USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 212 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 53 CYS SG : rot 54:sc= 0.138! USER MOD Set 1.2: A 56 CYS SG : rot -65:sc= 0.0977! USER MOD Set 1.3: A 61 HIS : no HD1:sc= -6.09! C(o=-6!,f=-5.4!) USER MOD Set 1.4: A 66 CYS SG : rot 120:sc= -0.0342 USER MOD Set 1.5: A 68 SER OG : rot 127:sc= -0.109 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ -159:sc=-0.00599 (180deg=-0.12) USER MOD Single : A 64 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 ASN : amide:sc= 0 X(o=0,f=-0.068) USER MOD Single : A 73 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 75 ASN : amide:sc= -5.54! C(o=-5.5!,f=-13!) USER MOD ----------------------------------------------------------------- ATOM 17 N PRO A 50 50.316 -5.375 6.628 1.00 0.00 N ATOM 18 CA PRO A 50 49.038 -6.113 6.639 1.00 0.00 C ATOM 19 C PRO A 50 48.489 -6.238 5.209 1.00 0.00 C ATOM 20 O PRO A 50 48.865 -5.489 4.329 1.00 0.00 O ATOM 21 CB PRO A 50 48.140 -5.273 7.557 1.00 0.00 C ATOM 22 CG PRO A 50 48.764 -3.856 7.626 1.00 0.00 C ATOM 23 CD PRO A 50 50.219 -3.997 7.162 1.00 0.00 C ATOM 0 HA PRO A 50 49.119 -7.138 7.000 1.00 0.00 H new ATOM 0 HB2 PRO A 50 47.123 -5.228 7.167 1.00 0.00 H new ATOM 0 HB3 PRO A 50 48.081 -5.717 8.551 1.00 0.00 H new ATOM 0 HG2 PRO A 50 48.219 -3.161 6.987 1.00 0.00 H new ATOM 0 HG3 PRO A 50 48.717 -3.461 8.641 1.00 0.00 H new ATOM 0 HD2 PRO A 50 50.463 -3.259 6.398 1.00 0.00 H new ATOM 0 HD3 PRO A 50 50.914 -3.843 7.988 1.00 0.00 H new ATOM 31 N GLY A 51 47.636 -7.202 4.953 1.00 0.00 N ATOM 32 CA GLY A 51 47.118 -7.381 3.560 1.00 0.00 C ATOM 33 C GLY A 51 45.585 -7.300 3.508 1.00 0.00 C ATOM 34 O GLY A 51 45.003 -6.311 3.903 1.00 0.00 O ATOM 0 H GLY A 51 47.280 -7.866 5.641 1.00 0.00 H new ATOM 0 HA2 GLY A 51 47.545 -6.615 2.912 1.00 0.00 H new ATOM 0 HA3 GLY A 51 47.445 -8.346 3.172 1.00 0.00 H new ATOM 38 N LEU A 52 44.955 -8.338 2.981 1.00 0.00 N ATOM 39 CA LEU A 52 43.455 -8.386 2.830 1.00 0.00 C ATOM 40 C LEU A 52 42.781 -7.275 3.628 1.00 0.00 C ATOM 41 O LEU A 52 42.235 -6.345 3.079 1.00 0.00 O ATOM 42 CB LEU A 52 42.930 -9.741 3.323 1.00 0.00 C ATOM 43 CG LEU A 52 41.399 -9.707 3.516 1.00 0.00 C ATOM 44 CD1 LEU A 52 41.048 -9.236 4.918 1.00 0.00 C ATOM 45 CD2 LEU A 52 40.730 -8.788 2.484 1.00 0.00 C ATOM 0 H LEU A 52 45.433 -9.173 2.642 1.00 0.00 H new ATOM 0 HA LEU A 52 43.220 -8.249 1.774 1.00 0.00 H new ATOM 0 HB2 LEU A 52 43.192 -10.519 2.606 1.00 0.00 H new ATOM 0 HB3 LEU A 52 43.413 -10.001 4.265 1.00 0.00 H new ATOM 0 HG LEU A 52 41.027 -10.721 3.373 1.00 0.00 H new ATOM 0 HD11 LEU A 52 39.964 -9.218 5.035 1.00 0.00 H new ATOM 0 HD12 LEU A 52 41.481 -9.918 5.650 1.00 0.00 H new ATOM 0 HD13 LEU A 52 41.446 -8.234 5.075 1.00 0.00 H new ATOM 0 HD21 LEU A 52 39.652 -8.784 2.645 1.00 0.00 H new ATOM 0 HD22 LEU A 52 41.117 -7.775 2.594 1.00 0.00 H new ATOM 0 HD23 LEU A 52 40.946 -9.151 1.479 1.00 0.00 H new ATOM 57 N CYS A 53 42.849 -7.403 4.912 1.00 0.00 N ATOM 58 CA CYS A 53 42.268 -6.409 5.866 1.00 0.00 C ATOM 59 C CYS A 53 41.775 -7.116 7.143 1.00 0.00 C ATOM 60 O CYS A 53 40.953 -8.005 7.082 1.00 0.00 O ATOM 61 CB CYS A 53 41.113 -5.648 5.208 1.00 0.00 C ATOM 62 SG CYS A 53 40.392 -4.472 6.370 1.00 0.00 S ATOM 0 H CYS A 53 43.304 -8.192 5.370 1.00 0.00 H new ATOM 0 HA CYS A 53 43.047 -5.697 6.137 1.00 0.00 H new ATOM 0 HB2 CYS A 53 41.473 -5.121 4.324 1.00 0.00 H new ATOM 0 HB3 CYS A 53 40.351 -6.351 4.872 1.00 0.00 H new ATOM 0 HG CYS A 53 41.327 -3.706 6.848 1.00 0.00 H new ATOM 67 N PRO A 54 42.287 -6.690 8.277 1.00 0.00 N ATOM 68 CA PRO A 54 41.910 -7.267 9.584 1.00 0.00 C ATOM 69 C PRO A 54 40.533 -6.759 10.030 1.00 0.00 C ATOM 70 O PRO A 54 40.120 -6.964 11.155 1.00 0.00 O ATOM 71 CB PRO A 54 43.011 -6.776 10.528 1.00 0.00 C ATOM 72 CG PRO A 54 43.622 -5.518 9.869 1.00 0.00 C ATOM 73 CD PRO A 54 43.280 -5.597 8.369 1.00 0.00 C ATOM 0 HA PRO A 54 41.830 -8.354 9.560 1.00 0.00 H new ATOM 0 HB2 PRO A 54 42.603 -6.540 11.511 1.00 0.00 H new ATOM 0 HB3 PRO A 54 43.769 -7.545 10.674 1.00 0.00 H new ATOM 0 HG2 PRO A 54 43.212 -4.611 10.313 1.00 0.00 H new ATOM 0 HG3 PRO A 54 44.701 -5.487 10.019 1.00 0.00 H new ATOM 0 HD2 PRO A 54 42.870 -4.655 8.005 1.00 0.00 H new ATOM 0 HD3 PRO A 54 44.165 -5.812 7.770 1.00 0.00 H new ATOM 81 N ARG A 55 39.815 -6.112 9.154 1.00 0.00 N ATOM 82 CA ARG A 55 38.465 -5.604 9.512 1.00 0.00 C ATOM 83 C ARG A 55 37.439 -6.259 8.585 1.00 0.00 C ATOM 84 O ARG A 55 36.399 -6.716 9.019 1.00 0.00 O ATOM 85 CB ARG A 55 38.423 -4.085 9.337 1.00 0.00 C ATOM 86 CG ARG A 55 38.399 -3.415 10.712 1.00 0.00 C ATOM 87 CD ARG A 55 39.803 -2.916 11.060 1.00 0.00 C ATOM 88 NE ARG A 55 39.850 -2.529 12.499 1.00 0.00 N ATOM 89 CZ ARG A 55 40.736 -3.069 13.292 1.00 0.00 C ATOM 90 NH1 ARG A 55 42.005 -2.983 13.006 1.00 0.00 N ATOM 91 NH2 ARG A 55 40.349 -3.694 14.371 1.00 0.00 N ATOM 0 H ARG A 55 40.110 -5.913 8.198 1.00 0.00 H new ATOM 0 HA ARG A 55 38.238 -5.845 10.550 1.00 0.00 H new ATOM 0 HB2 ARG A 55 39.292 -3.749 8.772 1.00 0.00 H new ATOM 0 HB3 ARG A 55 37.541 -3.798 8.765 1.00 0.00 H new ATOM 0 HG2 ARG A 55 37.695 -2.583 10.711 1.00 0.00 H new ATOM 0 HG3 ARG A 55 38.055 -4.122 11.467 1.00 0.00 H new ATOM 0 HD2 ARG A 55 40.538 -3.695 10.858 1.00 0.00 H new ATOM 0 HD3 ARG A 55 40.063 -2.062 10.434 1.00 0.00 H new ATOM 0 HE ARG A 55 39.190 -1.842 12.864 1.00 0.00 H new ATOM 0 HH11 ARG A 55 42.306 -2.494 12.163 1.00 0.00 H new ATOM 0 HH12 ARG A 55 42.697 -3.405 13.625 1.00 0.00 H new ATOM 0 HH21 ARG A 55 39.356 -3.760 14.594 1.00 0.00 H new ATOM 0 HH22 ARG A 55 41.040 -4.116 14.991 1.00 0.00 H new ATOM 105 N CYS A 56 37.733 -6.330 7.314 1.00 0.00 N ATOM 106 CA CYS A 56 36.787 -6.979 6.368 1.00 0.00 C ATOM 107 C CYS A 56 37.485 -8.182 5.718 1.00 0.00 C ATOM 108 O CYS A 56 38.262 -8.874 6.346 1.00 0.00 O ATOM 109 CB CYS A 56 36.334 -5.970 5.294 1.00 0.00 C ATOM 110 SG CYS A 56 37.703 -5.608 4.161 1.00 0.00 S ATOM 0 H CYS A 56 38.588 -5.966 6.893 1.00 0.00 H new ATOM 0 HA CYS A 56 35.902 -7.320 6.905 1.00 0.00 H new ATOM 0 HB2 CYS A 56 35.489 -6.375 4.738 1.00 0.00 H new ATOM 0 HB3 CYS A 56 35.992 -5.050 5.769 1.00 0.00 H new ATOM 0 HG CYS A 56 38.658 -5.012 4.811 1.00 0.00 H new ATOM 115 N LYS A 57 37.224 -8.428 4.469 1.00 0.00 N ATOM 116 CA LYS A 57 37.856 -9.553 3.763 1.00 0.00 C ATOM 117 C LYS A 57 37.692 -9.330 2.259 1.00 0.00 C ATOM 118 O LYS A 57 37.690 -10.260 1.478 1.00 0.00 O ATOM 119 CB LYS A 57 37.200 -10.875 4.173 1.00 0.00 C ATOM 120 CG LYS A 57 35.679 -10.704 4.231 1.00 0.00 C ATOM 121 CD LYS A 57 35.144 -11.333 5.518 1.00 0.00 C ATOM 122 CE LYS A 57 34.986 -10.252 6.589 1.00 0.00 C ATOM 123 NZ LYS A 57 35.567 -10.735 7.872 1.00 0.00 N ATOM 0 H LYS A 57 36.581 -7.877 3.900 1.00 0.00 H new ATOM 0 HA LYS A 57 38.914 -9.605 4.021 1.00 0.00 H new ATOM 0 HB2 LYS A 57 37.460 -11.657 3.460 1.00 0.00 H new ATOM 0 HB3 LYS A 57 37.577 -11.192 5.145 1.00 0.00 H new ATOM 0 HG2 LYS A 57 35.420 -9.646 4.196 1.00 0.00 H new ATOM 0 HG3 LYS A 57 35.216 -11.175 3.364 1.00 0.00 H new ATOM 0 HD2 LYS A 57 34.185 -11.814 5.328 1.00 0.00 H new ATOM 0 HD3 LYS A 57 35.826 -12.108 5.867 1.00 0.00 H new ATOM 0 HE2 LYS A 57 35.486 -9.336 6.273 1.00 0.00 H new ATOM 0 HE3 LYS A 57 33.932 -10.010 6.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 35.460 -10.000 8.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 35.071 -11.598 8.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 36.577 -10.945 7.739 1.00 0.00 H new ATOM 137 N ARG A 58 37.556 -8.096 1.852 1.00 0.00 N ATOM 138 CA ARG A 58 37.390 -7.797 0.403 1.00 0.00 C ATOM 139 C ARG A 58 38.324 -6.650 0.024 1.00 0.00 C ATOM 140 O ARG A 58 37.889 -5.561 -0.295 1.00 0.00 O ATOM 141 CB ARG A 58 35.946 -7.380 0.129 1.00 0.00 C ATOM 142 CG ARG A 58 35.509 -7.922 -1.233 1.00 0.00 C ATOM 143 CD ARG A 58 34.195 -7.259 -1.645 1.00 0.00 C ATOM 144 NE ARG A 58 33.053 -8.129 -1.245 1.00 0.00 N ATOM 145 CZ ARG A 58 32.082 -8.357 -2.085 1.00 0.00 C ATOM 146 NH1 ARG A 58 32.274 -9.147 -3.107 1.00 0.00 N ATOM 147 NH2 ARG A 58 30.918 -7.795 -1.904 1.00 0.00 N ATOM 0 H ARG A 58 37.553 -7.280 2.464 1.00 0.00 H new ATOM 0 HA ARG A 58 37.629 -8.683 -0.185 1.00 0.00 H new ATOM 0 HB2 ARG A 58 35.291 -7.762 0.912 1.00 0.00 H new ATOM 0 HB3 ARG A 58 35.861 -6.293 0.144 1.00 0.00 H new ATOM 0 HG2 ARG A 58 36.278 -7.724 -1.979 1.00 0.00 H new ATOM 0 HG3 ARG A 58 35.383 -9.004 -1.183 1.00 0.00 H new ATOM 0 HD2 ARG A 58 34.104 -6.281 -1.172 1.00 0.00 H new ATOM 0 HD3 ARG A 58 34.181 -7.094 -2.722 1.00 0.00 H new ATOM 0 HE ARG A 58 33.031 -8.546 -0.314 1.00 0.00 H new ATOM 0 HH11 ARG A 58 33.184 -9.586 -3.248 1.00 0.00 H new ATOM 0 HH12 ARG A 58 31.514 -9.325 -3.764 1.00 0.00 H new ATOM 0 HH21 ARG A 58 30.768 -7.178 -1.106 1.00 0.00 H new ATOM 0 HH22 ARG A 58 30.158 -7.973 -2.561 1.00 0.00 H new ATOM 161 N GLY A 59 39.604 -6.881 0.066 1.00 0.00 N ATOM 162 CA GLY A 59 40.564 -5.801 -0.282 1.00 0.00 C ATOM 163 C GLY A 59 41.933 -6.138 0.306 1.00 0.00 C ATOM 164 O GLY A 59 42.356 -7.271 0.307 1.00 0.00 O ATOM 0 H GLY A 59 40.027 -7.772 0.326 1.00 0.00 H new ATOM 0 HA2 GLY A 59 40.636 -5.696 -1.365 1.00 0.00 H new ATOM 0 HA3 GLY A 59 40.212 -4.846 0.108 1.00 0.00 H new ATOM 168 N LYS A 60 42.619 -5.148 0.797 1.00 0.00 N ATOM 169 CA LYS A 60 43.964 -5.353 1.408 1.00 0.00 C ATOM 170 C LYS A 60 44.263 -4.105 2.234 1.00 0.00 C ATOM 171 O LYS A 60 44.858 -3.169 1.739 1.00 0.00 O ATOM 172 CB LYS A 60 45.007 -5.502 0.300 1.00 0.00 C ATOM 173 CG LYS A 60 45.713 -6.852 0.439 1.00 0.00 C ATOM 174 CD LYS A 60 46.347 -7.236 -0.899 1.00 0.00 C ATOM 175 CE LYS A 60 45.504 -8.320 -1.572 1.00 0.00 C ATOM 176 NZ LYS A 60 45.709 -9.617 -0.865 1.00 0.00 N ATOM 0 H LYS A 60 42.298 -4.180 0.802 1.00 0.00 H new ATOM 0 HA LYS A 60 43.989 -6.249 2.028 1.00 0.00 H new ATOM 0 HB2 LYS A 60 44.528 -5.429 -0.676 1.00 0.00 H new ATOM 0 HB3 LYS A 60 45.734 -4.692 0.360 1.00 0.00 H new ATOM 0 HG2 LYS A 60 46.478 -6.796 1.213 1.00 0.00 H new ATOM 0 HG3 LYS A 60 45.001 -7.617 0.749 1.00 0.00 H new ATOM 0 HD2 LYS A 60 46.416 -6.361 -1.545 1.00 0.00 H new ATOM 0 HD3 LYS A 60 47.363 -7.597 -0.741 1.00 0.00 H new ATOM 0 HE2 LYS A 60 44.450 -8.043 -1.549 1.00 0.00 H new ATOM 0 HE3 LYS A 60 45.785 -8.416 -2.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 45.445 -10.401 -1.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 46.709 -9.711 -0.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 45.116 -9.645 -0.011 1.00 0.00 H new ATOM 190 N HIS A 61 43.837 -4.044 3.468 1.00 0.00 N ATOM 191 CA HIS A 61 44.104 -2.795 4.235 1.00 0.00 C ATOM 192 C HIS A 61 43.550 -2.851 5.649 1.00 0.00 C ATOM 193 O HIS A 61 43.081 -3.853 6.120 1.00 0.00 O ATOM 194 CB HIS A 61 43.407 -1.650 3.563 1.00 0.00 C ATOM 195 CG HIS A 61 42.013 -2.113 3.231 1.00 0.00 C ATOM 196 ND1 HIS A 61 41.628 -2.476 1.945 1.00 0.00 N ATOM 197 CD2 HIS A 61 40.919 -2.338 4.025 1.00 0.00 C ATOM 198 CE1 HIS A 61 40.347 -2.899 2.009 1.00 0.00 C ATOM 199 NE2 HIS A 61 39.871 -2.822 3.257 1.00 0.00 N ATOM 0 H HIS A 61 43.332 -4.779 3.964 1.00 0.00 H new ATOM 0 HA HIS A 61 45.187 -2.675 4.270 1.00 0.00 H new ATOM 0 HB2 HIS A 61 43.378 -0.779 4.218 1.00 0.00 H new ATOM 0 HB3 HIS A 61 43.939 -1.352 2.660 1.00 0.00 H new ATOM 0 HD2 HIS A 61 40.879 -2.164 5.090 1.00 0.00 H new ATOM 0 HE1 HIS A 61 39.780 -3.254 1.161 1.00 0.00 H new ATOM 0 HE2 HIS A 61 38.934 -3.068 3.576 1.00 0.00 H new ATOM 207 N TRP A 62 43.672 -1.758 6.343 1.00 0.00 N ATOM 208 CA TRP A 62 43.241 -1.711 7.757 1.00 0.00 C ATOM 209 C TRP A 62 42.082 -0.725 7.961 1.00 0.00 C ATOM 210 O TRP A 62 41.679 -0.020 7.060 1.00 0.00 O ATOM 211 CB TRP A 62 44.450 -1.283 8.593 1.00 0.00 C ATOM 212 CG TRP A 62 45.622 -0.968 7.701 1.00 0.00 C ATOM 213 CD1 TRP A 62 46.242 0.222 7.635 1.00 0.00 C ATOM 214 CD2 TRP A 62 46.289 -1.830 6.727 1.00 0.00 C ATOM 215 NE1 TRP A 62 47.271 0.148 6.710 1.00 0.00 N ATOM 216 CE2 TRP A 62 47.335 -1.098 6.117 1.00 0.00 C ATOM 217 CE3 TRP A 62 46.094 -3.163 6.323 1.00 0.00 C ATOM 218 CZ2 TRP A 62 48.157 -1.671 5.141 1.00 0.00 C ATOM 219 CZ3 TRP A 62 46.907 -3.737 5.337 1.00 0.00 C ATOM 220 CH2 TRP A 62 47.939 -2.993 4.747 1.00 0.00 C ATOM 0 H TRP A 62 44.058 -0.885 5.982 1.00 0.00 H new ATOM 0 HA TRP A 62 42.881 -2.693 8.063 1.00 0.00 H new ATOM 0 HB2 TRP A 62 44.195 -0.408 9.191 1.00 0.00 H new ATOM 0 HB3 TRP A 62 44.718 -2.078 9.289 1.00 0.00 H new ATOM 0 HD1 TRP A 62 45.980 1.097 8.211 1.00 0.00 H new ATOM 0 HE1 TRP A 62 47.903 0.919 6.494 1.00 0.00 H new ATOM 0 HE3 TRP A 62 45.310 -3.750 6.777 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 48.955 -1.095 4.695 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 46.738 -4.758 5.029 1.00 0.00 H new ATOM 0 HH2 TRP A 62 48.564 -3.442 3.989 1.00 0.00 H new ATOM 231 N ALA A 63 41.541 -0.694 9.154 1.00 0.00 N ATOM 232 CA ALA A 63 40.394 0.216 9.459 1.00 0.00 C ATOM 233 C ALA A 63 40.688 1.641 8.988 1.00 0.00 C ATOM 234 O ALA A 63 40.056 2.139 8.080 1.00 0.00 O ATOM 235 CB ALA A 63 40.142 0.229 10.967 1.00 0.00 C ATOM 0 H ALA A 63 41.849 -1.268 9.939 1.00 0.00 H new ATOM 0 HA ALA A 63 39.513 -0.152 8.933 1.00 0.00 H new ATOM 0 HB1 ALA A 63 39.306 0.892 11.191 1.00 0.00 H new ATOM 0 HB2 ALA A 63 39.905 -0.780 11.305 1.00 0.00 H new ATOM 0 HB3 ALA A 63 41.035 0.584 11.482 1.00 0.00 H new ATOM 241 N ASN A 64 41.628 2.310 9.609 1.00 0.00 N ATOM 242 CA ASN A 64 41.947 3.712 9.198 1.00 0.00 C ATOM 243 C ASN A 64 41.907 3.815 7.674 1.00 0.00 C ATOM 244 O ASN A 64 41.605 4.852 7.116 1.00 0.00 O ATOM 245 CB ASN A 64 43.342 4.090 9.701 1.00 0.00 C ATOM 246 CG ASN A 64 43.213 5.056 10.880 1.00 0.00 C ATOM 247 OD1 ASN A 64 43.065 4.636 12.012 1.00 0.00 O ATOM 248 ND2 ASN A 64 43.261 6.341 10.662 1.00 0.00 N ATOM 0 H ASN A 64 42.187 1.947 10.381 1.00 0.00 H new ATOM 0 HA ASN A 64 41.213 4.393 9.628 1.00 0.00 H new ATOM 0 HB2 ASN A 64 43.885 3.196 10.007 1.00 0.00 H new ATOM 0 HB3 ASN A 64 43.917 4.553 8.899 1.00 0.00 H new ATOM 0 HD21 ASN A 64 43.174 6.994 11.441 1.00 0.00 H new ATOM 0 HD22 ASN A 64 43.385 6.693 9.713 1.00 0.00 H new ATOM 255 N GLU A 65 42.201 2.739 7.000 1.00 0.00 N ATOM 256 CA GLU A 65 42.172 2.749 5.514 1.00 0.00 C ATOM 257 C GLU A 65 41.389 1.524 5.035 1.00 0.00 C ATOM 258 O GLU A 65 41.906 0.685 4.323 1.00 0.00 O ATOM 259 CB GLU A 65 43.606 2.687 4.982 1.00 0.00 C ATOM 260 CG GLU A 65 43.587 2.710 3.453 1.00 0.00 C ATOM 261 CD GLU A 65 44.607 3.731 2.946 1.00 0.00 C ATOM 262 OE1 GLU A 65 45.634 3.880 3.585 1.00 0.00 O ATOM 263 OE2 GLU A 65 44.344 4.345 1.924 1.00 0.00 O ATOM 0 H GLU A 65 42.462 1.847 7.420 1.00 0.00 H new ATOM 0 HA GLU A 65 41.695 3.659 5.150 1.00 0.00 H new ATOM 0 HB2 GLU A 65 44.182 3.531 5.361 1.00 0.00 H new ATOM 0 HB3 GLU A 65 44.097 1.781 5.336 1.00 0.00 H new ATOM 0 HG2 GLU A 65 43.821 1.720 3.061 1.00 0.00 H new ATOM 0 HG3 GLU A 65 42.590 2.967 3.095 1.00 0.00 H new ATOM 270 N CYS A 66 40.149 1.405 5.435 1.00 0.00 N ATOM 271 CA CYS A 66 39.346 0.222 5.015 1.00 0.00 C ATOM 272 C CYS A 66 37.973 0.663 4.515 1.00 0.00 C ATOM 273 O CYS A 66 37.413 1.646 4.961 1.00 0.00 O ATOM 274 CB CYS A 66 39.162 -0.727 6.208 1.00 0.00 C ATOM 275 SG CYS A 66 37.898 -1.977 5.824 1.00 0.00 S ATOM 0 H CYS A 66 39.661 2.073 6.031 1.00 0.00 H new ATOM 0 HA CYS A 66 39.875 -0.289 4.211 1.00 0.00 H new ATOM 0 HB2 CYS A 66 40.108 -1.215 6.443 1.00 0.00 H new ATOM 0 HB3 CYS A 66 38.867 -0.160 7.091 1.00 0.00 H new ATOM 0 HG CYS A 66 38.427 -3.163 5.887 1.00 0.00 H new ATOM 280 N LYS A 67 37.424 -0.088 3.607 1.00 0.00 N ATOM 281 CA LYS A 67 36.077 0.230 3.073 1.00 0.00 C ATOM 282 C LYS A 67 35.443 -1.061 2.604 1.00 0.00 C ATOM 283 O LYS A 67 36.113 -1.963 2.140 1.00 0.00 O ATOM 284 CB LYS A 67 36.185 1.222 1.914 1.00 0.00 C ATOM 285 CG LYS A 67 35.309 2.441 2.206 1.00 0.00 C ATOM 286 CD LYS A 67 35.308 3.373 0.992 1.00 0.00 C ATOM 287 CE LYS A 67 35.241 4.827 1.465 1.00 0.00 C ATOM 288 NZ LYS A 67 33.920 5.408 1.095 1.00 0.00 N ATOM 0 H LYS A 67 37.858 -0.920 3.207 1.00 0.00 H new ATOM 0 HA LYS A 67 35.464 0.689 3.849 1.00 0.00 H new ATOM 0 HB2 LYS A 67 37.222 1.529 1.779 1.00 0.00 H new ATOM 0 HB3 LYS A 67 35.870 0.748 0.984 1.00 0.00 H new ATOM 0 HG2 LYS A 67 34.292 2.124 2.435 1.00 0.00 H new ATOM 0 HG3 LYS A 67 35.683 2.969 3.083 1.00 0.00 H new ATOM 0 HD2 LYS A 67 36.208 3.214 0.397 1.00 0.00 H new ATOM 0 HD3 LYS A 67 34.457 3.149 0.349 1.00 0.00 H new ATOM 0 HE2 LYS A 67 35.383 4.877 2.545 1.00 0.00 H new ATOM 0 HE3 LYS A 67 36.045 5.406 1.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 33.873 6.396 1.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 33.803 5.373 0.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 33.161 4.861 1.548 1.00 0.00 H new ATOM 302 N SER A 68 34.163 -1.184 2.759 1.00 0.00 N ATOM 303 CA SER A 68 33.515 -2.448 2.362 1.00 0.00 C ATOM 304 C SER A 68 32.000 -2.274 2.362 1.00 0.00 C ATOM 305 O SER A 68 31.281 -3.028 2.983 1.00 0.00 O ATOM 306 CB SER A 68 33.941 -3.500 3.380 1.00 0.00 C ATOM 307 OG SER A 68 34.553 -4.588 2.700 1.00 0.00 O ATOM 0 H SER A 68 33.543 -0.469 3.140 1.00 0.00 H new ATOM 0 HA SER A 68 33.810 -2.750 1.357 1.00 0.00 H new ATOM 0 HB2 SER A 68 34.637 -3.067 4.099 1.00 0.00 H new ATOM 0 HB3 SER A 68 33.076 -3.849 3.944 1.00 0.00 H new ATOM 0 HG SER A 68 35.435 -4.763 3.090 1.00 0.00 H new ATOM 313 N LYS A 69 31.513 -1.284 1.658 1.00 0.00 N ATOM 314 CA LYS A 69 30.042 -1.064 1.603 1.00 0.00 C ATOM 315 C LYS A 69 29.363 -2.390 1.271 1.00 0.00 C ATOM 316 O LYS A 69 29.190 -2.743 0.122 1.00 0.00 O ATOM 317 CB LYS A 69 29.716 -0.032 0.521 1.00 0.00 C ATOM 318 CG LYS A 69 30.487 -0.365 -0.759 1.00 0.00 C ATOM 319 CD LYS A 69 30.942 0.932 -1.429 1.00 0.00 C ATOM 320 CE LYS A 69 31.021 0.722 -2.942 1.00 0.00 C ATOM 321 NZ LYS A 69 29.780 1.244 -3.582 1.00 0.00 N ATOM 0 H LYS A 69 32.072 -0.621 1.121 1.00 0.00 H new ATOM 0 HA LYS A 69 29.684 -0.694 2.564 1.00 0.00 H new ATOM 0 HB2 LYS A 69 28.645 -0.027 0.321 1.00 0.00 H new ATOM 0 HB3 LYS A 69 29.980 0.967 0.867 1.00 0.00 H new ATOM 0 HG2 LYS A 69 31.350 -0.989 -0.525 1.00 0.00 H new ATOM 0 HG3 LYS A 69 29.855 -0.937 -1.439 1.00 0.00 H new ATOM 0 HD2 LYS A 69 30.245 1.737 -1.199 1.00 0.00 H new ATOM 0 HD3 LYS A 69 31.915 1.233 -1.041 1.00 0.00 H new ATOM 0 HE2 LYS A 69 31.894 1.234 -3.346 1.00 0.00 H new ATOM 0 HE3 LYS A 69 31.141 -0.338 -3.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 29.834 1.101 -4.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 28.955 0.736 -3.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 29.685 2.259 -3.378 1.00 0.00 H new ATOM 335 N THR A 70 28.995 -3.133 2.273 1.00 0.00 N ATOM 336 CA THR A 70 28.348 -4.447 2.032 1.00 0.00 C ATOM 337 C THR A 70 26.952 -4.435 2.662 1.00 0.00 C ATOM 338 O THR A 70 26.002 -4.940 2.099 1.00 0.00 O ATOM 339 CB THR A 70 29.237 -5.546 2.649 1.00 0.00 C ATOM 340 OG1 THR A 70 29.977 -6.178 1.615 1.00 0.00 O ATOM 341 CG2 THR A 70 28.402 -6.602 3.384 1.00 0.00 C ATOM 0 H THR A 70 29.116 -2.884 3.255 1.00 0.00 H new ATOM 0 HA THR A 70 28.238 -4.645 0.966 1.00 0.00 H new ATOM 0 HB THR A 70 29.905 -5.077 3.372 1.00 0.00 H new ATOM 0 HG1 THR A 70 30.546 -6.877 2.000 1.00 0.00 H new ATOM 0 HG21 THR A 70 29.063 -7.360 3.805 1.00 0.00 H new ATOM 0 HG22 THR A 70 27.838 -6.126 4.186 1.00 0.00 H new ATOM 0 HG23 THR A 70 27.711 -7.072 2.684 1.00 0.00 H new ATOM 349 N ASP A 71 26.822 -3.863 3.826 1.00 0.00 N ATOM 350 CA ASP A 71 25.480 -3.830 4.474 1.00 0.00 C ATOM 351 C ASP A 71 25.447 -2.799 5.608 1.00 0.00 C ATOM 352 O ASP A 71 24.723 -1.824 5.549 1.00 0.00 O ATOM 353 CB ASP A 71 25.159 -5.213 5.040 1.00 0.00 C ATOM 354 CG ASP A 71 23.740 -5.611 4.632 1.00 0.00 C ATOM 355 OD1 ASP A 71 23.560 -5.998 3.490 1.00 0.00 O ATOM 356 OD2 ASP A 71 22.857 -5.521 5.469 1.00 0.00 O ATOM 0 H ASP A 71 27.576 -3.422 4.352 1.00 0.00 H new ATOM 0 HA ASP A 71 24.739 -3.548 3.726 1.00 0.00 H new ATOM 0 HB2 ASP A 71 25.875 -5.946 4.668 1.00 0.00 H new ATOM 0 HB3 ASP A 71 25.248 -5.203 6.126 1.00 0.00 H new ATOM 361 N ASN A 72 26.202 -3.014 6.649 1.00 0.00 N ATOM 362 CA ASN A 72 26.183 -2.053 7.789 1.00 0.00 C ATOM 363 C ASN A 72 27.223 -0.949 7.580 1.00 0.00 C ATOM 364 O ASN A 72 26.886 0.172 7.257 1.00 0.00 O ATOM 365 CB ASN A 72 26.480 -2.802 9.090 1.00 0.00 C ATOM 366 CG ASN A 72 25.821 -2.068 10.260 1.00 0.00 C ATOM 367 OD1 ASN A 72 24.613 -1.964 10.323 1.00 0.00 O ATOM 368 ND2 ASN A 72 26.570 -1.552 11.196 1.00 0.00 N ATOM 0 H ASN A 72 26.830 -3.810 6.761 1.00 0.00 H new ATOM 0 HA ASN A 72 25.196 -1.593 7.846 1.00 0.00 H new ATOM 0 HB2 ASN A 72 26.104 -3.823 9.029 1.00 0.00 H new ATOM 0 HB3 ASN A 72 27.557 -2.868 9.247 1.00 0.00 H new ATOM 0 HD21 ASN A 72 26.140 -1.061 11.980 1.00 0.00 H new ATOM 0 HD22 ASN A 72 27.585 -1.639 11.143 1.00 0.00 H new ATOM 375 N GLN A 73 28.482 -1.240 7.776 1.00 0.00 N ATOM 376 CA GLN A 73 29.514 -0.182 7.603 1.00 0.00 C ATOM 377 C GLN A 73 30.611 -0.660 6.647 1.00 0.00 C ATOM 378 O GLN A 73 30.508 -0.507 5.447 1.00 0.00 O ATOM 379 CB GLN A 73 30.129 0.142 8.962 1.00 0.00 C ATOM 380 CG GLN A 73 29.467 1.395 9.536 1.00 0.00 C ATOM 381 CD GLN A 73 30.167 1.793 10.837 1.00 0.00 C ATOM 382 OE1 GLN A 73 31.087 2.586 10.827 1.00 0.00 O ATOM 383 NE2 GLN A 73 29.768 1.271 11.964 1.00 0.00 N ATOM 0 H GLN A 73 28.836 -2.158 8.046 1.00 0.00 H new ATOM 0 HA GLN A 73 29.047 0.709 7.183 1.00 0.00 H new ATOM 0 HB2 GLN A 73 29.994 -0.698 9.643 1.00 0.00 H new ATOM 0 HB3 GLN A 73 31.203 0.300 8.859 1.00 0.00 H new ATOM 0 HG2 GLN A 73 29.524 2.211 8.816 1.00 0.00 H new ATOM 0 HG3 GLN A 73 28.410 1.207 9.722 1.00 0.00 H new ATOM 0 HE21 GLN A 73 28.995 0.605 11.972 1.00 0.00 H new ATOM 0 HE22 GLN A 73 30.229 1.529 12.837 1.00 0.00 H new ATOM 392 N GLY A 74 31.668 -1.223 7.168 1.00 0.00 N ATOM 393 CA GLY A 74 32.771 -1.688 6.280 1.00 0.00 C ATOM 394 C GLY A 74 33.100 -3.156 6.559 1.00 0.00 C ATOM 395 O GLY A 74 33.926 -3.748 5.897 1.00 0.00 O ATOM 0 H GLY A 74 31.815 -1.380 8.165 1.00 0.00 H new ATOM 0 HA2 GLY A 74 32.482 -1.566 5.236 1.00 0.00 H new ATOM 0 HA3 GLY A 74 33.657 -1.074 6.439 1.00 0.00 H new ATOM 399 N ASN A 75 32.482 -3.755 7.536 1.00 0.00 N ATOM 400 CA ASN A 75 32.796 -5.178 7.825 1.00 0.00 C ATOM 401 C ASN A 75 31.542 -6.088 7.864 1.00 0.00 C ATOM 402 O ASN A 75 31.565 -7.094 8.534 1.00 0.00 O ATOM 403 CB ASN A 75 33.454 -5.231 9.185 1.00 0.00 C ATOM 404 CG ASN A 75 34.677 -4.314 9.201 1.00 0.00 C ATOM 405 OD1 ASN A 75 35.587 -4.483 8.414 1.00 0.00 O ATOM 406 ND2 ASN A 75 34.735 -3.340 10.068 1.00 0.00 N ATOM 0 H ASN A 75 31.781 -3.326 8.140 1.00 0.00 H new ATOM 0 HA ASN A 75 33.438 -5.546 7.024 1.00 0.00 H new ATOM 0 HB2 ASN A 75 32.746 -4.923 9.955 1.00 0.00 H new ATOM 0 HB3 ASN A 75 33.751 -6.254 9.416 1.00 0.00 H new ATOM 0 HD21 ASN A 75 35.545 -2.720 10.085 1.00 0.00 H new ATOM 0 HD22 ASN A 75 33.971 -3.199 10.728 1.00 0.00 H new ATOM 413 N PRO A 76 30.496 -5.766 7.136 1.00 0.00 N ATOM 414 CA PRO A 76 29.286 -6.603 7.113 1.00 0.00 C ATOM 415 C PRO A 76 29.496 -7.673 6.057 1.00 0.00 C ATOM 416 O PRO A 76 28.571 -8.313 5.596 1.00 0.00 O ATOM 417 CB PRO A 76 28.197 -5.645 6.645 1.00 0.00 C ATOM 418 CG PRO A 76 28.926 -4.531 5.856 1.00 0.00 C ATOM 419 CD PRO A 76 30.408 -4.592 6.264 1.00 0.00 C ATOM 0 HA PRO A 76 29.049 -7.078 8.065 1.00 0.00 H new ATOM 0 HB2 PRO A 76 27.469 -6.158 6.016 1.00 0.00 H new ATOM 0 HB3 PRO A 76 27.650 -5.231 7.492 1.00 0.00 H new ATOM 0 HG2 PRO A 76 28.814 -4.682 4.782 1.00 0.00 H new ATOM 0 HG3 PRO A 76 28.502 -3.554 6.086 1.00 0.00 H new ATOM 0 HD2 PRO A 76 31.056 -4.694 5.394 1.00 0.00 H new ATOM 0 HD3 PRO A 76 30.715 -3.685 6.786 1.00 0.00 H new ATOM 427 N ILE A 77 30.716 -7.823 5.635 1.00 0.00 N ATOM 428 CA ILE A 77 31.025 -8.791 4.564 1.00 0.00 C ATOM 429 C ILE A 77 30.283 -10.110 4.834 1.00 0.00 C ATOM 430 O ILE A 77 30.442 -10.696 5.886 1.00 0.00 O ATOM 431 CB ILE A 77 32.541 -9.024 4.503 1.00 0.00 C ATOM 432 CG1 ILE A 77 33.293 -7.728 4.857 1.00 0.00 C ATOM 433 CG2 ILE A 77 32.938 -9.452 3.089 1.00 0.00 C ATOM 434 CD1 ILE A 77 32.673 -6.529 4.125 1.00 0.00 C ATOM 0 H ILE A 77 31.520 -7.307 5.994 1.00 0.00 H new ATOM 0 HA ILE A 77 30.695 -8.396 3.603 1.00 0.00 H new ATOM 0 HB ILE A 77 32.803 -9.804 5.218 1.00 0.00 H new ATOM 0 HG12 ILE A 77 33.257 -7.562 5.934 1.00 0.00 H new ATOM 0 HG13 ILE A 77 34.344 -7.824 4.584 1.00 0.00 H new ATOM 0 HG21 ILE A 77 34.015 -9.617 3.048 1.00 0.00 H new ATOM 0 HG22 ILE A 77 32.419 -10.375 2.829 1.00 0.00 H new ATOM 0 HG23 ILE A 77 32.663 -8.670 2.381 1.00 0.00 H new ATOM 0 HD11 ILE A 77 33.217 -5.622 4.387 1.00 0.00 H new ATOM 0 HD12 ILE A 77 32.732 -6.690 3.049 1.00 0.00 H new ATOM 0 HD13 ILE A 77 31.629 -6.424 4.419 1.00 0.00 H new