00 1.00 C ATOM 48 O LYS A 5 -7.628 -3.504 6.259 1.00 1.00 O ATOM 49 CB LYS A 5 -4.713 -4.013 7.306 1.00 1.00 C ATOM 50 CG LYS A 5 -3.681 -3.842 8.420 1.00 1.00 C ATOM 51 CD LYS A 5 -2.638 -2.806 7.997 1.00 1.00 C ATOM 52 CE LYS A 5 -1.358 -3.010 8.809 1.00 1.00 C ATOM 53 NZ LYS A 5 -1.706 -3.210 10.244 1.00 1.00 N ATOM 0 H LYS A 5 -6.806 -3.148 8.789 1.00 1.00 H new ATOM 0 HA LYS A 5 -4.890 -1.898 6.906 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -5.366 -4.856 7.530 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -4.212 -4.239 6.365 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -4.172 -3.524 9.339 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -3.197 -4.796 8.631 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -2.425 -2.902 6.932 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -3.025 -1.799 8.155 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -0.810 -3.874 8.433 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -0.704 -2.145 8.700 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 -0.894 -2.947 10.838 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -2.522 -2.614 10.490 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -1.946 -4.209 10.407 1.00 1.00 H new ATOM 67 N LYS A 6 -6.224 -2.445 4.856 1.00 1.00 N ATOM 68 CA LYS A 6 -7.104 -2.588 3.703 1.00 1.00 C ATOM 69 C LYS A 6 -6.269 -2.835 2.452 1.00 1.00 C ATOM 70 O LYS A 6 -5.504 -1.971 2.025 1.00 1.00 O ATOM 71 CB LYS A 6 -7.960 -1.329 3.522 1.00 1.00 C ATOM 72 CG LYS A 6 -8.777 -1.084 4.794 1.00 1.00 C ATOM 73 CD LYS A 6 -9.719 0.100 4.577 1.00 1.00 C ATOM 74 CE LYS A 6 -10.264 0.571 5.926 1.00 1.00 C ATOM 75 NZ LYS A 6 -11.365 1.549 5.702 1.00 1.00 N ATOM 0 H LYS A 6 -5.350 -1.956 4.664 1.00 1.00 H new ATOM 0 HA LYS A 6 -7.768 -3.436 3.868 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -7.323 -0.469 3.314 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -8.625 -1.447 2.666 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -9.350 -1.976 5.048 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -8.111 -0.883 5.633 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -9.189 0.914 4.082 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -10.540 -0.190 3.922 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -10.630 -0.280 6.500 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -9.468 1.031 6.511 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -11.736 1.870 6.619 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -11.001 2.366 5.171 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -12.127 1.095 5.160 1.00 1.00 H new ATOM 89 N VAL A 7 -6.407 -4.025 1.881 1.00 1.00 N ATOM 90 CA VAL A 7 -5.645 -4.386 0.690 1.00 1.00 C ATOM 91 C VAL A 7 -6.301 -3.845 -0.578 1.00 1.00 C ATOM 92 O VAL A 7 -7.493 -4.046 -0.810 1.00 1.00 O ATOM 93 CB VAL A 7 -5.528 -5.907 0.591 1.00 1.00 C ATOM 94 CG1 VAL A 7 -4.523 -6.273 -0.502 1.00 1.00 C ATOM 95 CG2 VAL A 7 -5.051 -6.467 1.932 1.00 1.00 C ATOM 0 H VAL A 7 -7.035 -4.753 2.220 1.00 1.00 H new ATOM 0 HA VAL A 7 -4.654 -3.941 0.780 1.00 1.00 H new ATOM 0 HB VAL A 7 -6.501 -6.332 0.344 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -4.440 -7.358 -0.572 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -4.863 -5.873 -1.457 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -3.549 -5.850 -0.257 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -4.967 -7.552 1.864 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -4.078 -6.042 2.178 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -5.768 -6.207 2.711 1.00 1.00 H new ATOM 105 N TYR A 8 -5.505 -3.166 -1.400 1.00 1.00 N ATOM 106 CA TYR A 8 -6.004 -2.616 -2.655 1.00 1.00 C ATOM 107 C TYR A 8 -5.322 -3.295 -3.838 1.00 1.00 C ATOM 108 O TYR A 8 -4.411 -2.734 -4.448 1.00 1.00 O ATOM 109 CB TYR A 8 -5.747 -1.109 -2.710 1.00 1.00 C ATOM 110 CG TYR A 8 -6.756 -0.397 -1.840 1.00 1.00 C ATOM 111 CD1 TYR A 8 -7.981 0.013 -2.381 1.00 1.00 C ATOM 112 CD2 TYR A 8 -6.468 -0.148 -0.493 1.00 1.00 C ATOM 113 CE1 TYR A 8 -8.918 0.671 -1.575 1.00 1.00 C ATOM 114 CE2 TYR A 8 -7.405 0.510 0.313 1.00 1.00 C ATOM 115 CZ TYR A 8 -8.629 0.920 -0.227 1.00 1.00 C ATOM 116 OH TYR A 8 -9.552 1.568 0.568 1.00 1.00 O ATOM 0 H TYR A 8 -4.517 -2.985 -1.220 1.00 1.00 H new ATOM 0 HA TYR A 8 -7.077 -2.798 -2.710 1.00 1.00 H new ATOM 0 HB2 TYR A 8 -4.736 -0.889 -2.368 1.00 1.00 H new ATOM 0 HB3 TYR A 8 -5.821 -0.753 -3.738 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -8.203 -0.178 -3.420 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -5.523 -0.463 -0.075 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -9.863 0.986 -1.992 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -7.183 0.701 1.352 1.00 1.00 H new ATOM 0 HH TYR A 8 -9.195 1.660 1.476 1.00 1.00 H new ATOM 126 N GLU A 9 -5.766 -4.507 -4.154 1.00 1.00 N ATOM 127 CA GLU A 9 -5.191 -5.256 -5.266 1.00 1.00 C ATOM 128 C GLU A 9 -5.439 -4.529 -6.580 1.00 1.00 C ATOM 129 O GLU A 9 -4.879 -4.889 -7.616 1.00 1.00 O ATOM 130 CB GLU A 9 -5.803 -6.656 -5.327 1.00 1.00 C ATOM 131 CG GLU A 9 -5.548 -7.378 -4.003 1.00 1.00 C ATOM 132 CD GLU A 9 -6.598 -6.972 -2.976 1.00 1.00 C ATOM 133 OE1 GLU A 9 -7.473 -6.198 -3.326 1.00 1.00 O ATOM 134 OE2 GLU A 9 -6.512 -7.441 -1.852 1.00 1.00 O ATOM 0 H GLU A 9 -6.517 -4.989 -3.660 1.00 1.00 H new ATOM 0 HA GLU A 9 -4.116 -5.341 -5.108 1.00 1.00 H new ATOM 0 HB2 GLU A 9 -6.874 -6.589 -5.517 1.00 1.00 H new ATOM 0 HB3 GLU A 9 -5.367 -7.220 -6.152 1.00 1.00 H new ATOM 0 HG2 GLU A 9 -5.576 -8.457 -4.157 1.00 1.00 H new ATOM 0 HG3 GLU A 9 -4.552 -7.134 -3.633 1.00 1.00 H new ATOM 141 N ASN A 10 -6.275 -3.500 -6.529 1.00 1.00 N ATOM 142 CA ASN A 10 -6.588 -2.731 -7.723 1.00 1.00 C ATOM 143 C ASN A 10 -5.624 -1.563 -7.854 1.00 1.00 C ATOM 144 O ASN A 10 -5.894 -0.603 -8.576 1.00 1.00 O ATOM 145 CB ASN A 10 -8.025 -2.205 -7.653 1.00 1.00 C ATOM 146 CG ASN A 10 -8.927 -3.239 -6.989 1.00 1.00 C ATOM 147 OD1 ASN A 10 -8.758 -4.440 -7.200 1.00 1.00 O ATOM 148 ND2 ASN A 10 -9.881 -2.843 -6.191 1.00 1.00 N ATOM 0 H ASN A 10 -6.744 -3.182 -5.681 1.00 1.00 H new ATOM 0 HA ASN A 10 -6.489 -3.381 -8.593 1.00 1.00 H new ATOM 0 HB2 ASN A 10 -8.052 -1.272 -7.091 1.00 1.00 H new ATOM 0 HB3 ASN A 10 -8.389 -1.983 -8.656 1.00 1.00 H new ATOM 0 HD21 ASN A 10 -10.487 -3.529 -5.741 1.00 1.00 H new ATOM 0 HD22 ASN A 10 -10.020 -1.848 -6.017 1.00 1.00 H new ATOM 155 N TYR A 11 -4.498 -1.641 -7.144 1.00 1.00 N ATOM 156 CA TYR A 11 -3.518 -0.563 -7.209 1.00 1.00 C ATOM 157 C TYR A 11 -2.087 -1.038 -6.931 1.00 1.00 C ATOM 158 O TYR A 11 -1.325 -0.346 -6.258 1.00 1.00 O ATOM 159 CB TYR A 11 -3.894 0.535 -6.208 1.00 1.00 C ATOM 160 CG TYR A 11 -5.074 1.315 -6.740 1.00 1.00 C ATOM 161 CD1 TYR A 11 -6.378 0.868 -6.492 1.00 1.00 C ATOM 162 CD2 TYR A 11 -4.866 2.487 -7.479 1.00 1.00 C ATOM 163 CE1 TYR A 11 -7.472 1.591 -6.983 1.00 1.00 C ATOM 164 CE2 TYR A 11 -5.961 3.210 -7.970 1.00 1.00 C ATOM 165 CZ TYR A 11 -7.263 2.762 -7.722 1.00 1.00 C ATOM 166 OH TYR A 11 -8.342 3.474 -8.206 1.00 1.00 O ATOM 0 H TYR A 11 -4.248 -2.419 -6.533 1.00 1.00 H new ATOM 0 HA TYR A 11 -3.537 -0.177 -8.228 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -4.141 0.093 -5.243 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -3.046 1.201 -6.046 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -6.540 -0.035 -5.922 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -3.861 2.833 -7.670 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -8.477 1.245 -6.792 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -5.800 4.113 -8.540 1.00 1.00 H new ATOM 0 HH TYR A 11 -8.022 4.260 -8.696 1.00 1.00 H new ATOM 176 N PRO A 12 -1.696 -2.174 -7.449 1.00 1.00 N ATOM 177 CA PRO A 12 -0.310 -2.694 -7.320 1.00 1.00 C ATOM 178 C PRO A 12 0.542 -2.176 -8.475 1.00 1.00 C ATOM 179 O PRO A 12 0.254 -2.464 -9.637 1.00 1.00 O ATOM 180 CB PRO A 12 -0.487 -4.223 -7.398 1.00 1.00 C ATOM 181 CG PRO A 12 -1.952 -4.457 -7.648 1.00 1.00 C ATOM 182 CD PRO A 12 -2.504 -3.147 -8.214 1.00 1.00 C ATOM 0 HA PRO A 12 0.191 -2.384 -6.403 1.00 1.00 H new ATOM 0 HB2 PRO A 12 0.118 -4.646 -8.200 1.00 1.00 H new ATOM 0 HB3 PRO A 12 -0.168 -4.701 -6.472 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -2.101 -5.277 -8.350 1.00 1.00 H new ATOM 0 HG3 PRO A 12 -2.465 -4.729 -6.726 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -2.351 -3.061 -9.290 1.00 1.00 H new ATOM 0 HD3 PRO A 12 -3.573 -3.033 -8.034 1.00 1.00 H new ATOM 190 N VAL A 13 1.566 -1.392 -8.163 1.00 1.00 N ATOM 191 CA VAL A 13 2.405 -0.813 -9.209 1.00 1.00 C ATOM 192 C VAL A 13 3.886 -0.948 -8.876 1.00 1.00 C ATOM 193 O VAL A 13 4.292 -0.776 -7.727 1.00 1.00 O ATOM 194 CB VAL A 13 2.069 0.669 -9.366 1.00 1.00 C ATOM 195 CG1 VAL A 13 2.609 1.184 -10.701 1.00 1.00 C ATOM 196 CG2 VAL A 13 0.553 0.858 -9.321 1.00 1.00 C ATOM 0 H VAL A 13 1.834 -1.144 -7.211 1.00 1.00 H new ATOM 0 HA VAL A 13 2.207 -1.353 -10.135 1.00 1.00 H new ATOM 0 HB VAL A 13 2.529 1.229 -8.552 1.00 1.00 H new ATOM 0 HG11 VAL A 13 2.367 2.241 -10.808 1.00 1.00 H new ATOM 0 HG12 VAL A 13 3.691 1.055 -10.730 1.00 1.00 H new ATOM 0 HG13 VAL A 13 2.155 0.623 -11.518 1.00 1.00 H new ATOM 0 HG21 VAL A 13 0.315 1.916 -9.433 1.00 1.00 H new ATOM 0 HG22 VAL A 13 0.092 0.294 -10.132 1.00 1.00 H new ATOM 0 HG23 VAL A 13 0.170 0.499 -8.366 1.00 1.00 H new ATOM 206 N SER A 14 4.692 -1.236 -9.893 1.00 1.00 N ATOM 207 CA SER A 14 6.128 -1.354 -9.695 1.00 1.00 C ATOM 208 C SER A 14 6.647 -0.092 -9.019 1.00 1.00 C ATOM 209 O SER A 14 7.593 -0.135 -8.233 1.00 1.00 O ATOM 210 CB SER A 14 6.829 -1.549 -11.040 1.00 1.00 C ATOM 211 OG SER A 14 6.674 -0.376 -11.827 1.00 1.00 O ATOM 0 H SER A 14 4.378 -1.390 -10.851 1.00 1.00 H new ATOM 0 HA SER A 14 6.336 -2.218 -9.064 1.00 1.00 H new ATOM 0 HB2 SER A 14 7.887 -1.759 -10.884 1.00 1.00 H new ATOM 0 HB3 SER A 14 6.407 -2.408 -11.561 1.00 1.00 H new ATOM 0 HG SER A 14 7.124 -0.498 -12.689 1.00 1.00 H new ATOM 217 N LYS A 15 6.004 1.032 -9.326 1.00 1.00 N ATOM 218 CA LYS A 15 6.381 2.309 -8.732 1.00 1.00 C ATOM 219 C LYS A 15 6.265 2.233 -7.215 1.00 1.00 C ATOM 220 O LYS A 15 6.956 2.949 -6.491 1.00 1.00 O ATOM 221 CB LYS A 15 5.472 3.424 -9.259 1.00 1.00 C ATOM 222 CG LYS A 15 5.709 3.616 -10.759 1.00 1.00 C ATOM 223 CD LYS A 15 4.906 4.823 -11.252 1.00 1.00 C ATOM 224 CE LYS A 15 5.044 4.944 -12.771 1.00 1.00 C ATOM 225 NZ LYS A 15 4.562 6.285 -13.209 1.00 1.00 N ATOM 0 H LYS A 15 5.223 1.083 -9.980 1.00 1.00 H new ATOM 0 HA LYS A 15 7.413 2.529 -9.004 1.00 1.00 H new ATOM 0 HB2 LYS A 15 4.427 3.172 -9.075 1.00 1.00 H new ATOM 0 HB3 LYS A 15 5.674 4.354 -8.727 1.00 1.00 H new ATOM 0 HG2 LYS A 15 6.771 3.768 -10.954 1.00 1.00 H new ATOM 0 HG3 LYS A 15 5.410 2.720 -11.303 1.00 1.00 H new ATOM 0 HD2 LYS A 15 3.857 4.710 -10.980 1.00 1.00 H new ATOM 0 HD3 LYS A 15 5.265 5.733 -10.770 1.00 1.00 H new ATOM 0 HE2 LYS A 15 6.085 4.806 -13.064 1.00 1.00 H new ATOM 0 HE3 LYS A 15 4.468 4.160 -13.263 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 4.656 6.367 -14.241 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 3.563 6.399 -12.942 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 5.130 7.025 -12.750 1.00 1.00 H new ATOM 239 N CYS A 16 5.386 1.354 -6.740 1.00 1.00 N ATOM 240 CA CYS A 16 5.188 1.188 -5.306 1.00 1.00 C ATOM 241 C CYS A 16 6.450 0.627 -4.662 1.00 1.00 C ATOM 242 O CYS A 16 6.692 0.826 -3.472 1.00 1.00 O ATOM 243 CB CYS A 16 4.007 0.250 -5.044 1.00 1.00 C ATOM 244 SG CYS A 16 2.543 0.875 -5.906 1.00 1.00 S ATOM 0 H CYS A 16 4.805 0.751 -7.323 1.00 1.00 H new ATOM 0 HA CYS A 16 4.972 2.162 -4.867 1.00 1.00 H new ATOM 0 HB2 CYS A 16 4.244 -0.757 -5.389 1.00 1.00 H new ATOM 0 HB3 CYS A 16 3.812 0.183 -3.974 1.00 1.00 H new ATOM 0 HG CYS A 16 1.474 0.527 -5.254 1.00 1.00 H new ATOM 249 N GLN A 17 7.257 -0.069 -5.458 1.00 1.00 N ATOM 250 CA GLN A 17 8.501 -0.636 -4.953 1.00 1.00 C ATOM 251 C GLN A 17 9.201 0.372 -4.050 1.00 1.00 C ATOM 252 O GLN A 17 10.069 0.014 -3.255 1.00 1.00 O ATOM 253 CB GLN A 17 9.417 -1.010 -6.122 1.00 1.00 C ATOM 254 CG GLN A 17 9.948 0.265 -6.780 1.00 1.00 C ATOM 255 CD GLN A 17 10.541 -0.060 -8.146 1.00 1.00 C ATOM 256 OE1 GLN A 17 9.952 -0.820 -8.915 1.00 1.00 O ATOM 257 NE2 GLN A 17 11.680 0.474 -8.495 1.00 1.00 N ATOM 0 H GLN A 17 7.074 -0.252 -6.445 1.00 1.00 H new ATOM 0 HA GLN A 17 8.274 -1.533 -4.377 1.00 1.00 H new ATOM 0 HB2 GLN A 17 10.246 -1.622 -5.767 1.00 1.00 H new ATOM 0 HB3 GLN A 17 8.869 -1.607 -6.851 1.00 1.00 H new ATOM 0 HG2 GLN A 17 9.142 0.991 -6.888 1.00 1.00 H new ATOM 0 HG3 GLN A 17 10.706 0.723 -6.145 1.00 1.00 H new ATOM 0 HE21 GLN A 17 12.165 1.103 -7.856 1.00 1.00 H new ATOM 0 HE22 GLN A 17 12.084 0.262 -9.407 1.00 1.00 H new ATOM 266 N LEU A 18 8.811 1.637 -4.181 1.00 1.00 N ATOM 267 CA LEU A 18 9.389 2.698 -3.364 1.00 1.00 C ATOM 268 C LEU A 18 8.486 3.000 -2.174 1.00 1.00 C ATOM 269 O LEU A 18 7.437 3.626 -2.325 1.00 1.00 O ATOM 270 CB LEU A 18 9.572 3.967 -4.200 1.00 1.00 C ATOM 271 CG LEU A 18 10.463 3.667 -5.406 1.00 1.00 C ATOM 272 CD1 LEU A 18 10.614 4.930 -6.257 1.00 1.00 C ATOM 273 CD2 LEU A 18 11.841 3.215 -4.919 1.00 1.00 C ATOM 0 H LEU A 18 8.100 1.951 -4.842 1.00 1.00 H new ATOM 0 HA LEU A 18 10.360 2.363 -3.000 1.00 1.00 H new ATOM 0 HB2 LEU A 18 8.603 4.336 -4.535 1.00 1.00 H new ATOM 0 HB3 LEU A 18 10.020 4.753 -3.592 1.00 1.00 H new ATOM 0 HG LEU A 18 10.010 2.877 -6.005 1.00 1.00 H new ATOM 0 HD11 LEU A 18 11.249 4.716 -7.117 1.00 1.00 H new ATOM 0 HD12 LEU A 18 9.633 5.255 -6.603 1.00 1.00 H new ATOM 0 HD13 LEU A 18 11.068 5.720 -5.658 1.00 1.00 H new ATOM 0 HD21 LEU A 18 12.478 3.001 -5.777 1.00 1.00 H new ATOM 0 HD22 LEU A 18 12.293 4.006 -4.320 1.00 1.00 H new ATOM 0 HD23 LEU A 18 11.735 2.316 -4.312 1.00 1.00 H new ATOM 285 N ALA A 19 8.897 2.549 -0.994 1.00 1.00 N ATOM 286 CA ALA A 19 8.113 2.783 0.213 1.00 1.00 C ATOM 287 C ALA A 19 7.631 4.228 0.264 1.00 1.00 C ATOM 288 O ALA A 19 6.691 4.554 0.989 1.00 1.00 O ATOM 289 CB ALA A 19 8.955 2.476 1.452 1.00 1.00 C ATOM 0 H ALA A 19 9.760 2.025 -0.848 1.00 1.00 H new ATOM 0 HA ALA A 19 7.245 2.123 0.195 1.00 1.00 H new ATOM 0 HB1 ALA A 19 8.361 2.654 2.349 1.00 1.00 H new ATOM 0 HB2 ALA A 19 9.272 1.433 1.427 1.00 1.00 H new ATOM 0 HB3 ALA A 19 9.833 3.122 1.464 1.00 1.00 H new ATOM 295 N ASN A 20 8.275 5.089 -0.517 1.00 1.00 N ATOM 296 CA ASN A 20 7.898 6.496 -0.556 1.00 1.00 C ATOM 297 C ASN A 20 6.657 6.679 -1.422 1.00 1.00 C ATOM 298 O ASN A 20 5.694 7.330 -1.018 1.00 1.00 O ATOM 299 CB ASN A 20 9.050 7.333 -1.117 1.00 1.00 C ATOM 300 CG ASN A 20 10.246 7.272 -0.173 1.00 1.00 C ATOM 301 OD1 ASN A 20 10.080 7.339 1.046 1.00 1.00 O ATOM 302 ND2 ASN A 20 11.448 7.147 -0.665 1.00 1.00 N ATOM 0 H ASN A 20 9.054 4.840 -1.126 1.00 1.00 H new ATOM 0 HA ASN A 20 7.678 6.830 0.458 1.00 1.00 H new ATOM 0 HB2 ASN A 20 9.334 6.962 -2.102 1.00 1.00 H new ATOM 0 HB3 ASN A 20 8.730 8.367 -1.246 1.00 1.00 H new ATOM 0 HD21 ASN A 20 12.253 7.105 -0.040 1.00 1.00 H new ATOM 0 HD22 ASN A 20 11.583 7.092 -1.675 1.00 1.00 H new ATOM 309 N GLN A 21 6.686 6.088 -2.611 1.00 1.00 N ATOM 310 CA GLN A 21 5.552 6.167 -3.524 1.00 1.00 C ATOM 311 C GLN A 21 4.314 5.544 -2.888 1.00 1.00 C ATOM 312 O GLN A 21 3.201 6.045 -3.044 1.00 1.00 O ATOM 313 CB GLN A 21 5.881 5.427 -4.823 1.00 1.00 C ATOM 314 CG GLN A 21 6.943 6.203 -5.603 1.00 1.00 C ATOM 315 CD GLN A 21 6.335 7.474 -6.185 1.00 1.00 C ATOM 316 OE1 GLN A 21 5.171 7.479 -6.586 1.00 1.00 O ATOM 317 NE2 GLN A 21 7.059 8.557 -6.256 1.00 1.00 N ATOM 0 H GLN A 21 7.478 5.551 -2.964 1.00 1.00 H new ATOM 0 HA GLN A 21 5.351 7.216 -3.740 1.00 1.00 H new ATOM 0 HB2 GLN A 21 6.241 4.423 -4.600 1.00 1.00 H new ATOM 0 HB3 GLN A 21 4.981 5.316 -5.427 1.00 1.00 H new ATOM 0 HG2 GLN A 21 7.776 6.456 -4.947 1.00 1.00 H new ATOM 0 HG3 GLN A 21 7.345 5.582 -6.404 1.00 1.00 H new ATOM 0 HE21 GLN A 21 8.023 8.549 -5.923 1.00 1.00 H new ATOM 0 HE22 GLN A 21 6.661 9.412 -6.645 1.00 1.00 H new ATOM 326 N CYS A 22 4.521 4.440 -2.179 1.00 1.00 N ATOM 327 CA CYS A 22 3.421 3.719 -1.544 1.00 1.00 C ATOM 328 C CYS A 22 2.557 4.644 -0.690 1.00 1.00 C ATOM 329 O CYS A 22 1.357 4.780 -0.929 1.00 1.00 O ATOM 330 CB CYS A 22 3.977 2.603 -0.661 1.00 1.00 C ATOM 331 SG CYS A 22 4.777 1.356 -1.702 1.00 1.00 S ATOM 0 H CYS A 22 5.440 4.024 -2.029 1.00 1.00 H new ATOM 0 HA CYS A 22 2.799 3.303 -2.336 1.00 1.00 H new ATOM 0 HB2 CYS A 22 4.693 3.011 0.052 1.00 1.00 H new ATOM 0 HB3 CYS A 22 3.174 2.148 -0.082 1.00 1.00 H new ATOM 0 HG CYS A 22 4.000 0.320 -1.813 1.00 1.00 H new ATOM 336 N ASN A 23 3.167 5.259 0.317 1.00 1.00 N ATOM 337 CA ASN A 23 2.427 6.121 1.234 1.00 1.00 C ATOM 338 C ASN A 23 1.947 7.397 0.544 1.00 1.00 C ATOM 339 O ASN A 23 0.813 7.829 0.746 1.00 1.00 O ATOM 340 CB ASN A 23 3.306 6.483 2.431 1.00 1.00 C ATOM 341 CG ASN A 23 4.317 7.555 2.041 1.00 1.00 C ATOM 342 OD1 ASN A 23 4.936 7.469 0.980 1.00 1.00 O ATOM 343 ND2 ASN A 23 4.526 8.564 2.841 1.00 1.00 N ATOM 0 H ASN A 23 4.164 5.179 0.519 1.00 1.00 H new ATOM 0 HA ASN A 23 1.549 5.571 1.573 1.00 1.00 H new ATOM 0 HB2 ASN A 23 2.685 6.841 3.252 1.00 1.00 H new ATOM 0 HB3 ASN A 23 3.827 5.595 2.790 1.00 1.00 H new ATOM 0 HD21 ASN A 23 5.203 9.284 2.588 1.00 1.00 H new ATOM 0 HD22 ASN A 23 4.012 8.633 3.719 1.00 1.00 H new ATOM 350 N TYR A 24 2.811 7.999 -0.265 1.00 1.00 N ATOM 351 CA TYR A 24 2.450 9.225 -0.970 1.00 1.00 C ATOM 352 C TYR A 24 1.314 8.968 -1.957 1.00 1.00 C ATOM 353 O TYR A 24 0.295 9.659 -1.939 1.00 1.00 O ATOM 354 CB TYR A 24 3.661 9.768 -1.725 1.00 1.00 C ATOM 355 CG TYR A 24 4.363 10.801 -0.874 1.00 1.00 C ATOM 356 CD1 TYR A 24 3.991 12.147 -0.958 1.00 1.00 C ATOM 357 CD2 TYR A 24 5.386 10.410 0.001 1.00 1.00 C ATOM 358 CE1 TYR A 24 4.641 13.104 -0.169 1.00 1.00 C ATOM 359 CE2 TYR A 24 6.035 11.367 0.790 1.00 1.00 C ATOM 360 CZ TYR A 24 5.663 12.714 0.705 1.00 1.00 C ATOM 361 OH TYR A 24 6.302 13.657 1.483 1.00 1.00 O ATOM 0 H TYR A 24 3.757 7.664 -0.449 1.00 1.00 H new ATOM 0 HA TYR A 24 2.118 9.956 -0.233 1.00 1.00 H new ATOM 0 HB2 TYR A 24 4.346 8.955 -1.968 1.00 1.00 H new ATOM 0 HB3 TYR A 24 3.345 10.212 -2.669 1.00 1.00 H new ATOM 0 HD1 TYR A 24 3.202 12.448 -1.632 1.00 1.00 H new ATOM 0 HD2 TYR A 24 5.673 9.371 0.066 1.00 1.00 H new ATOM 0 HE1 TYR A 24 4.354 14.143 -0.235 1.00 1.00 H new ATOM 0 HE2 TYR A 24 6.823 11.066 1.465 1.00 1.00 H new ATOM 0 HH TYR A 24 6.984 13.219 2.033 1.00 1.00 H new ATOM 371 N ASP A 25 1.500 7.975 -2.819 1.00 1.00 N ATOM 372 CA ASP A 25 0.489 7.639 -3.816 1.00 1.00 C ATOM 373 C ASP A 25 -0.804 7.173 -3.151 1.00 1.00 C ATOM 374 O ASP A 25 -1.893 7.608 -3.525 1.00 1.00 O ATOM 375 CB ASP A 25 1.014 6.537 -4.735 1.00 1.00 C ATOM 376 CG ASP A 25 2.264 7.016 -5.463 1.00 1.00 C ATOM 377 OD1 ASP A 25 2.560 8.197 -5.378 1.00 1.00 O ATOM 378 OD2 ASP A 25 2.908 6.196 -6.096 1.00 1.00 O ATOM 0 H ASP A 25 2.336 7.391 -2.848 1.00 1.00 H new ATOM 0 HA ASP A 25 0.276 8.535 -4.398 1.00 1.00 H new ATOM 0 HB2 ASP A 25 1.242 5.644 -4.152 1.00 1.00 H new ATOM 0 HB3 ASP A 25 0.247 6.259 -5.457 1.00 1.00 H new ATOM 383 N CYS A 26 -0.680 6.289 -2.168 1.00 1.00 N ATOM 384 CA CYS A 26 -1.852 5.786 -1.462 1.00 1.00 C ATOM 385 C CYS A 26 -2.633 6.941 -0.841 1.00 1.00 C ATOM 386 O CYS A 26 -3.858 7.003 -0.949 1.00 1.00 O ATOM 387 CB CYS A 26 -1.422 4.802 -0.372 1.00 1.00 C ATOM 388 SG CYS A 26 -0.839 3.270 -1.139 1.00 1.00 S ATOM 0 H CYS A 26 0.210 5.909 -1.844 1.00 1.00 H new ATOM 0 HA CYS A 26 -2.496 5.271 -2.175 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -0.631 5.240 0.237 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -2.259 4.592 0.294 1.00 1.00 H new ATOM 0 HG CYS A 26 0.450 3.328 -1.300 1.00 1.00 H new ATOM 393 N LYS A 27 -1.917 7.857 -0.199 1.00 1.00 N ATOM 394 CA LYS A 27 -2.554 9.017 0.410 1.00 1.00 C ATOM 395 C LYS A 27 -3.378 9.764 -0.633 1.00 1.00 C ATOM 396 O LYS A 27 -4.492 10.212 -0.361 1.00 1.00 O ATOM 397 CB LYS A 27 -1.489 9.950 0.993 1.00 1.00 C ATOM 398 CG LYS A 27 -1.013 9.404 2.341 1.00 1.00 C ATOM 399 CD LYS A 27 0.327 10.046 2.709 1.00 1.00 C ATOM 400 CE LYS A 27 0.793 9.513 4.065 1.00 1.00 C ATOM 401 NZ LYS A 27 2.216 9.897 4.285 1.00 1.00 N ATOM 0 H LYS A 27 -0.904 7.820 -0.087 1.00 1.00 H new ATOM 0 HA LYS A 27 -3.212 8.680 1.211 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -0.648 10.033 0.305 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -1.898 10.952 1.119 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -1.753 9.615 3.113 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -0.907 8.320 2.289 1.00 1.00 H new ATOM 0 HD2 LYS A 27 1.071 9.824 1.944 1.00 1.00 H new ATOM 0 HD3 LYS A 27 0.224 11.130 2.748 1.00 1.00 H new ATOM 0 HE2 LYS A 27 0.168 9.918 4.861 1.00 1.00 H new ATOM 0 HE3 LYS A 27 0.688 8.429 4.097 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 2.712 9.125 4.774 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 2.673 10.076 3.368 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 2.257 10.758 4.867 1.00 1.00 H new ATOM 415 N LEU A 28 -2.812 9.895 -1.829 1.00 1.00 N ATOM 416 CA LEU A 28 -3.490 10.582 -2.924 1.00 1.00 C ATOM 417 C LEU A 28 -4.658 9.757 -3.453 1.00 1.00 C ATOM 418 O LEU A 28 -5.686 10.304 -3.851 1.00 1.00 O ATOM 419 CB LEU A 28 -2.504 10.826 -4.070 1.00 1.00 C ATOM 420 CG LEU A 28 -1.403 11.782 -3.607 1.00 1.00 C ATOM 421 CD1 LEU A 28 -0.286 11.816 -4.651 1.00 1.00 C ATOM 422 CD2 LEU A 28 -1.985 13.189 -3.440 1.00 1.00 C ATOM 0 H LEU A 28 -1.887 9.535 -2.065 1.00 1.00 H new ATOM 0 HA LEU A 28 -3.870 11.529 -2.541 1.00 1.00 H new ATOM 0 HB2 LEU A 28 -2.067 9.882 -4.394 1.00 1.00 H new ATOM 0 HB3 LEU A 28 -3.027 11.246 -4.929 1.00 1.00 H new ATOM 0 HG LEU A 28 -1.001 11.438 -2.654 1.00 1.00 H new ATOM 0 HD11 LEU A 28 0.499 12.497 -4.322 1.00 1.00 H new ATOM 0 HD12 LEU A 28 0.129 10.815 -4.773 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -0.689 12.160 -5.604 1.00 1.00 H new ATOM 0 HD21 LEU A 28 -1.201 13.870 -3.110 1.00 1.00 H new ATOM 0 HD22 LEU A 28 -2.386 13.532 -4.393 1.00 1.00 H new ATOM 0 HD23 LEU A 28 -2.783 13.167 -2.697 1.00 1.00 H new ATOM 434 N ASP A 29 -4.478 8.441 -3.491 1.00 1.00 N ATOM 435 CA ASP A 29 -5.507 7.554 -4.027 1.00 1.00 C ATOM 436 C ASP A 29 -6.388 6.933 -2.942 1.00 1.00 C ATOM 437 O ASP A 29 -7.606 7.108 -2.950 1.00 1.00 O ATOM 438 CB ASP A 29 -4.842 6.428 -4.819 1.00 1.00 C ATOM 439 CG ASP A 29 -4.169 6.989 -6.065 1.00 1.00 C ATOM 440 OD1 ASP A 29 -4.448 8.128 -6.403 1.00 1.00 O ATOM 441 OD2 ASP A 29 -3.384 6.272 -6.664 1.00 1.00 O ATOM 0 H ASP A 29 -3.637 7.967 -3.160 1.00 1.00 H new ATOM 0 HA ASP A 29 -6.149 8.164 -4.663 1.00 1.00 H new ATOM 0 HB2 ASP A 29 -4.105 5.921 -4.196 1.00 1.00 H new ATOM 0 HB3 ASP A 29 -5.586 5.684 -5.102 1.00 1.00 H new ATOM 446 N LYS A 30 -5.781 6.165 -2.044 1.00 1.00 N ATOM 447 CA LYS A 30 -6.550 5.472 -1.012 1.00 1.00 C ATOM 448 C LYS A 30 -6.590 6.231 0.312 1.00 1.00 C ATOM 449 O LYS A 30 -7.118 5.727 1.303 1.00 1.00 O ATOM 450 CB LYS A 30 -5.953 4.083 -0.797 1.00 1.00 C ATOM 451 CG LYS A 30 -5.764 3.405 -2.156 1.00 1.00 C ATOM 452 CD LYS A 30 -7.107 3.332 -2.885 1.00 1.00 C ATOM 453 CE LYS A 30 -6.992 2.371 -4.069 1.00 1.00 C ATOM 454 NZ LYS A 30 -8.354 1.959 -4.509 1.00 1.00 N ATOM 0 H LYS A 30 -4.774 6.007 -2.007 1.00 1.00 H new ATOM 0 HA LYS A 30 -7.580 5.401 -1.361 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -4.997 4.160 -0.279 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -6.610 3.485 -0.166 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -5.044 3.963 -2.755 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -5.358 2.403 -2.020 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -7.886 2.993 -2.202 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -7.398 4.323 -3.234 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -6.463 2.852 -4.891 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -6.410 1.495 -3.784 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -8.280 1.374 -5.366 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -8.812 1.410 -3.753 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -8.923 2.805 -4.716 1.00 1.00 H new ATOM 468 N HIS A 31 -6.054 7.442 0.327 1.00 1.00 N ATOM 469 CA HIS A 31 -6.066 8.252 1.542 1.00 1.00 C ATOM 470 C HIS A 31 -5.483 7.482 2.726 1.00 1.00 C ATOM 471 O HIS A 31 -5.833 7.744 3.878 1.00 1.00 O ATOM 472 CB HIS A 31 -7.503 8.663 1.864 1.00 1.00 C ATOM 473 CG HIS A 31 -8.124 9.311 0.655 1.00 1.00 C ATOM 474 ND1 HIS A 31 -9.174 8.731 -0.040 1.00 1.00 N ATOM 475 CD2 HIS A 31 -7.852 10.491 0.003 1.00 1.00 C ATOM 476 CE1 HIS A 31 -9.492 9.553 -1.057 1.00 1.00 C ATOM 477 NE2 HIS A 31 -8.717 10.640 -1.077 1.00 1.00 N ATOM 0 H HIS A 31 -5.609 7.884 -0.477 1.00 1.00 H new ATOM 0 HA HIS A 31 -5.451 9.135 1.370 1.00 1.00 H new ATOM 0 HB2 HIS A 31 -8.084 7.790 2.160 1.00 1.00 H new ATOM 0 HB3 HIS A 31 -7.514 9.355 2.706 1.00 1.00 H new ATOM 0 HD2 HIS A 31 -7.084 11.195 0.286 1.00 1.00 H new ATOM 0 HE1 HIS A 31 -10.279 9.357 -1.770 1.00 1.00 H new ATOM 0 HE2 HIS A 31 -8.751 11.413 -1.741 1.00 1.00 H new ATOM 485 N ALA A 32 -4.589 6.541 2.443 1.00 1.00 N ATOM 486 CA ALA A 32 -3.961 5.761 3.505 1.00 1.00 C ATOM 487 C ALA A 32 -3.086 6.667 4.363 1.00 1.00 C ATOM 488 O ALA A 32 -2.577 7.679 3.884 1.00 1.00 O ATOM 489 CB ALA A 32 -3.112 4.639 2.905 1.00 1.00 C ATOM 0 H ALA A 32 -4.285 6.301 1.499 1.00 1.00 H new ATOM 0 HA ALA A 32 -4.741 5.320 4.126 1.00 1.00 H new ATOM 0 HB1 ALA A 32 -2.649 4.064 3.707 1.00 1.00 H new ATOM 0 HB2 ALA A 32 -3.745 3.983 2.308 1.00 1.00 H new ATOM 0 HB3 ALA A 32 -2.336 5.069 2.272 1.00 1.00 H new ATOM 495 N ARG A 33 -2.915 6.305 5.630 1.00 1.00 N ATOM 496 CA ARG A 33 -2.103 7.115 6.535 1.00 1.00 C ATOM 497 C ARG A 33 -0.614 6.923 6.269 1.00 1.00 C ATOM 498 O ARG A 33 0.158 7.881 6.293 1.00 1.00 O ATOM 499 CB ARG A 33 -2.400 6.742 7.987 1.00 1.00 C ATOM 500 CG ARG A 33 -3.851 7.101 8.317 1.00 1.00 C ATOM 501 CD ARG A 33 -4.066 7.018 9.828 1.00 1.00 C ATOM 502 NE ARG A 33 -5.480 7.178 10.148 1.00 1.00 N ATOM 503 CZ ARG A 33 -5.869 7.626 11.337 1.00 1.00 C ATOM 504 NH1 ARG A 33 -4.980 7.930 12.242 1.00 1.00 N ATOM 505 NH2 ARG A 33 -7.141 7.761 11.599 1.00 1.00 N ATOM 0 H ARG A 33 -3.321 5.469 6.050 1.00 1.00 H new ATOM 0 HA ARG A 33 -2.359 8.160 6.358 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -2.233 5.676 8.142 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -1.722 7.271 8.656 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -4.078 8.106 7.961 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -4.531 6.420 7.804 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -3.708 6.058 10.201 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -3.483 7.792 10.328 1.00 1.00 H new ATOM 0 HE ARG A 33 -6.182 6.942 9.447 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -3.986 7.824 12.037 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -5.278 8.274 13.155 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -7.836 7.523 10.891 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -7.440 8.105 12.512 1.00 1.00 H new ATOM 519 N SER A 34 -0.212 5.678 6.037 1.00 1.00 N ATOM 520 CA SER A 34 1.195 5.376 5.799 1.00 1.00 C ATOM 521 C SER A 34 1.386 4.523 4.545 1.00 1.00 C ATOM 522 O SER A 34 2.516 4.227 4.155 1.00 1.00 O ATOM 523 CB SER A 34 1.762 4.635 7.005 1.00 1.00 C ATOM 524 OG SER A 34 2.796 5.414 7.592 1.00 1.00 O ATOM 0 H SER A 34 -0.833 4.869 6.009 1.00 1.00 H new ATOM 0 HA SER A 34 1.722 6.318 5.648 1.00 1.00 H new ATOM 0 HB2 SER A 34 0.974 4.447 7.734 1.00 1.00 H new ATOM 0 HB3 SER A 34 2.152 3.664 6.699 1.00 1.00 H new ATOM 0 HG SER A 34 3.161 4.941 8.369 1.00 1.00 H new ATOM 530 N GLY A 35 0.285 4.128 3.918 1.00 1.00 N ATOM 531 CA GLY A 35 0.362 3.294 2.725 1.00 1.00 C ATOM 532 C GLY A 35 1.579 2.373 2.778 1.00 1.00 C ATOM 533 O GLY A 35 2.703 2.800 2.512 1.00 1.00 O ATOM 0 H GLY A 35 -0.662 4.368 4.211 1.00 1.00 H new ATOM 0 HA2 GLY A 35 -0.546 2.698 2.635 1.00 1.00 H new ATOM 0 HA3 GLY A 35 0.418 3.926 1.838 1.00 1.00 H new ATOM 537 N GLU A 36 1.346 1.109 3.117 1.00 1.00 N ATOM 538 CA GLU A 36 2.432 0.139 3.210 1.00 1.00 C ATOM 539 C GLU A 36 2.236 -0.966 2.177 1.00 1.00 C ATOM 540 O GLU A 36 1.157 -1.551 2.078 1.00 1.00 O ATOM 541 CB GLU A 36 2.485 -0.466 4.616 1.00 1.00 C ATOM 542 CG GLU A 36 2.804 0.634 5.632 1.00 1.00 C ATOM 543 CD GLU A 36 4.216 1.163 5.403 1.00 1.00 C ATOM 544 OE1 GLU A 36 4.977 0.491 4.728 1.00 1.00 O ATOM 545 OE2 GLU A 36 4.515 2.233 5.907 1.00 1.00 O ATOM 0 H GLU A 36 0.422 0.734 3.331 1.00 1.00 H new ATOM 0 HA GLU A 36 3.374 0.650 3.011 1.00 1.00 H new ATOM 0 HB2 GLU A 36 1.531 -0.934 4.858 1.00 1.00 H new ATOM 0 HB3 GLU A 36 3.244 -1.247 4.659 1.00 1.00 H new ATOM 0 HG2 GLU A 36 2.083 1.446 5.539 1.00 1.00 H new ATOM 0 HG3 GLU A 36 2.714 0.242 6.645 1.00 1.00 H new ATOM 552 N CYS A 37 3.280 -1.238 1.402 1.00 1.00 N ATOM 553 CA CYS A 37 3.209 -2.270 0.372 1.00 1.00 C ATOM 554 C CYS A 37 3.951 -3.535 0.798 1.00 1.00 C ATOM 555 O CYS A 37 5.018 -3.468 1.409 1.00 1.00 O ATOM 556 CB CYS A 37 3.818 -1.742 -0.924 1.00 1.00 C ATOM 557 SG CYS A 37 2.596 -0.734 -1.802 1.00 1.00 S ATOM 0 H CYS A 37 4.180 -0.762 1.466 1.00 1.00 H new ATOM 0 HA CYS A 37 2.160 -2.522 0.220 1.00 1.00 H new ATOM 0 HB2 CYS A 37 4.705 -1.148 -0.705 1.00 1.00 H new ATOM 0 HB3 CYS A 37 4.138 -2.573 -1.552 1.00 1.00 H new ATOM 0 HG CYS A 37 2.770 0.519 -1.501 1.00 1.00 H new ATOM 562 N PHE A 38 3.378 -4.687 0.461 1.00 1.00 N ATOM 563 CA PHE A 38 3.989 -5.966 0.805 1.00 1.00 C ATOM 564 C PHE A 38 4.097 -6.850 -0.433 1.00 1.00 C ATOM 565 O PHE A 38 3.403 -6.631 -1.425 1.00 1.00 O ATOM 566 CB PHE A 38 3.157 -6.682 1.871 1.00 1.00 C ATOM 567 CG PHE A 38 3.102 -5.836 3.120 1.00 1.00 C ATOM 568 CD1 PHE A 38 2.171 -4.796 3.219 1.00 1.00 C ATOM 569 CD2 PHE A 38 3.981 -6.093 4.178 1.00 1.00 C ATOM 570 CE1 PHE A 38 2.120 -4.011 4.377 1.00 1.00 C ATOM 571 CE2 PHE A 38 3.930 -5.308 5.336 1.00 1.00 C ATOM 572 CZ PHE A 38 2.999 -4.267 5.435 1.00 1.00 C ATOM 0 H PHE A 38 2.497 -4.761 -0.047 1.00 1.00 H new ATOM 0 HA PHE A 38 4.988 -5.775 1.198 1.00 1.00 H new ATOM 0 HB2 PHE A 38 2.149 -6.865 1.498 1.00 1.00 H new ATOM 0 HB3 PHE A 38 3.595 -7.654 2.097 1.00 1.00 H new ATOM 0 HD1 PHE A 38 1.492 -4.599 2.402 1.00 1.00 H new ATOM 0 HD2 PHE A 38 4.698 -6.897 4.101 1.00 1.00 H new ATOM 0 HE1 PHE A 38 1.402 -3.208 4.454 1.00 1.00 H new ATOM 0 HE2 PHE A 38 4.609 -5.505 6.153 1.00 1.00 H new ATOM 0 HZ PHE A 38 2.959 -3.661 6.328 1.00 1.00 H new ATOM 582 N TYR A 39 4.968 -7.850 -0.367 1.00 1.00 N ATOM 583 CA TYR A 39 5.154 -8.762 -1.489 1.00 1.00 C ATOM 584 C TYR A 39 4.269 -9.993 -1.327 1.00 1.00 C ATOM 585 O TYR A 39 4.314 -10.669 -0.300 1.00 1.00 O ATOM 586 CB TYR A 39 6.620 -9.192 -1.578 1.00 1.00 C ATOM 587 CG TYR A 39 7.494 -7.973 -1.749 1.00 1.00 C ATOM 588 CD1 TYR A 39 7.695 -7.099 -0.674 1.00 1.00 C ATOM 589 CD2 TYR A 39 8.102 -7.716 -2.984 1.00 1.00 C ATOM 590 CE1 TYR A 39 8.505 -5.969 -0.833 1.00 1.00 C ATOM 591 CE2 TYR A 39 8.912 -6.585 -3.143 1.00 1.00 C ATOM 592 CZ TYR A 39 9.113 -5.711 -2.068 1.00 1.00 C ATOM 593 OH TYR A 39 9.911 -4.597 -2.225 1.00 1.00 O ATOM 0 H TYR A 39 5.552 -8.049 0.445 1.00 1.00 H new ATOM 0 HA TYR A 39 4.874 -8.243 -2.406 1.00 1.00 H new ATOM 0 HB2 TYR A 39 6.906 -9.734 -0.677 1.00 1.00 H new ATOM 0 HB3 TYR A 39 6.760 -9.873 -2.417 1.00 1.00 H new ATOM 0 HD1 TYR A 39 7.225 -7.297 0.278 1.00 1.00 H new ATOM 0 HD2 TYR A 39 7.946 -8.390 -3.813 1.00 1.00 H new ATOM 0 HE1 TYR A 39 8.661 -5.296 -0.003 1.00 1.00 H new ATOM 0 HE2 TYR A 39 9.382 -6.387 -4.095 1.00 1.00 H new ATOM 0 HH TYR A 39 10.256 -4.568 -3.142 1.00 1.00 H new ATOM 603 N ASP A 40 3.466 -10.278 -2.347 1.00 1.00 N ATOM 604 CA ASP A 40 2.579 -11.435 -2.307 1.00 1.00 C ATOM 605 C ASP A 40 3.185 -12.602 -3.080 1.00 1.00 C ATOM 606 O ASP A 40 4.342 -12.548 -3.496 1.00 1.00 O ATOM 607 CB ASP A 40 1.221 -11.072 -2.912 1.00 1.00 C ATOM 608 CG ASP A 40 1.367 -10.830 -4.410 1.00 1.00 C ATOM 609 OD1 ASP A 40 2.490 -10.839 -4.886 1.00 1.00 O ATOM 610 OD2 ASP A 40 0.352 -10.639 -5.061 1.00 1.00 O ATOM 0 H ASP A 40 3.411 -9.729 -3.205 1.00 1.00 H new ATOM 0 HA ASP A 40 2.447 -11.732 -1.267 1.00 1.00 H new ATOM 0 HB2 ASP A 40 0.507 -11.876 -2.733 1.00 1.00 H new ATOM 0 HB3 ASP A 40 0.824 -10.180 -2.428 1.00 1.00 H new ATOM 615 N GLU A 41 2.396 -13.655 -3.267 1.00 1.00 N ATOM 616 CA GLU A 41 2.865 -14.829 -3.993 1.00 1.00 C ATOM 617 C GLU A 41 3.081 -14.496 -5.466 1.00 1.00 C ATOM 618 O GLU A 41 3.949 -15.071 -6.122 1.00 1.00 O ATOM 619 CB GLU A 41 1.846 -15.963 -3.869 1.00 1.00 C ATOM 620 CG GLU A 41 1.739 -16.396 -2.406 1.00 1.00 C ATOM 621 CD GLU A 41 0.927 -15.373 -1.618 1.00 1.00 C ATOM 622 OE1 GLU A 41 0.258 -14.568 -2.243 1.00 1.00 O ATOM 623 OE2 GLU A 41 0.987 -15.410 -0.400 1.00 1.00 O ATOM 0 H GLU A 41 1.436 -13.720 -2.929 1.00 1.00 H new ATOM 0 HA GLU A 41 3.814 -15.145 -3.560 1.00 1.00 H new ATOM 0 HB2 GLU A 41 0.873 -15.633 -4.234 1.00 1.00 H new ATOM 0 HB3 GLU A 41 2.149 -16.808 -4.488 1.00 1.00 H new ATOM 0 HG2 GLU A 41 1.266 -17.376 -2.342 1.00 1.00 H new ATOM 0 HG3 GLU A 41 2.735 -16.494 -1.973 1.00 1.00 H new ATOM 630 N LYS A 42 2.284 -13.563 -5.978 1.00 1.00 N ATOM 631 CA LYS A 42 2.396 -13.158 -7.376 1.00 1.00 C ATOM 632 C LYS A 42 3.642 -12.305 -7.589 1.00 1.00 C ATOM 633 O LYS A 42 3.877 -11.796 -8.685 1.00 1.00 O ATOM 634 CB LYS A 42 1.158 -12.359 -7.789 1.00 1.00 C ATOM 635 CG LYS A 42 -0.103 -13.159 -7.460 1.00 1.00 C ATOM 636 CD LYS A 42 -1.334 -12.396 -7.952 1.00 1.00 C ATOM 637 CE LYS A 42 -2.602 -13.096 -7.458 1.00 1.00 C ATOM 638 NZ LYS A 42 -2.633 -13.076 -5.968 1.00 1.00 N ATOM 0 H LYS A 42 1.559 -13.076 -5.451 1.00 1.00 H new ATOM 0 HA LYS A 42 2.473 -14.056 -7.988 1.00 1.00 H new ATOM 0 HB2 LYS A 42 1.140 -11.402 -7.268 1.00 1.00 H new ATOM 0 HB3 LYS A 42 1.194 -12.140 -8.856 1.00 1.00 H new ATOM 0 HG2 LYS A 42 -0.057 -14.140 -7.932 1.00 1.00 H new ATOM 0 HG3 LYS A 42 -0.171 -13.325 -6.385 1.00 1.00 H new ATOM 0 HD2 LYS A 42 -1.308 -11.369 -7.588 1.00 1.00 H new ATOM 0 HD3 LYS A 42 -1.334 -12.348 -9.041 1.00 1.00 H new ATOM 0 HE2 LYS A 42 -3.485 -12.597 -7.857 1.00 1.00 H new ATOM 0 HE3 LYS A 42 -2.627 -14.124 -7.819 1.00 1.00 H new ATOM 0 HZ1 LYS A 42 -3.619 -13.129 -5.641 1.00 1.00 H new ATOM 0 HZ2 LYS A 42 -2.102 -13.890 -5.599 1.00 1.00 H new ATOM 0 HZ3 LYS A 42 -2.200 -12.195 -5.624 1.00 1.00 H new ATOM 652 N ARG A 43 4.434 -12.149 -6.534 1.00 1.00 N ATOM 653 CA ARG A 43 5.650 -11.349 -6.614 1.00 1.00 C ATOM 654 C ARG A 43 5.312 -9.903 -6.965 1.00 1.00 C ATOM 655 O ARG A 43 6.168 -9.148 -7.424 1.00 1.00 O ATOM 656 CB ARG A 43 6.594 -11.929 -7.671 1.00 1.00 C ATOM 657 CG ARG A 43 6.651 -13.451 -7.521 1.00 1.00 C ATOM 658 CD ARG A 43 7.040 -13.810 -6.086 1.00 1.00 C ATOM 659 NE ARG A 43 7.996 -12.840 -5.564 1.00 1.00 N ATOM 660 CZ ARG A 43 9.299 -12.967 -5.793 1.00 1.00 C ATOM 661 NH1 ARG A 43 9.743 -13.970 -6.500 1.00 1.00 N ATOM 662 NH2 ARG A 43 10.135 -12.087 -5.314 1.00 1.00 N ATOM 0 H ARG A 43 4.257 -12.563 -5.619 1.00 1.00 H new ATOM 0 HA ARG A 43 6.143 -11.372 -5.642 1.00 1.00 H new ATOM 0 HB2 ARG A 43 6.247 -11.664 -8.670 1.00 1.00 H new ATOM 0 HB3 ARG A 43 7.591 -11.504 -7.557 1.00 1.00 H new ATOM 0 HG2 ARG A 43 5.683 -13.887 -7.766 1.00 1.00 H new ATOM 0 HG3 ARG A 43 7.375 -13.869 -8.220 1.00 1.00 H new ATOM 0 HD2 ARG A 43 6.151 -13.831 -5.455 1.00 1.00 H new ATOM 0 HD3 ARG A 43 7.474 -14.810 -6.059 1.00 1.00 H new ATOM 0 HE ARG A 43 7.659 -12.050 -5.014 1.00 1.00 H new ATOM 0 HH11 ARG A 43 9.090 -14.657 -6.877 1.00 1.00 H new ATOM 0 HH12 ARG A 43 10.743 -14.067 -6.676 1.00 1.00 H new ATOM 0 HH21 ARG A 43 9.789 -11.301 -4.764 1.00 1.00 H new ATOM 0 HH22 ARG A 43 11.135 -12.185 -5.490 1.00 1.00 H new ATOM 676 N ASN A 44 4.057 -9.527 -6.741 1.00 1.00 N ATOM 677 CA ASN A 44 3.612 -8.169 -7.031 1.00 1.00 C ATOM 678 C ASN A 44 3.484 -7.370 -5.739 1.00 1.00 C ATOM 679 O ASN A 44 3.294 -7.938 -4.664 1.00 1.00 O ATOM 680 CB ASN A 44 2.261 -8.202 -7.753 1.00 1.00 C ATOM 681 CG ASN A 44 1.132 -7.969 -6.755 1.00 1.00 C ATOM 682 OD1 ASN A 44 1.151 -8.519 -5.653 1.00 1.00 O ATOM 683 ND2 ASN A 44 0.142 -7.182 -7.076 1.00 1.00 N ATOM 0 H ASN A 44 3.334 -10.139 -6.362 1.00 1.00 H new ATOM 0 HA ASN A 44 4.350 -7.690 -7.674 1.00 1.00 H new ATOM 0 HB2 ASN A 44 2.235 -7.437 -8.529 1.00 1.00 H new ATOM 0 HB3 ASN A 44 2.127 -9.164 -8.248 1.00 1.00 H new ATOM 0 HD21 ASN A 44 -0.617 -7.022 -6.414 1.00 1.00 H new ATOM 0 HD22 ASN A 44 0.127 -6.727 -7.989 1.00 1.00 H new ATOM 690 N LEU A 45 3.593 -6.051 -5.850 1.00 1.00 N ATOM 691 CA LEU A 45 3.506 -5.186 -4.679 1.00 1.00 C ATOM 692 C LEU A 45 2.052 -4.845 -4.366 1.00 1.00 C ATOM 693 O LEU A 45 1.417 -4.069 -5.082 1.00 1.00 O ATOM 694 CB LEU A 45 4.296 -3.898 -4.923 1.00 1.00 C ATOM 695 CG LEU A 45 5.693 -4.247 -5.440 1.00 1.00 C ATOM 696 CD1 LEU A 45 6.433 -2.964 -5.821 1.00 1.00 C ATOM 697 CD2 LEU A 45 6.474 -4.977 -4.344 1.00 1.00 C ATOM 0 H LEU A 45 3.741 -5.560 -6.732 1.00 1.00 H new ATOM 0 HA LEU A 45 3.930 -5.717 -3.827 1.00 1.00 H new ATOM 0 HB2 LEU A 45 3.775 -3.271 -5.646 1.00 1.00 H new ATOM 0 HB3 LEU A 45 4.371 -3.324 -3.999 1.00 1.00 H new ATOM 0 HG LEU A 45 5.605 -4.890 -6.316 1.00 1.00 H new ATOM 0 HD11 LEU A 45 7.428 -3.214 -6.189 1.00 1.00 H new ATOM 0 HD12 LEU A 45 5.878 -2.442 -6.600 1.00 1.00 H new ATOM 0 HD13 LEU A 45 6.521 -2.321 -4.945 1.00 1.00 H new ATOM 0 HD21 LEU A 45 7.470 -5.226 -4.711 1.00 1.00 H new ATOM 0 HD22 LEU A 45 6.561 -4.333 -3.469 1.00 1.00 H new ATOM 0 HD23 LEU A 45 5.949 -5.892 -4.071 1.00 1.00 H new ATOM 709 N GLN A 46 1.530 -5.430 -3.291 1.00 1.00 N ATOM 710 CA GLN A 46 0.153 -5.175 -2.887 1.00 1.00 C ATOM 711 C GLN A 46 0.078 -3.953 -1.976 1.00 1.00 C ATOM 712 O GLN A 46 0.720 -3.908 -0.926 1.00 1.00 O ATOM 713 CB GLN A 46 -0.411 -6.397 -2.158 1.00 1.00 C ATOM 714 CG GLN A 46 -0.459 -7.586 -3.120 1.00 1.00 C ATOM 715 CD GLN A 46 -1.492 -7.332 -4.213 1.00 1.00 C ATOM 716 OE1 GLN A 46 -1.524 -8.109 -5.260 1.00 1.00 O flip ATOM 717 NE2 GLN A 46 -2.291 -6.401 -4.108 1.00 1.00 N flip ATOM 0 H GLN A 46 2.037 -6.079 -2.689 1.00 1.00 H new ATOM 0 HA GLN A 46 -0.439 -4.981 -3.781 1.00 1.00 H new ATOM 0 HB2 GLN A 46 0.210 -6.638 -1.295 1.00 1.00 H new ATOM 0 HB3 GLN A 46 -1.410 -6.180 -1.781 1.00 1.00 H new ATOM 0 HG2 GLN A 46 0.523 -7.743 -3.566 1.00 1.00 H new ATOM 0 HG3 GLN A 46 -0.711 -8.496 -2.575 1.00 1.00 H new ATOM 0 HE21 GLN A 46 -2.263 -5.795 -3.288 1.00 1.00 H new ATOM 0 HE22 GLN A 46 -2.981 -6.236 -4.841 1.00 1.00 H new ATOM 726 N CYS A 47 -0.710 -2.964 -2.386 1.00 1.00 N ATOM 727 CA CYS A 47 -0.859 -1.742 -1.602 1.00 1.00 C ATOM 728 C CYS A 47 -1.851 -1.950 -0.460 1.00 1.00 C ATOM 729 O CYS A 47 -3.058 -2.049 -0.683 1.00 1.00 O ATOM 730 CB CYS A 47 -1.347 -0.605 -2.501 1.00 1.00 C ATOM 731 SG CYS A 47 -0.153 -0.336 -3.835 1.00 1.00 S ATOM 0 H CYS A 47 -1.252 -2.983 -3.250 1.00 1.00 H new ATOM 0 HA CYS A 47 0.112 -1.484 -1.179 1.00 1.00 H new ATOM 0 HB2 CYS A 47 -2.324 -0.850 -2.917 1.00 1.00 H new ATOM 0 HB3 CYS A 47 -1.468 0.308 -1.918 1.00 1.00 H new ATOM 0 HG CYS A 47 -0.785 -0.204 -4.963 1.00 1.00 H new ATOM 736 N ILE A 48 -1.334 -2.012 0.763 1.00 1.00 N ATOM 737 CA ILE A 48 -2.184 -2.208 1.931 1.00 1.00 C ATOM 738 C ILE A 48 -2.266 -0.929 2.757 1.00 1.00 C ATOM 739 O ILE A 48 -1.333 -0.588 3.484 1.00 1.00 O ATOM 740 CB ILE A 48 -1.630 -3.340 2.799 1.00 1.00 C ATOM 741 CG1 ILE A 48 -1.360 -4.568 1.926 1.00 1.00 C ATOM 742 CG2 ILE A 48 -2.652 -3.700 3.879 1.00 1.00 C ATOM 743 CD1 ILE A 48 -0.936 -5.740 2.813 1.00 1.00 C ATOM 0 H ILE A 48 -0.339 -1.930 0.970 1.00 1.00 H new ATOM 0 HA ILE A 48 -3.184 -2.470 1.586 1.00 1.00 H new ATOM 0 HB ILE A 48 -0.701 -3.016 3.269 1.00 1.00 H new ATOM 0 HG12 ILE A 48 -2.255 -4.830 1.362 1.00 1.00 H new ATOM 0 HG13 ILE A 48 -0.578 -4.346 1.199 1.00 1.00 H new ATOM 0 HG21 ILE A 48 -2.259 -4.506 4.498 1.00 1.00 H new ATOM 0 HG22 ILE A 48 -2.847 -2.827 4.501 1.00 1.00 H new ATOM 0 HG23 ILE A 48 -3.580 -4.024 3.408 1.00 1.00 H new ATOM 0 HD11 ILE A 48 -0.743 -6.615 2.192 1.00 1.00 H new ATOM 0 HD12 ILE A 48 -0.030 -5.475 3.358 1.00 1.00 H new ATOM 0 HD13 ILE A 48 -1.732 -5.966 3.522 1.00 1.00 H new ATOM 755 N CYS A 49 -3.387 -0.225 2.641 1.00 1.00 N ATOM 756 CA CYS A 49 -3.585 1.011 3.393 1.00 1.00 C ATOM 757 C CYS A 49 -3.716 0.715 4.884 1.00 1.00 C ATOM 758 O CYS A 49 -4.538 -0.106 5.294 1.00 1.00 O ATOM 759 CB CYS A 49 -4.843 1.724 2.901 1.00 1.00 C ATOM 760 SG CYS A 49 -4.781 1.890 1.099 1.00 1.00 S ATOM 0 H CYS A 49 -4.168 -0.486 2.038 1.00 1.00 H new ATOM 0 HA CYS A 49 -2.718 1.653 3.236 1.00 1.00 H new ATOM 0 HB2 CYS A 49 -5.730 1.162 3.194 1.00 1.00 H new ATOM 0 HB3 CYS A 49 -4.921 2.707 3.365 1.00 1.00 H new ATOM 0 HG CYS A 49 -5.724 1.172 0.564 1.00 1.00 H new ATOM 765 N ASP A 50 -2.897 1.384 5.690 1.00 1.00 N ATOM 766 CA ASP A 50 -2.922 1.176 7.135 1.00 1.00 C ATOM 767 C ASP A 50 -3.515 2.381 7.854 1.00 1.00 C ATOM 768 O ASP A 50 -3.221 3.526 7.510 1.00 1.00 O ATOM 769 CB ASP A 50 -1.505 0.947 7.656 1.00 1.00 C ATOM 770 CG ASP A 50 -0.732 2.261 7.625 1.00 1.00 C ATOM 771 OD1 ASP A 50 -1.333 3.286 7.903 1.00 1.00 O ATOM 772 OD2 ASP A 50 0.452 2.225 7.331 1.00 1.00 O ATOM 0 H ASP A 50 -2.213 2.070 5.371 1.00 1.00 H new ATOM 0 HA ASP A 50 -3.542 0.302 7.332 1.00 1.00 H new ATOM 0 HB2 ASP A 50 -1.539 0.557 8.673 1.00 1.00 H new ATOM 0 HB3 ASP A 50 -0.998 0.200 7.045 1.00 1.00 H new ATOM 777 N TYR A 51 -4.336 2.118 8.867 1.00 1.00 N ATOM 778 CA TYR A 51 -4.919 3.196 9.659 1.00 1.00 C ATOM 779 C TYR A 51 -4.358 3.174 11.073 1.00 1.00 C ATOM 780 O TYR A 51 -4.860 2.457 11.936 1.00 1.00 O ATOM 781 CB TYR A 51 -6.444 3.060 9.727 1.00 1.00 C ATOM 782 CG TYR A 51 -7.041 3.279 8.361 1.00 1.00 C ATOM 783 CD1 TYR A 51 -6.832 2.339 7.348 1.00 1.00 C ATOM 784 CD2 TYR A 51 -7.811 4.422 8.108 1.00 1.00 C ATOM 785 CE1 TYR A 51 -7.391 2.538 6.081 1.00 1.00 C ATOM 786 CE2 TYR A 51 -8.370 4.622 6.840 1.00 1.00 C ATOM 787 CZ TYR A 51 -8.160 3.680 5.827 1.00 1.00 C ATOM 788 OH TYR A 51 -8.711 3.876 4.577 1.00 1.00 O ATOM 0 H TYR A 51 -4.610 1.179 9.156 1.00 1.00 H new ATOM 0 HA TYR A 51 -4.665 4.140 9.176 1.00 1.00 H new ATOM 0 HB2 TYR A 51 -6.713 2.070 10.096 1.00 1.00 H new ATOM 0 HB3 TYR A 51 -6.851 3.785 10.432 1.00 1.00 H new ATOM 0 HD1 TYR A 51 -6.238 1.458 7.543 1.00 1.00 H new ATOM 0 HD2 TYR A 51 -7.973 5.148 8.891 1.00 1.00 H new ATOM 0 HE1 TYR A 51 -7.229 1.811 5.299 1.00 1.00 H new ATOM 0 HE2 TYR A 51 -8.963 5.503 6.644 1.00 1.00 H new ATOM 0 HH TYR A 51 -9.216 4.716 4.570 1.00 1.00 H new ATOM 798 N CYS A 52 -3.318 3.965 11.306 1.00 1.00 N ATOM 799 CA CYS A 52 -2.716 4.046 12.632 1.00 1.00 C ATOM 800 C CYS A 52 -1.908 2.792 12.964 1.00 1.00 C ATOM 801 O CYS A 52 -0.682 2.842 13.062 1.00 1.00 O ATOM 802 CB CYS A 52 -3.814 4.236 13.678 1.00 1.00 C ATOM 803 SG CYS A 52 -5.117 5.287 12.991 1.00 1.00 S ATOM 0 H CYS A 52 -2.876 4.555 10.601 1.00 1.00 H new ATOM 0 HA CYS A 52 -2.034 4.897 12.640 1.00 1.00 H new ATOM 0 HB2 CYS A 52 -4.226 3.270 13.970 1.00 1.00 H new ATOM 0 HB3 CYS A 52 -3.400 4.691 14.578 1.00 1.00 H new ATOM 0 HG CYS A 52 -6.055 5.450 13.876 1.00 1.00 H new ATOM 808 N GLU A 53 -2.601 1.673 13.155 1.00 1.00 N ATOM 809 CA GLU A 53 -1.930 0.419 13.489 1.00 1.00 C ATOM 810 C GLU A 53 -1.156 -0.122 12.292 1.00 1.00 C ATOM 811 O GLU A 53 -1.593 0.006 11.148 1.00 1.00 O ATOM 812 CB GLU A 53 -2.958 -0.618 13.947 1.00 1.00 C ATOM 813 CG GLU A 53 -3.594 -0.161 15.261 1.00 1.00 C ATOM 814 CD GLU A 53 -4.616 0.938 14.991 1.00 1.00 C ATOM 815 OE1 GLU A 53 -5.033 1.065 13.851 1.00 1.00 O ATOM 816 OE2 GLU A 53 -4.967 1.637 15.927 1.00 1.00 O ATOM 0 H GLU A 53 -3.617 1.608 13.085 1.00 1.00 H new ATOM 0 HA GLU A 53 -1.225 0.616 14.297 1.00 1.00 H new ATOM 0 HB2 GLU A 53 -3.726 -0.746 13.184 1.00 1.00 H new ATOM 0 HB3 GLU A 53 -2.478 -1.587 14.081 1.00 1.00 H new ATOM 0 HG2 GLU A 53 -4.077 -1.005 15.754 1.00 1.00 H new ATOM 0 HG3 GLU A 53 -2.824 0.206 15.939 1.00 1.00 H new