USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 469 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 34 CYS SG : rot 172:sc= -3.21! USER MOD Set 1.2: A 37 CYS SG : rot -66:sc= -1.2 USER MOD Set 1.3: A 55 CYS SG : rot 120:sc= -2.62! USER MOD Set 1.4: A 58 HIS : no HD1:sc= -1.91 K(o=-8.9,f=-11) USER MOD Set 2.1: A 8 CYS SG : rot 19:sc= -4.52! USER MOD Set 2.2: A 11 CYS SG : rot 54:sc= 0.253 USER MOD Set 2.3: A 28 HIS : no HE2:sc= -4.56 K(o=-13,f=-19!) USER MOD Set 2.4: A 31 HIS : no HD1:sc= -3.79 K(o=-13,f=-16!) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.679 F(o=-4!,f=-0.68) USER MOD Single : A 23 MET CE :methyl -158:sc= -1.45 (180deg=-3.69!) USER MOD Single : A 25 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0589) USER MOD Single : A 26 GLN :FLIP amide:sc= -2.08 F(o=-8.4!,f=-2.1) USER MOD Single : A 36 LYS NZ :NH3+ 159:sc= 0 (180deg=-0.392) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 HIS : no HD1:sc= -0.135 X(o=-0.13,f=0) USER MOD Single : A 46 HIS : no HD1:sc= -0.491 K(o=-0.49,f=-1.1) USER MOD Single : A 47 TYR OH : rot 180:sc= -0.489 USER MOD Single : A 50 LYS NZ :NH3+ -160:sc= -0.0431 (180deg=-0.39) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -5.17! C(o=-5.2!,f=-8.7!) USER MOD Single : A 61 GLN : amide:sc= -0.0355 X(o=-0.036,f=0) USER MOD ----------------------------------------------------------------- ATOM 45 N VAL A 5 3.590 18.487 2.473 1.00 0.00 N ATOM 46 CA VAL A 5 2.372 17.730 2.887 1.00 0.00 C ATOM 47 C VAL A 5 2.046 16.659 1.834 1.00 0.00 C ATOM 48 O VAL A 5 1.784 16.980 0.691 1.00 0.00 O ATOM 49 CB VAL A 5 1.191 18.701 3.028 1.00 0.00 C ATOM 50 CG1 VAL A 5 -0.104 18.002 2.637 1.00 0.00 C ATOM 51 CG2 VAL A 5 1.060 19.156 4.482 1.00 0.00 C ATOM 0 HA VAL A 5 2.554 17.243 3.845 1.00 0.00 H new ATOM 0 HB VAL A 5 1.371 19.557 2.378 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.938 18.697 2.739 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -0.038 17.665 1.603 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.265 17.143 3.289 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.220 19.845 4.573 1.00 0.00 H new ATOM 0 HG22 VAL A 5 0.890 18.289 5.121 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.977 19.659 4.790 1.00 0.00 H new ATOM 61 N PRO A 6 2.063 15.416 2.254 1.00 0.00 N ATOM 62 CA PRO A 6 1.766 14.279 1.376 1.00 0.00 C ATOM 63 C PRO A 6 0.267 14.124 1.224 1.00 0.00 C ATOM 64 O PRO A 6 -0.506 14.672 1.983 1.00 0.00 O ATOM 65 CB PRO A 6 2.347 13.064 2.107 1.00 0.00 C ATOM 66 CG PRO A 6 2.711 13.530 3.538 1.00 0.00 C ATOM 67 CD PRO A 6 2.399 15.028 3.630 1.00 0.00 C ATOM 0 HA PRO A 6 2.184 14.402 0.377 1.00 0.00 H new ATOM 0 HB2 PRO A 6 1.623 12.250 2.139 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.228 12.687 1.588 1.00 0.00 H new ATOM 0 HG2 PRO A 6 2.138 12.973 4.280 1.00 0.00 H new ATOM 0 HG3 PRO A 6 3.765 13.345 3.745 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.570 15.220 4.311 1.00 0.00 H new ATOM 0 HD3 PRO A 6 3.255 15.590 4.004 1.00 0.00 H new ATOM 75 N ILE A 7 -0.143 13.378 0.249 1.00 0.00 N ATOM 76 CA ILE A 7 -1.592 13.173 0.033 1.00 0.00 C ATOM 77 C ILE A 7 -1.864 11.700 -0.230 1.00 0.00 C ATOM 78 O ILE A 7 -1.341 11.103 -1.150 1.00 0.00 O ATOM 79 CB ILE A 7 -2.042 14.033 -1.139 1.00 0.00 C ATOM 80 CG1 ILE A 7 -2.149 15.472 -0.644 1.00 0.00 C ATOM 81 CG2 ILE A 7 -3.402 13.546 -1.627 1.00 0.00 C ATOM 82 CD1 ILE A 7 -2.423 16.421 -1.803 1.00 0.00 C ATOM 0 H ILE A 7 0.467 12.898 -0.413 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.154 13.468 0.920 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.332 13.970 -1.964 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.948 15.550 0.093 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.225 15.759 -0.143 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.728 14.160 -2.467 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.323 12.507 -1.946 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.128 13.623 -0.818 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.496 17.442 -1.428 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.610 16.357 -2.526 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.360 16.144 -2.286 1.00 0.00 H new ATOM 94 N CYS A 8 -2.664 11.109 0.606 1.00 0.00 N ATOM 95 CA CYS A 8 -2.969 9.667 0.459 1.00 0.00 C ATOM 96 C CYS A 8 -3.675 9.416 -0.863 1.00 0.00 C ATOM 97 O CYS A 8 -4.771 9.883 -1.103 1.00 0.00 O ATOM 98 CB CYS A 8 -3.849 9.203 1.620 1.00 0.00 C ATOM 99 SG CYS A 8 -4.343 7.480 1.359 1.00 0.00 S ATOM 0 H CYS A 8 -3.123 11.569 1.392 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.037 9.103 0.472 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.307 9.298 2.561 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.732 9.837 1.696 1.00 0.00 H new ATOM 0 HG CYS A 8 -3.543 6.925 0.498 1.00 0.00 H new ATOM 104 N GLY A 9 -3.046 8.674 -1.722 1.00 0.00 N ATOM 105 CA GLY A 9 -3.660 8.374 -3.036 1.00 0.00 C ATOM 106 C GLY A 9 -4.949 7.592 -2.813 1.00 0.00 C ATOM 107 O GLY A 9 -5.671 7.279 -3.740 1.00 0.00 O ATOM 0 H GLY A 9 -2.127 8.260 -1.569 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.869 9.299 -3.574 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.970 7.796 -3.651 1.00 0.00 H new ATOM 111 N ALA A 10 -5.243 7.270 -1.584 1.00 0.00 N ATOM 112 CA ALA A 10 -6.483 6.503 -1.288 1.00 0.00 C ATOM 113 C ALA A 10 -7.647 7.477 -1.105 1.00 0.00 C ATOM 114 O ALA A 10 -8.776 7.180 -1.441 1.00 0.00 O ATOM 115 CB ALA A 10 -6.282 5.687 -0.007 1.00 0.00 C ATOM 0 H ALA A 10 -4.675 7.506 -0.770 1.00 0.00 H new ATOM 0 HA ALA A 10 -6.705 5.827 -2.114 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.189 5.124 0.212 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.450 4.996 -0.143 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.063 6.360 0.822 1.00 0.00 H new ATOM 121 N CYS A 11 -7.374 8.640 -0.579 1.00 0.00 N ATOM 122 CA CYS A 11 -8.453 9.649 -0.371 1.00 0.00 C ATOM 123 C CYS A 11 -8.043 10.961 -1.036 1.00 0.00 C ATOM 124 O CYS A 11 -8.748 11.947 -0.963 1.00 0.00 O ATOM 125 CB CYS A 11 -8.649 9.893 1.134 1.00 0.00 C ATOM 126 SG CYS A 11 -7.914 8.537 2.077 1.00 0.00 S ATOM 0 H CYS A 11 -6.444 8.937 -0.282 1.00 0.00 H new ATOM 0 HA CYS A 11 -9.383 9.282 -0.806 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -8.189 10.839 1.421 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.712 9.973 1.363 1.00 0.00 H new ATOM 0 HG CYS A 11 -6.675 8.380 1.717 1.00 0.00 H new ATOM 131 N ARG A 12 -6.896 10.995 -1.661 1.00 0.00 N ATOM 132 CA ARG A 12 -6.449 12.263 -2.292 1.00 0.00 C ATOM 133 C ARG A 12 -6.566 13.361 -1.239 1.00 0.00 C ATOM 134 O ARG A 12 -6.886 14.496 -1.529 1.00 0.00 O ATOM 135 CB ARG A 12 -7.344 12.594 -3.491 1.00 0.00 C ATOM 136 CG ARG A 12 -7.299 11.447 -4.507 1.00 0.00 C ATOM 137 CD ARG A 12 -6.088 11.617 -5.428 1.00 0.00 C ATOM 138 NE ARG A 12 -6.184 12.923 -6.140 1.00 0.00 N ATOM 139 CZ ARG A 12 -5.138 13.414 -6.745 1.00 0.00 C ATOM 140 NH1 ARG A 12 -4.008 12.763 -6.729 1.00 0.00 N ATOM 141 NH2 ARG A 12 -5.222 14.559 -7.367 1.00 0.00 N ATOM 0 H ARG A 12 -6.257 10.206 -1.760 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.422 12.176 -2.647 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -8.369 12.756 -3.157 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.011 13.520 -3.960 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -7.241 10.491 -3.987 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -8.216 11.434 -5.096 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.167 11.575 -4.847 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.048 10.800 -6.148 1.00 0.00 H new ATOM 0 HE ARG A 12 -7.067 13.433 -6.154 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.941 11.869 -6.243 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.191 13.148 -7.203 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.105 15.069 -7.380 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.404 14.943 -7.840 1.00 0.00 H new ATOM 155 N ARG A 13 -6.318 13.005 -0.006 1.00 0.00 N ATOM 156 CA ARG A 13 -6.415 13.982 1.114 1.00 0.00 C ATOM 157 C ARG A 13 -5.014 14.166 1.712 1.00 0.00 C ATOM 158 O ARG A 13 -4.298 13.197 1.875 1.00 0.00 O ATOM 159 CB ARG A 13 -7.365 13.405 2.171 1.00 0.00 C ATOM 160 CG ARG A 13 -7.716 14.471 3.206 1.00 0.00 C ATOM 161 CD ARG A 13 -8.697 13.893 4.223 1.00 0.00 C ATOM 162 NE ARG A 13 -9.840 13.258 3.507 1.00 0.00 N ATOM 163 CZ ARG A 13 -10.642 12.450 4.144 1.00 0.00 C ATOM 164 NH1 ARG A 13 -10.443 12.197 5.409 1.00 0.00 N ATOM 165 NH2 ARG A 13 -11.642 11.894 3.517 1.00 0.00 N ATOM 0 H ARG A 13 -6.048 12.062 0.275 1.00 0.00 H new ATOM 0 HA ARG A 13 -6.794 14.944 0.769 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -8.274 13.040 1.693 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.898 12.551 2.662 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -6.813 14.814 3.711 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -8.155 15.339 2.714 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -8.194 13.158 4.852 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -9.060 14.681 4.882 1.00 0.00 H new ATOM 0 HE ARG A 13 -9.995 13.455 2.518 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -9.661 12.631 5.899 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -11.070 11.565 5.908 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -11.797 12.091 2.528 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -12.269 11.262 4.016 1.00 0.00 H new ATOM 179 N PRO A 14 -4.639 15.389 2.012 1.00 0.00 N ATOM 180 CA PRO A 14 -3.308 15.658 2.573 1.00 0.00 C ATOM 181 C PRO A 14 -3.032 14.767 3.783 1.00 0.00 C ATOM 182 O PRO A 14 -3.664 14.881 4.814 1.00 0.00 O ATOM 183 CB PRO A 14 -3.332 17.143 2.951 1.00 0.00 C ATOM 184 CG PRO A 14 -4.640 17.749 2.392 1.00 0.00 C ATOM 185 CD PRO A 14 -5.484 16.589 1.831 1.00 0.00 C ATOM 0 HA PRO A 14 -2.509 15.439 1.865 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.287 17.263 4.033 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.465 17.657 2.537 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -5.185 18.275 3.176 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.422 18.477 1.611 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -6.429 16.492 2.365 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.727 16.748 0.780 1.00 0.00 H new ATOM 193 N ILE A 15 -2.070 13.889 3.663 1.00 0.00 N ATOM 194 CA ILE A 15 -1.733 12.999 4.813 1.00 0.00 C ATOM 195 C ILE A 15 -1.100 13.859 5.906 1.00 0.00 C ATOM 196 O ILE A 15 -0.647 14.956 5.647 1.00 0.00 O ATOM 197 CB ILE A 15 -0.761 11.897 4.375 1.00 0.00 C ATOM 198 CG1 ILE A 15 -1.458 10.959 3.384 1.00 0.00 C ATOM 199 CG2 ILE A 15 -0.325 11.089 5.602 1.00 0.00 C ATOM 200 CD1 ILE A 15 -0.448 10.480 2.338 1.00 0.00 C ATOM 0 H ILE A 15 -1.507 13.750 2.824 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.636 12.516 5.187 1.00 0.00 H new ATOM 0 HB ILE A 15 0.108 12.352 3.900 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.883 10.106 3.912 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.285 11.476 2.897 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.366 10.304 5.294 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.169 11.749 6.315 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.200 10.638 6.071 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.943 9.813 1.633 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.044 11.339 1.802 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.364 9.947 2.833 1.00 0.00 H new ATOM 212 N GLU A 16 -1.074 13.400 7.125 1.00 0.00 N ATOM 213 CA GLU A 16 -0.476 14.246 8.201 1.00 0.00 C ATOM 214 C GLU A 16 -0.302 13.433 9.483 1.00 0.00 C ATOM 215 O GLU A 16 -0.977 13.650 10.469 1.00 0.00 O ATOM 216 CB GLU A 16 -1.391 15.444 8.471 1.00 0.00 C ATOM 217 CG GLU A 16 -2.853 14.996 8.412 1.00 0.00 C ATOM 218 CD GLU A 16 -3.741 16.055 9.069 1.00 0.00 C ATOM 219 OE1 GLU A 16 -3.270 17.166 9.247 1.00 0.00 O ATOM 220 OE2 GLU A 16 -4.876 15.737 9.381 1.00 0.00 O ATOM 0 H GLU A 16 -1.433 12.493 7.423 1.00 0.00 H new ATOM 0 HA GLU A 16 0.503 14.596 7.874 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.170 15.870 9.450 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.210 16.226 7.734 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.156 14.845 7.376 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.972 14.040 8.922 1.00 0.00 H new ATOM 227 N GLY A 17 0.607 12.507 9.472 1.00 0.00 N ATOM 228 CA GLY A 17 0.852 11.673 10.680 1.00 0.00 C ATOM 229 C GLY A 17 1.704 10.479 10.276 1.00 0.00 C ATOM 230 O GLY A 17 2.797 10.275 10.768 1.00 0.00 O ATOM 0 H GLY A 17 1.199 12.287 8.671 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.359 12.258 11.448 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.093 11.337 11.107 1.00 0.00 H new ATOM 234 N ARG A 18 1.207 9.703 9.366 1.00 0.00 N ATOM 235 CA ARG A 18 1.961 8.517 8.880 1.00 0.00 C ATOM 236 C ARG A 18 1.771 8.427 7.364 1.00 0.00 C ATOM 237 O ARG A 18 0.672 8.557 6.866 1.00 0.00 O ATOM 238 CB ARG A 18 1.412 7.259 9.560 1.00 0.00 C ATOM 239 CG ARG A 18 2.492 6.630 10.445 1.00 0.00 C ATOM 240 CD ARG A 18 1.920 5.404 11.161 1.00 0.00 C ATOM 241 NE ARG A 18 3.037 4.565 11.679 1.00 0.00 N ATOM 242 CZ ARG A 18 2.800 3.641 12.570 1.00 0.00 C ATOM 243 NH1 ARG A 18 1.585 3.453 13.008 1.00 0.00 N ATOM 244 NH2 ARG A 18 3.778 2.906 13.022 1.00 0.00 N ATOM 0 H ARG A 18 0.296 9.839 8.929 1.00 0.00 H new ATOM 0 HA ARG A 18 3.022 8.605 9.116 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.539 7.512 10.161 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.084 6.542 8.807 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.351 6.342 9.839 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.847 7.357 11.175 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.275 5.717 11.982 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.303 4.824 10.475 1.00 0.00 H new ATOM 0 HE ARG A 18 3.987 4.713 11.337 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.821 4.028 12.654 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.400 2.731 13.704 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.727 3.053 12.679 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.594 2.184 13.718 1.00 0.00 H new ATOM 258 N VAL A 19 2.829 8.225 6.622 1.00 0.00 N ATOM 259 CA VAL A 19 2.692 8.155 5.135 1.00 0.00 C ATOM 260 C VAL A 19 3.322 6.875 4.594 1.00 0.00 C ATOM 261 O VAL A 19 4.194 6.285 5.200 1.00 0.00 O ATOM 262 CB VAL A 19 3.409 9.349 4.495 1.00 0.00 C ATOM 263 CG1 VAL A 19 3.201 9.329 2.972 1.00 0.00 C ATOM 264 CG2 VAL A 19 2.847 10.656 5.057 1.00 0.00 C ATOM 0 H VAL A 19 3.777 8.106 6.978 1.00 0.00 H new ATOM 0 HA VAL A 19 1.630 8.169 4.892 1.00 0.00 H new ATOM 0 HB VAL A 19 4.473 9.281 4.721 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.713 10.180 2.524 1.00 0.00 H new ATOM 0 HG12 VAL A 19 3.606 8.404 2.562 1.00 0.00 H new ATOM 0 HG13 VAL A 19 2.136 9.388 2.749 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.361 11.500 4.598 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.781 10.718 4.838 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.998 10.683 6.136 1.00 0.00 H new ATOM 274 N VAL A 20 2.901 6.472 3.428 1.00 0.00 N ATOM 275 CA VAL A 20 3.473 5.261 2.784 1.00 0.00 C ATOM 276 C VAL A 20 3.795 5.625 1.343 1.00 0.00 C ATOM 277 O VAL A 20 2.921 5.952 0.573 1.00 0.00 O ATOM 278 CB VAL A 20 2.461 4.114 2.810 1.00 0.00 C ATOM 279 CG1 VAL A 20 2.820 3.082 1.735 1.00 0.00 C ATOM 280 CG2 VAL A 20 2.488 3.449 4.183 1.00 0.00 C ATOM 0 H VAL A 20 2.173 6.939 2.887 1.00 0.00 H new ATOM 0 HA VAL A 20 4.367 4.935 3.316 1.00 0.00 H new ATOM 0 HB VAL A 20 1.464 4.506 2.612 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.097 2.267 1.757 1.00 0.00 H new ATOM 0 HG12 VAL A 20 2.802 3.557 0.754 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.817 2.687 1.928 1.00 0.00 H new ATOM 0 HG21 VAL A 20 1.768 2.631 4.205 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.487 3.059 4.379 1.00 0.00 H new ATOM 0 HG23 VAL A 20 2.229 4.182 4.947 1.00 0.00 H new ATOM 290 N ASN A 21 5.037 5.589 0.969 1.00 0.00 N ATOM 291 CA ASN A 21 5.388 5.954 -0.426 1.00 0.00 C ATOM 292 C ASN A 21 5.229 4.731 -1.325 1.00 0.00 C ATOM 293 O ASN A 21 6.030 3.817 -1.299 1.00 0.00 O ATOM 294 CB ASN A 21 6.830 6.449 -0.474 1.00 0.00 C ATOM 295 CG ASN A 21 6.959 7.733 0.347 1.00 0.00 C ATOM 296 OD1 ASN A 21 6.308 7.844 1.473 1.00 0.00 O flip ATOM 297 ND2 ASN A 21 7.662 8.646 -0.038 1.00 0.00 N flip ATOM 0 H ASN A 21 5.822 5.324 1.564 1.00 0.00 H new ATOM 0 HA ASN A 21 4.726 6.746 -0.776 1.00 0.00 H new ATOM 0 HB2 ASN A 21 7.501 5.685 -0.081 1.00 0.00 H new ATOM 0 HB3 ASN A 21 7.128 6.634 -1.506 1.00 0.00 H new ATOM 0 HD21 ASN A 21 8.172 8.561 -0.918 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.743 9.497 0.518 1.00 0.00 H new ATOM 304 N ALA A 22 4.195 4.706 -2.119 1.00 0.00 N ATOM 305 CA ALA A 22 3.971 3.545 -3.022 1.00 0.00 C ATOM 306 C ALA A 22 3.374 4.045 -4.335 1.00 0.00 C ATOM 307 O ALA A 22 2.793 5.110 -4.392 1.00 0.00 O ATOM 308 CB ALA A 22 2.995 2.573 -2.363 1.00 0.00 C ATOM 0 H ALA A 22 3.493 5.443 -2.181 1.00 0.00 H new ATOM 0 HA ALA A 22 4.917 3.038 -3.214 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.829 1.721 -3.022 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.411 2.224 -1.418 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.047 3.079 -2.178 1.00 0.00 H new ATOM 314 N MET A 23 3.514 3.293 -5.392 1.00 0.00 N ATOM 315 CA MET A 23 2.951 3.744 -6.690 1.00 0.00 C ATOM 316 C MET A 23 3.569 5.089 -7.030 1.00 0.00 C ATOM 317 O MET A 23 3.049 5.856 -7.815 1.00 0.00 O ATOM 318 CB MET A 23 1.436 3.906 -6.569 1.00 0.00 C ATOM 319 CG MET A 23 0.831 2.699 -5.845 1.00 0.00 C ATOM 320 SD MET A 23 0.760 1.297 -6.985 1.00 0.00 S ATOM 321 CE MET A 23 1.171 -0.008 -5.802 1.00 0.00 C ATOM 0 H MET A 23 3.991 2.392 -5.411 1.00 0.00 H new ATOM 0 HA MET A 23 3.170 3.011 -7.467 1.00 0.00 H new ATOM 0 HB2 MET A 23 1.203 4.821 -6.024 1.00 0.00 H new ATOM 0 HB3 MET A 23 0.993 4.004 -7.560 1.00 0.00 H new ATOM 0 HG2 MET A 23 1.433 2.444 -4.973 1.00 0.00 H new ATOM 0 HG3 MET A 23 -0.169 2.940 -5.483 1.00 0.00 H new ATOM 0 HE1 MET A 23 1.560 -0.875 -6.337 1.00 0.00 H new ATOM 0 HE2 MET A 23 1.926 0.357 -5.105 1.00 0.00 H new ATOM 0 HE3 MET A 23 0.276 -0.294 -5.250 1.00 0.00 H new ATOM 331 N GLY A 24 4.668 5.378 -6.415 1.00 0.00 N ATOM 332 CA GLY A 24 5.337 6.681 -6.657 1.00 0.00 C ATOM 333 C GLY A 24 4.487 7.774 -6.015 1.00 0.00 C ATOM 334 O GLY A 24 4.656 8.949 -6.270 1.00 0.00 O ATOM 0 H GLY A 24 5.139 4.766 -5.749 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.340 6.679 -6.231 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.445 6.861 -7.727 1.00 0.00 H new ATOM 338 N LYS A 25 3.563 7.372 -5.185 1.00 0.00 N ATOM 339 CA LYS A 25 2.662 8.346 -4.505 1.00 0.00 C ATOM 340 C LYS A 25 2.847 8.247 -2.992 1.00 0.00 C ATOM 341 O LYS A 25 3.862 7.799 -2.502 1.00 0.00 O ATOM 342 CB LYS A 25 1.208 7.999 -4.851 1.00 0.00 C ATOM 343 CG LYS A 25 0.990 8.091 -6.371 1.00 0.00 C ATOM 344 CD LYS A 25 -0.198 9.012 -6.669 1.00 0.00 C ATOM 345 CE LYS A 25 -0.552 8.929 -8.155 1.00 0.00 C ATOM 346 NZ LYS A 25 0.517 9.587 -8.959 1.00 0.00 N ATOM 0 H LYS A 25 3.392 6.395 -4.946 1.00 0.00 H new ATOM 0 HA LYS A 25 2.900 9.357 -4.836 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.973 6.993 -4.502 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.531 8.681 -4.337 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.889 8.474 -6.854 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.805 7.099 -6.782 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.057 8.722 -6.064 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.049 10.039 -6.401 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.659 7.887 -8.456 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.511 9.414 -8.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.222 9.636 -9.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.680 10.549 -8.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.396 9.036 -8.885 1.00 0.00 H new ATOM 360 N GLN A 26 1.853 8.658 -2.260 1.00 0.00 N ATOM 361 CA GLN A 26 1.905 8.600 -0.773 1.00 0.00 C ATOM 362 C GLN A 26 0.577 8.009 -0.303 1.00 0.00 C ATOM 363 O GLN A 26 -0.446 8.234 -0.916 1.00 0.00 O ATOM 364 CB GLN A 26 2.077 10.021 -0.231 1.00 0.00 C ATOM 365 CG GLN A 26 3.556 10.436 -0.370 1.00 0.00 C ATOM 366 CD GLN A 26 3.673 11.905 -0.794 1.00 0.00 C ATOM 367 OE1 GLN A 26 2.597 12.625 -0.947 1.00 0.00 O flip ATOM 368 NE2 GLN A 26 4.764 12.404 -0.987 1.00 0.00 N flip ATOM 0 H GLN A 26 0.986 9.041 -2.638 1.00 0.00 H new ATOM 0 HA GLN A 26 2.736 7.990 -0.419 1.00 0.00 H new ATOM 0 HB2 GLN A 26 1.439 10.713 -0.780 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.770 10.065 0.814 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.071 10.285 0.579 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.049 9.800 -1.106 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.609 11.845 -0.869 1.00 0.00 H new ATOM 0 HE22 GLN A 26 4.835 13.382 -1.267 1.00 0.00 H new ATOM 377 N TRP A 27 0.566 7.228 0.746 1.00 0.00 N ATOM 378 CA TRP A 27 -0.724 6.621 1.180 1.00 0.00 C ATOM 379 C TRP A 27 -0.807 6.580 2.702 1.00 0.00 C ATOM 380 O TRP A 27 0.158 6.276 3.374 1.00 0.00 O ATOM 381 CB TRP A 27 -0.802 5.196 0.628 1.00 0.00 C ATOM 382 CG TRP A 27 -0.588 5.229 -0.851 1.00 0.00 C ATOM 383 CD1 TRP A 27 0.612 5.313 -1.468 1.00 0.00 C ATOM 384 CD2 TRP A 27 -1.585 5.183 -1.903 1.00 0.00 C ATOM 385 NE1 TRP A 27 0.410 5.328 -2.837 1.00 0.00 N ATOM 386 CE2 TRP A 27 -0.932 5.251 -3.153 1.00 0.00 C ATOM 387 CE3 TRP A 27 -2.982 5.092 -1.885 1.00 0.00 C ATOM 388 CZ2 TRP A 27 -1.648 5.231 -4.350 1.00 0.00 C ATOM 389 CZ3 TRP A 27 -3.709 5.070 -3.081 1.00 0.00 C ATOM 390 CH2 TRP A 27 -3.044 5.141 -4.313 1.00 0.00 C ATOM 0 H TRP A 27 1.380 6.988 1.312 1.00 0.00 H new ATOM 0 HA TRP A 27 -1.552 7.221 0.803 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -0.048 4.568 1.103 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -1.773 4.757 0.857 1.00 0.00 H new ATOM 0 HD1 TRP A 27 1.571 5.361 -0.974 1.00 0.00 H new ATOM 0 HE1 TRP A 27 1.159 5.388 -3.527 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -3.503 5.038 -0.941 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -1.130 5.284 -5.296 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -4.786 4.998 -3.054 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -3.609 5.126 -5.233 1.00 0.00 H new ATOM 401 N HIS A 28 -1.961 6.846 3.261 1.00 0.00 N ATOM 402 CA HIS A 28 -2.072 6.769 4.741 1.00 0.00 C ATOM 403 C HIS A 28 -1.585 5.370 5.133 1.00 0.00 C ATOM 404 O HIS A 28 -1.837 4.410 4.433 1.00 0.00 O ATOM 405 CB HIS A 28 -3.532 6.933 5.174 1.00 0.00 C ATOM 406 CG HIS A 28 -3.930 8.385 5.129 1.00 0.00 C ATOM 407 ND1 HIS A 28 -4.910 8.853 4.269 1.00 0.00 N ATOM 408 CD2 HIS A 28 -3.496 9.478 5.834 1.00 0.00 C ATOM 409 CE1 HIS A 28 -5.035 10.177 4.473 1.00 0.00 C ATOM 410 NE2 HIS A 28 -4.195 10.610 5.418 1.00 0.00 N ATOM 0 H HIS A 28 -2.813 7.108 2.765 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.487 7.556 5.218 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.180 6.351 4.519 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -3.665 6.543 6.183 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -5.441 8.294 3.601 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -2.730 9.464 6.595 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -5.728 10.811 3.940 1.00 0.00 H new ATOM 418 N VAL A 29 -0.886 5.234 6.214 1.00 0.00 N ATOM 419 CA VAL A 29 -0.390 3.883 6.597 1.00 0.00 C ATOM 420 C VAL A 29 -1.578 2.956 6.848 1.00 0.00 C ATOM 421 O VAL A 29 -1.446 1.748 6.861 1.00 0.00 O ATOM 422 CB VAL A 29 0.456 3.994 7.865 1.00 0.00 C ATOM 423 CG1 VAL A 29 0.555 2.627 8.545 1.00 0.00 C ATOM 424 CG2 VAL A 29 1.856 4.484 7.490 1.00 0.00 C ATOM 0 H VAL A 29 -0.634 5.991 6.850 1.00 0.00 H new ATOM 0 HA VAL A 29 0.220 3.475 5.791 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.010 4.699 8.553 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.159 2.713 9.448 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.444 2.278 8.808 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.020 1.915 7.864 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.466 4.566 8.390 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.317 3.775 6.802 1.00 0.00 H new ATOM 0 HG23 VAL A 29 1.784 5.460 7.011 1.00 0.00 H new ATOM 434 N GLU A 30 -2.735 3.511 7.062 1.00 0.00 N ATOM 435 CA GLU A 30 -3.930 2.663 7.329 1.00 0.00 C ATOM 436 C GLU A 30 -4.684 2.379 6.030 1.00 0.00 C ATOM 437 O GLU A 30 -5.472 1.457 5.953 1.00 0.00 O ATOM 438 CB GLU A 30 -4.868 3.394 8.290 1.00 0.00 C ATOM 439 CG GLU A 30 -4.070 3.925 9.476 1.00 0.00 C ATOM 440 CD GLU A 30 -5.027 4.344 10.592 1.00 0.00 C ATOM 441 OE1 GLU A 30 -5.698 3.477 11.127 1.00 0.00 O ATOM 442 OE2 GLU A 30 -5.073 5.525 10.894 1.00 0.00 O ATOM 0 H GLU A 30 -2.907 4.516 7.064 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.597 1.722 7.767 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.364 4.216 7.775 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.649 2.718 8.637 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -3.385 3.158 9.839 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.462 4.775 9.167 1.00 0.00 H new ATOM 449 N HIS A 31 -4.480 3.179 5.020 1.00 0.00 N ATOM 450 CA HIS A 31 -5.223 2.971 3.741 1.00 0.00 C ATOM 451 C HIS A 31 -4.338 2.290 2.700 1.00 0.00 C ATOM 452 O HIS A 31 -4.805 1.900 1.649 1.00 0.00 O ATOM 453 CB HIS A 31 -5.704 4.329 3.231 1.00 0.00 C ATOM 454 CG HIS A 31 -6.352 5.060 4.375 1.00 0.00 C ATOM 455 ND1 HIS A 31 -6.528 6.438 4.385 1.00 0.00 N ATOM 456 CD2 HIS A 31 -6.875 4.611 5.567 1.00 0.00 C ATOM 457 CE1 HIS A 31 -7.137 6.759 5.542 1.00 0.00 C ATOM 458 NE2 HIS A 31 -7.370 5.684 6.296 1.00 0.00 N ATOM 0 H HIS A 31 -3.832 3.967 5.023 1.00 0.00 H new ATOM 0 HA HIS A 31 -6.078 2.319 3.920 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -4.867 4.905 2.838 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.413 4.198 2.413 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -6.897 3.580 5.887 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -7.405 7.766 5.825 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -7.817 5.656 7.213 1.00 0.00 H new ATOM 466 N PHE A 32 -3.080 2.100 2.980 1.00 0.00 N ATOM 467 CA PHE A 32 -2.229 1.394 1.987 1.00 0.00 C ATOM 468 C PHE A 32 -2.476 -0.092 2.178 1.00 0.00 C ATOM 469 O PHE A 32 -2.067 -0.678 3.162 1.00 0.00 O ATOM 470 CB PHE A 32 -0.748 1.706 2.195 1.00 0.00 C ATOM 471 CG PHE A 32 0.015 1.209 0.987 1.00 0.00 C ATOM 472 CD1 PHE A 32 -0.257 1.744 -0.280 1.00 0.00 C ATOM 473 CD2 PHE A 32 0.975 0.201 1.126 1.00 0.00 C ATOM 474 CE1 PHE A 32 0.432 1.274 -1.401 1.00 0.00 C ATOM 475 CE2 PHE A 32 1.662 -0.269 0.001 1.00 0.00 C ATOM 476 CZ PHE A 32 1.390 0.267 -1.261 1.00 0.00 C ATOM 0 H PHE A 32 -2.612 2.397 3.836 1.00 0.00 H new ATOM 0 HA PHE A 32 -2.483 1.719 0.978 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -0.600 2.778 2.323 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.382 1.223 3.101 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -1.000 2.520 -0.390 1.00 0.00 H new ATOM 0 HD2 PHE A 32 1.186 -0.214 2.101 1.00 0.00 H new ATOM 0 HE1 PHE A 32 0.224 1.689 -2.376 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.403 -1.047 0.108 1.00 0.00 H new ATOM 0 HZ PHE A 32 1.921 -0.098 -2.128 1.00 0.00 H new ATOM 486 N VAL A 33 -3.191 -0.695 1.277 1.00 0.00 N ATOM 487 CA VAL A 33 -3.528 -2.134 1.433 1.00 0.00 C ATOM 488 C VAL A 33 -3.284 -2.907 0.145 1.00 0.00 C ATOM 489 O VAL A 33 -2.978 -2.357 -0.894 1.00 0.00 O ATOM 490 CB VAL A 33 -5.015 -2.249 1.764 1.00 0.00 C ATOM 491 CG1 VAL A 33 -5.350 -1.459 3.039 1.00 0.00 C ATOM 492 CG2 VAL A 33 -5.827 -1.695 0.588 1.00 0.00 C ATOM 0 H VAL A 33 -3.559 -0.252 0.435 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.899 -2.547 2.221 1.00 0.00 H new ATOM 0 HB VAL A 33 -5.264 -3.297 1.934 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -6.414 -1.554 3.257 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.772 -1.854 3.874 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.102 -0.408 2.891 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -6.891 -1.772 0.812 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -5.565 -0.650 0.425 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -5.604 -2.269 -0.311 1.00 0.00 H new ATOM 502 N CYS A 34 -3.460 -4.191 0.226 1.00 0.00 N ATOM 503 CA CYS A 34 -3.293 -5.065 -0.960 1.00 0.00 C ATOM 504 C CYS A 34 -4.331 -4.688 -2.015 1.00 0.00 C ATOM 505 O CYS A 34 -5.416 -4.236 -1.701 1.00 0.00 O ATOM 506 CB CYS A 34 -3.510 -6.508 -0.516 1.00 0.00 C ATOM 507 SG CYS A 34 -3.936 -7.545 -1.937 1.00 0.00 S ATOM 0 H CYS A 34 -3.718 -4.681 1.082 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.297 -4.948 -1.387 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.607 -6.888 -0.037 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.307 -6.551 0.226 1.00 0.00 H new ATOM 0 HG CYS A 34 -3.955 -8.793 -1.573 1.00 0.00 H new ATOM 512 N ALA A 35 -4.010 -4.860 -3.266 1.00 0.00 N ATOM 513 CA ALA A 35 -4.974 -4.504 -4.338 1.00 0.00 C ATOM 514 C ALA A 35 -5.812 -5.734 -4.715 1.00 0.00 C ATOM 515 O ALA A 35 -6.300 -5.848 -5.822 1.00 0.00 O ATOM 516 CB ALA A 35 -4.188 -4.016 -5.551 1.00 0.00 C ATOM 0 H ALA A 35 -3.118 -5.233 -3.591 1.00 0.00 H new ATOM 0 HA ALA A 35 -5.647 -3.720 -3.991 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -4.880 -3.750 -6.350 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.599 -3.142 -5.275 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -3.523 -4.808 -5.896 1.00 0.00 H new ATOM 522 N LYS A 36 -5.981 -6.652 -3.798 1.00 0.00 N ATOM 523 CA LYS A 36 -6.790 -7.879 -4.093 1.00 0.00 C ATOM 524 C LYS A 36 -7.734 -8.175 -2.924 1.00 0.00 C ATOM 525 O LYS A 36 -8.804 -8.722 -3.104 1.00 0.00 O ATOM 526 CB LYS A 36 -5.855 -9.082 -4.284 1.00 0.00 C ATOM 527 CG LYS A 36 -6.670 -10.340 -4.607 1.00 0.00 C ATOM 528 CD LYS A 36 -7.426 -10.148 -5.927 1.00 0.00 C ATOM 529 CE LYS A 36 -7.722 -11.513 -6.553 1.00 0.00 C ATOM 530 NZ LYS A 36 -8.358 -12.399 -5.536 1.00 0.00 N ATOM 0 H LYS A 36 -5.594 -6.607 -2.855 1.00 0.00 H new ATOM 0 HA LYS A 36 -7.368 -7.707 -5.001 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.150 -8.880 -5.090 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.268 -9.243 -3.380 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.009 -11.204 -4.679 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.375 -10.544 -3.801 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.356 -9.609 -5.750 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -6.833 -9.543 -6.613 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -8.382 -11.395 -7.412 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -6.800 -11.965 -6.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -8.873 -13.165 -6.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -7.624 -12.807 -4.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -9.022 -11.844 -4.959 1.00 0.00 H new ATOM 544 N CYS A 37 -7.336 -7.842 -1.725 1.00 0.00 N ATOM 545 CA CYS A 37 -8.199 -8.129 -0.538 1.00 0.00 C ATOM 546 C CYS A 37 -8.353 -6.873 0.318 1.00 0.00 C ATOM 547 O CYS A 37 -9.228 -6.791 1.156 1.00 0.00 O ATOM 548 CB CYS A 37 -7.530 -9.217 0.295 1.00 0.00 C ATOM 549 SG CYS A 37 -5.957 -8.588 0.922 1.00 0.00 S ATOM 0 H CYS A 37 -6.450 -7.383 -1.514 1.00 0.00 H new ATOM 0 HA CYS A 37 -9.184 -8.453 -0.875 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -8.176 -9.509 1.123 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -7.365 -10.108 -0.311 1.00 0.00 H new ATOM 0 HG CYS A 37 -5.143 -8.388 -0.071 1.00 0.00 H new ATOM 554 N GLU A 38 -7.511 -5.898 0.121 1.00 0.00 N ATOM 555 CA GLU A 38 -7.602 -4.653 0.921 1.00 0.00 C ATOM 556 C GLU A 38 -7.125 -4.912 2.348 1.00 0.00 C ATOM 557 O GLU A 38 -7.754 -4.508 3.304 1.00 0.00 O ATOM 558 CB GLU A 38 -9.044 -4.129 0.938 1.00 0.00 C ATOM 559 CG GLU A 38 -9.684 -4.308 -0.445 1.00 0.00 C ATOM 560 CD GLU A 38 -10.739 -3.223 -0.670 1.00 0.00 C ATOM 561 OE1 GLU A 38 -10.356 -2.108 -0.987 1.00 0.00 O ATOM 562 OE2 GLU A 38 -11.912 -3.523 -0.522 1.00 0.00 O ATOM 0 H GLU A 38 -6.758 -5.914 -0.567 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.963 -3.899 0.462 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -9.625 -4.664 1.689 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -9.054 -3.076 1.219 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -8.920 -4.252 -1.220 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -10.141 -5.295 -0.520 1.00 0.00 H new ATOM 569 N LYS A 39 -5.996 -5.557 2.495 1.00 0.00 N ATOM 570 CA LYS A 39 -5.448 -5.810 3.857 1.00 0.00 C ATOM 571 C LYS A 39 -4.336 -4.778 4.110 1.00 0.00 C ATOM 572 O LYS A 39 -3.303 -4.834 3.474 1.00 0.00 O ATOM 573 CB LYS A 39 -4.864 -7.224 3.926 1.00 0.00 C ATOM 574 CG LYS A 39 -4.703 -7.648 5.395 1.00 0.00 C ATOM 575 CD LYS A 39 -3.259 -7.410 5.856 1.00 0.00 C ATOM 576 CE LYS A 39 -2.383 -8.598 5.448 1.00 0.00 C ATOM 577 NZ LYS A 39 -0.947 -8.202 5.511 1.00 0.00 N ATOM 0 H LYS A 39 -5.430 -5.919 1.727 1.00 0.00 H new ATOM 0 HA LYS A 39 -6.233 -5.722 4.608 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -5.518 -7.924 3.405 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -3.898 -7.254 3.421 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -5.392 -7.082 6.023 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -4.960 -8.701 5.508 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -2.873 -6.492 5.413 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -3.230 -7.279 6.938 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -2.567 -9.444 6.110 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -2.638 -8.922 4.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -0.352 -9.009 5.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -0.777 -7.407 4.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -0.709 -7.913 6.481 1.00 0.00 H new ATOM 591 N PRO A 40 -4.585 -3.838 4.993 1.00 0.00 N ATOM 592 CA PRO A 40 -3.614 -2.764 5.279 1.00 0.00 C ATOM 593 C PRO A 40 -2.378 -3.288 6.000 1.00 0.00 C ATOM 594 O PRO A 40 -2.457 -4.065 6.930 1.00 0.00 O ATOM 595 CB PRO A 40 -4.364 -1.786 6.186 1.00 0.00 C ATOM 596 CG PRO A 40 -5.706 -2.442 6.572 1.00 0.00 C ATOM 597 CD PRO A 40 -5.833 -3.754 5.776 1.00 0.00 C ATOM 0 HA PRO A 40 -3.257 -2.306 4.356 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.777 -1.563 7.077 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.534 -0.840 5.671 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -5.741 -2.640 7.643 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -6.537 -1.775 6.344 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -5.943 -4.611 6.440 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -6.708 -3.740 5.126 1.00 0.00 H new ATOM 605 N PHE A 41 -1.238 -2.821 5.588 1.00 0.00 N ATOM 606 CA PHE A 41 0.030 -3.236 6.258 1.00 0.00 C ATOM 607 C PHE A 41 0.408 -2.181 7.299 1.00 0.00 C ATOM 608 O PHE A 41 1.474 -1.601 7.245 1.00 0.00 O ATOM 609 CB PHE A 41 1.165 -3.357 5.241 1.00 0.00 C ATOM 610 CG PHE A 41 0.617 -3.800 3.912 1.00 0.00 C ATOM 611 CD1 PHE A 41 0.024 -2.869 3.054 1.00 0.00 C ATOM 612 CD2 PHE A 41 0.716 -5.141 3.534 1.00 0.00 C ATOM 613 CE1 PHE A 41 -0.473 -3.284 1.812 1.00 0.00 C ATOM 614 CE2 PHE A 41 0.220 -5.556 2.297 1.00 0.00 C ATOM 615 CZ PHE A 41 -0.375 -4.629 1.434 1.00 0.00 C ATOM 0 H PHE A 41 -1.124 -2.167 4.814 1.00 0.00 H new ATOM 0 HA PHE A 41 -0.123 -4.206 6.731 1.00 0.00 H new ATOM 0 HB2 PHE A 41 1.672 -2.398 5.134 1.00 0.00 H new ATOM 0 HB3 PHE A 41 1.907 -4.073 5.595 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -0.051 -1.833 3.348 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.176 -5.857 4.199 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -0.931 -2.568 1.146 1.00 0.00 H new ATOM 0 HE2 PHE A 41 0.296 -6.593 2.006 1.00 0.00 H new ATOM 0 HZ PHE A 41 -0.758 -4.951 0.477 1.00 0.00 H new ATOM 625 N LEU A 42 -0.456 -1.922 8.239 1.00 0.00 N ATOM 626 CA LEU A 42 -0.142 -0.896 9.279 1.00 0.00 C ATOM 627 C LEU A 42 1.332 -1.010 9.671 1.00 0.00 C ATOM 628 O LEU A 42 2.083 -0.058 9.593 1.00 0.00 O ATOM 629 CB LEU A 42 -1.015 -1.145 10.512 1.00 0.00 C ATOM 630 CG LEU A 42 -2.352 -0.416 10.348 1.00 0.00 C ATOM 631 CD1 LEU A 42 -3.028 -0.909 9.083 1.00 0.00 C ATOM 632 CD2 LEU A 42 -3.258 -0.703 11.546 1.00 0.00 C ATOM 0 H LEU A 42 -1.365 -2.374 8.335 1.00 0.00 H new ATOM 0 HA LEU A 42 -0.340 0.101 8.885 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -1.185 -2.214 10.640 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -0.505 -0.794 11.409 1.00 0.00 H new ATOM 0 HG LEU A 42 -2.173 0.657 10.287 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -3.981 -0.396 8.956 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -2.388 -0.703 8.225 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -3.201 -1.983 9.157 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.206 -0.180 11.419 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -3.442 -1.775 11.615 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -2.773 -0.359 12.460 1.00 0.00 H new ATOM 644 N GLY A 43 1.744 -2.173 10.080 1.00 0.00 N ATOM 645 CA GLY A 43 3.169 -2.377 10.471 1.00 0.00 C ATOM 646 C GLY A 43 3.683 -3.673 9.846 1.00 0.00 C ATOM 647 O GLY A 43 4.547 -4.334 10.387 1.00 0.00 O ATOM 0 H GLY A 43 1.153 -3.000 10.162 1.00 0.00 H new ATOM 0 HA2 GLY A 43 3.774 -1.534 10.137 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.257 -2.423 11.556 1.00 0.00 H new ATOM 651 N HIS A 44 3.150 -4.046 8.712 1.00 0.00 N ATOM 652 CA HIS A 44 3.598 -5.309 8.046 1.00 0.00 C ATOM 653 C HIS A 44 4.284 -4.983 6.715 1.00 0.00 C ATOM 654 O HIS A 44 4.491 -3.836 6.372 1.00 0.00 O ATOM 655 CB HIS A 44 2.382 -6.204 7.782 1.00 0.00 C ATOM 656 CG HIS A 44 2.053 -6.996 9.019 1.00 0.00 C ATOM 657 ND1 HIS A 44 1.616 -8.310 8.960 1.00 0.00 N ATOM 658 CD2 HIS A 44 2.095 -6.672 10.351 1.00 0.00 C ATOM 659 CE1 HIS A 44 1.413 -8.725 10.225 1.00 0.00 C ATOM 660 NE2 HIS A 44 1.689 -7.765 11.112 1.00 0.00 N ATOM 0 H HIS A 44 2.423 -3.531 8.216 1.00 0.00 H new ATOM 0 HA HIS A 44 4.303 -5.826 8.697 1.00 0.00 H new ATOM 0 HB2 HIS A 44 1.527 -5.594 7.491 1.00 0.00 H new ATOM 0 HB3 HIS A 44 2.589 -6.879 6.952 1.00 0.00 H new ATOM 0 HD2 HIS A 44 2.397 -5.715 10.749 1.00 0.00 H new ATOM 0 HE1 HIS A 44 1.069 -9.714 10.490 1.00 0.00 H new ATOM 0 HE2 HIS A 44 1.618 -7.821 12.128 1.00 0.00 H new ATOM 668 N ARG A 45 4.637 -5.995 5.968 1.00 0.00 N ATOM 669 CA ARG A 45 5.312 -5.772 4.654 1.00 0.00 C ATOM 670 C ARG A 45 4.280 -5.878 3.529 1.00 0.00 C ATOM 671 O ARG A 45 3.338 -6.640 3.613 1.00 0.00 O ATOM 672 CB ARG A 45 6.395 -6.844 4.460 1.00 0.00 C ATOM 673 CG ARG A 45 6.842 -6.887 2.994 1.00 0.00 C ATOM 674 CD ARG A 45 8.067 -7.796 2.859 1.00 0.00 C ATOM 675 NE ARG A 45 8.702 -7.578 1.528 1.00 0.00 N ATOM 676 CZ ARG A 45 9.912 -8.014 1.304 1.00 0.00 C ATOM 677 NH1 ARG A 45 10.565 -8.640 2.245 1.00 0.00 N ATOM 678 NH2 ARG A 45 10.467 -7.824 0.138 1.00 0.00 N ATOM 0 H ARG A 45 4.486 -6.974 6.213 1.00 0.00 H new ATOM 0 HA ARG A 45 5.767 -4.782 4.634 1.00 0.00 H new ATOM 0 HB2 ARG A 45 7.249 -6.629 5.102 1.00 0.00 H new ATOM 0 HB3 ARG A 45 6.010 -7.819 4.759 1.00 0.00 H new ATOM 0 HG2 ARG A 45 6.031 -7.256 2.366 1.00 0.00 H new ATOM 0 HG3 ARG A 45 7.082 -5.882 2.646 1.00 0.00 H new ATOM 0 HD2 ARG A 45 8.781 -7.582 3.654 1.00 0.00 H new ATOM 0 HD3 ARG A 45 7.772 -8.840 2.967 1.00 0.00 H new ATOM 0 HE ARG A 45 8.192 -7.089 0.793 1.00 0.00 H new ATOM 0 HH11 ARG A 45 10.130 -8.789 3.155 1.00 0.00 H new ATOM 0 HH12 ARG A 45 11.510 -8.981 2.070 1.00 0.00 H new ATOM 0 HH21 ARG A 45 9.955 -7.335 -0.597 1.00 0.00 H new ATOM 0 HH22 ARG A 45 11.412 -8.164 -0.038 1.00 0.00 H new ATOM 692 N HIS A 46 4.457 -5.128 2.470 1.00 0.00 N ATOM 693 CA HIS A 46 3.492 -5.197 1.332 1.00 0.00 C ATOM 694 C HIS A 46 4.222 -5.639 0.071 1.00 0.00 C ATOM 695 O HIS A 46 5.434 -5.712 0.026 1.00 0.00 O ATOM 696 CB HIS A 46 2.867 -3.830 1.079 1.00 0.00 C ATOM 697 CG HIS A 46 3.933 -2.774 1.150 1.00 0.00 C ATOM 698 ND1 HIS A 46 4.309 -2.178 2.344 1.00 0.00 N ATOM 699 CD2 HIS A 46 4.714 -2.196 0.180 1.00 0.00 C ATOM 700 CE1 HIS A 46 5.278 -1.288 2.064 1.00 0.00 C ATOM 701 NE2 HIS A 46 5.563 -1.259 0.759 1.00 0.00 N ATOM 0 H HIS A 46 5.228 -4.472 2.345 1.00 0.00 H new ATOM 0 HA HIS A 46 2.709 -5.911 1.586 1.00 0.00 H new ATOM 0 HB2 HIS A 46 2.387 -3.813 0.101 1.00 0.00 H new ATOM 0 HB3 HIS A 46 2.091 -3.630 1.818 1.00 0.00 H new ATOM 0 HD2 HIS A 46 4.675 -2.433 -0.873 1.00 0.00 H new ATOM 0 HE1 HIS A 46 5.766 -0.672 2.804 1.00 0.00 H new ATOM 0 HE2 HIS A 46 6.255 -0.675 0.289 1.00 0.00 H new ATOM 709 N TYR A 47 3.477 -5.949 -0.949 1.00 0.00 N ATOM 710 CA TYR A 47 4.084 -6.412 -2.222 1.00 0.00 C ATOM 711 C TYR A 47 3.440 -5.642 -3.380 1.00 0.00 C ATOM 712 O TYR A 47 2.249 -5.405 -3.388 1.00 0.00 O ATOM 713 CB TYR A 47 3.835 -7.915 -2.321 1.00 0.00 C ATOM 714 CG TYR A 47 4.209 -8.528 -0.986 1.00 0.00 C ATOM 715 CD1 TYR A 47 3.423 -8.274 0.148 1.00 0.00 C ATOM 716 CD2 TYR A 47 5.364 -9.308 -0.867 1.00 0.00 C ATOM 717 CE1 TYR A 47 3.790 -8.798 1.390 1.00 0.00 C ATOM 718 CE2 TYR A 47 5.732 -9.825 0.382 1.00 0.00 C ATOM 719 CZ TYR A 47 4.948 -9.569 1.508 1.00 0.00 C ATOM 720 OH TYR A 47 5.322 -10.073 2.737 1.00 0.00 O ATOM 0 H TYR A 47 2.458 -5.900 -0.954 1.00 0.00 H new ATOM 0 HA TYR A 47 5.158 -6.228 -2.262 1.00 0.00 H new ATOM 0 HB2 TYR A 47 2.790 -8.116 -2.556 1.00 0.00 H new ATOM 0 HB3 TYR A 47 4.431 -8.350 -3.123 1.00 0.00 H new ATOM 0 HD1 TYR A 47 2.531 -7.671 0.061 1.00 0.00 H new ATOM 0 HD2 TYR A 47 5.971 -9.511 -1.737 1.00 0.00 H new ATOM 0 HE1 TYR A 47 3.178 -8.607 2.259 1.00 0.00 H new ATOM 0 HE2 TYR A 47 6.626 -10.424 0.474 1.00 0.00 H new ATOM 0 HH TYR A 47 6.151 -10.587 2.641 1.00 0.00 H new ATOM 730 N GLU A 48 4.227 -5.204 -4.333 1.00 0.00 N ATOM 731 CA GLU A 48 3.667 -4.393 -5.462 1.00 0.00 C ATOM 732 C GLU A 48 3.695 -5.167 -6.777 1.00 0.00 C ATOM 733 O GLU A 48 4.620 -5.899 -7.069 1.00 0.00 O ATOM 734 CB GLU A 48 4.508 -3.120 -5.618 1.00 0.00 C ATOM 735 CG GLU A 48 3.968 -2.032 -4.690 1.00 0.00 C ATOM 736 CD GLU A 48 4.818 -0.768 -4.834 1.00 0.00 C ATOM 737 OE1 GLU A 48 5.100 -0.393 -5.960 1.00 0.00 O ATOM 738 OE2 GLU A 48 5.172 -0.197 -3.817 1.00 0.00 O ATOM 0 H GLU A 48 5.232 -5.372 -4.379 1.00 0.00 H new ATOM 0 HA GLU A 48 2.629 -4.152 -5.230 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.551 -3.330 -5.381 1.00 0.00 H new ATOM 0 HB3 GLU A 48 4.479 -2.777 -6.652 1.00 0.00 H new ATOM 0 HG2 GLU A 48 2.929 -1.814 -4.935 1.00 0.00 H new ATOM 0 HG3 GLU A 48 3.986 -2.379 -3.657 1.00 0.00 H new ATOM 745 N ARG A 49 2.685 -4.978 -7.584 1.00 0.00 N ATOM 746 CA ARG A 49 2.638 -5.665 -8.904 1.00 0.00 C ATOM 747 C ARG A 49 1.870 -4.817 -9.921 1.00 0.00 C ATOM 748 O ARG A 49 0.824 -4.271 -9.632 1.00 0.00 O ATOM 749 CB ARG A 49 1.938 -7.012 -8.781 1.00 0.00 C ATOM 750 CG ARG A 49 1.940 -7.675 -10.163 1.00 0.00 C ATOM 751 CD ARG A 49 1.612 -9.164 -10.049 1.00 0.00 C ATOM 752 NE ARG A 49 2.597 -9.954 -10.854 1.00 0.00 N ATOM 753 CZ ARG A 49 2.903 -9.606 -12.075 1.00 0.00 C ATOM 754 NH1 ARG A 49 2.294 -8.605 -12.645 1.00 0.00 N ATOM 755 NH2 ARG A 49 3.805 -10.278 -12.735 1.00 0.00 N ATOM 0 H ARG A 49 1.888 -4.374 -7.383 1.00 0.00 H new ATOM 0 HA ARG A 49 3.665 -5.810 -9.239 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.451 -7.643 -8.055 1.00 0.00 H new ATOM 0 HB3 ARG A 49 0.917 -6.880 -8.423 1.00 0.00 H new ATOM 0 HG2 ARG A 49 1.210 -7.185 -10.808 1.00 0.00 H new ATOM 0 HG3 ARG A 49 2.916 -7.547 -10.632 1.00 0.00 H new ATOM 0 HD2 ARG A 49 1.646 -9.476 -9.005 1.00 0.00 H new ATOM 0 HD3 ARG A 49 0.600 -9.353 -10.406 1.00 0.00 H new ATOM 0 HE ARG A 49 3.036 -10.777 -10.442 1.00 0.00 H new ATOM 0 HH11 ARG A 49 1.575 -8.090 -12.137 1.00 0.00 H new ATOM 0 HH12 ARG A 49 2.536 -8.337 -13.599 1.00 0.00 H new ATOM 0 HH21 ARG A 49 4.270 -11.074 -12.297 1.00 0.00 H new ATOM 0 HH22 ARG A 49 4.046 -10.008 -13.689 1.00 0.00 H new ATOM 769 N LYS A 50 2.385 -4.720 -11.115 1.00 0.00 N ATOM 770 CA LYS A 50 1.703 -3.931 -12.176 1.00 0.00 C ATOM 771 C LYS A 50 1.384 -2.547 -11.644 1.00 0.00 C ATOM 772 O LYS A 50 0.519 -1.858 -12.148 1.00 0.00 O ATOM 773 CB LYS A 50 0.403 -4.629 -12.593 1.00 0.00 C ATOM 774 CG LYS A 50 0.715 -5.777 -13.555 1.00 0.00 C ATOM 775 CD LYS A 50 -0.587 -6.299 -14.167 1.00 0.00 C ATOM 776 CE LYS A 50 -0.313 -7.607 -14.911 1.00 0.00 C ATOM 777 NZ LYS A 50 0.770 -7.393 -15.911 1.00 0.00 N ATOM 0 H LYS A 50 3.259 -5.159 -11.403 1.00 0.00 H new ATOM 0 HA LYS A 50 2.359 -3.851 -13.043 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -0.114 -5.011 -11.713 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -0.267 -3.914 -13.071 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.387 -5.434 -14.342 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.228 -6.580 -13.026 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -1.329 -6.462 -13.385 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -1.002 -5.559 -14.851 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -0.022 -8.385 -14.205 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -1.219 -7.951 -15.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 0.731 -8.143 -16.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 0.643 -6.467 -16.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 1.694 -7.419 -15.434 1.00 0.00 H new ATOM 791 N GLY A 51 2.073 -2.129 -10.630 1.00 0.00 N ATOM 792 CA GLY A 51 1.798 -0.784 -10.076 1.00 0.00 C ATOM 793 C GLY A 51 0.617 -0.878 -9.122 1.00 0.00 C ATOM 794 O GLY A 51 -0.158 0.045 -8.972 1.00 0.00 O ATOM 0 H GLY A 51 2.811 -2.656 -10.162 1.00 0.00 H new ATOM 0 HA2 GLY A 51 2.676 -0.405 -9.553 1.00 0.00 H new ATOM 0 HA3 GLY A 51 1.578 -0.082 -10.881 1.00 0.00 H new ATOM 798 N LEU A 52 0.476 -1.999 -8.481 1.00 0.00 N ATOM 799 CA LEU A 52 -0.643 -2.189 -7.522 1.00 0.00 C ATOM 800 C LEU A 52 -0.141 -3.000 -6.335 1.00 0.00 C ATOM 801 O LEU A 52 0.660 -3.903 -6.479 1.00 0.00 O ATOM 802 CB LEU A 52 -1.793 -2.936 -8.200 1.00 0.00 C ATOM 803 CG LEU A 52 -2.650 -1.967 -9.013 1.00 0.00 C ATOM 804 CD1 LEU A 52 -3.763 -2.759 -9.700 1.00 0.00 C ATOM 805 CD2 LEU A 52 -3.261 -0.904 -8.084 1.00 0.00 C ATOM 0 H LEU A 52 1.096 -2.803 -8.581 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.003 -1.217 -7.186 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -1.396 -3.715 -8.851 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -2.407 -3.432 -7.448 1.00 0.00 H new ATOM 0 HG LEU A 52 -2.036 -1.465 -9.761 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.384 -2.081 -10.285 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.323 -3.508 -10.359 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -4.376 -3.254 -8.947 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -3.871 -0.216 -8.670 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.883 -1.391 -7.333 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -2.463 -0.350 -7.590 1.00 0.00 H new ATOM 817 N ALA A 53 -0.590 -2.675 -5.162 1.00 0.00 N ATOM 818 CA ALA A 53 -0.122 -3.417 -3.963 1.00 0.00 C ATOM 819 C ALA A 53 -0.799 -4.778 -3.875 1.00 0.00 C ATOM 820 O ALA A 53 -1.905 -4.970 -4.337 1.00 0.00 O ATOM 821 CB ALA A 53 -0.468 -2.627 -2.704 1.00 0.00 C ATOM 0 H ALA A 53 -1.261 -1.928 -4.979 1.00 0.00 H new ATOM 0 HA ALA A 53 0.956 -3.552 -4.046 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -0.124 -3.173 -1.826 1.00 0.00 H new ATOM 0 HB2 ALA A 53 0.020 -1.653 -2.740 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -1.548 -2.490 -2.646 1.00 0.00 H new ATOM 827 N TYR A 54 -0.141 -5.719 -3.260 1.00 0.00 N ATOM 828 CA TYR A 54 -0.735 -7.065 -3.104 1.00 0.00 C ATOM 829 C TYR A 54 -0.145 -7.715 -1.866 1.00 0.00 C ATOM 830 O TYR A 54 1.032 -7.609 -1.613 1.00 0.00 O ATOM 831 CB TYR A 54 -0.406 -7.919 -4.320 1.00 0.00 C ATOM 832 CG TYR A 54 -1.273 -7.495 -5.464 1.00 0.00 C ATOM 833 CD1 TYR A 54 -2.603 -7.916 -5.526 1.00 0.00 C ATOM 834 CD2 TYR A 54 -0.746 -6.679 -6.461 1.00 0.00 C ATOM 835 CE1 TYR A 54 -3.409 -7.510 -6.600 1.00 0.00 C ATOM 836 CE2 TYR A 54 -1.542 -6.277 -7.523 1.00 0.00 C ATOM 837 CZ TYR A 54 -2.875 -6.688 -7.600 1.00 0.00 C ATOM 838 OH TYR A 54 -3.664 -6.287 -8.659 1.00 0.00 O ATOM 0 H TYR A 54 0.790 -5.608 -2.857 1.00 0.00 H new ATOM 0 HA TYR A 54 -1.817 -6.979 -3.009 1.00 0.00 H new ATOM 0 HB2 TYR A 54 0.646 -7.808 -4.584 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -0.569 -8.973 -4.095 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -3.009 -8.550 -4.752 1.00 0.00 H new ATOM 0 HD2 TYR A 54 0.284 -6.359 -6.407 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -4.439 -7.831 -6.655 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -1.130 -5.643 -8.294 1.00 0.00 H new ATOM 0 HH TYR A 54 -3.139 -5.720 -9.262 1.00 0.00 H new ATOM 848 N CYS A 55 -0.934 -8.386 -1.085 1.00 0.00 N ATOM 849 CA CYS A 55 -0.352 -9.024 0.119 1.00 0.00 C ATOM 850 C CYS A 55 0.757 -9.980 -0.328 1.00 0.00 C ATOM 851 O CYS A 55 0.981 -10.180 -1.506 1.00 0.00 O ATOM 852 CB CYS A 55 -1.413 -9.836 0.862 1.00 0.00 C ATOM 853 SG CYS A 55 -2.646 -8.733 1.578 1.00 0.00 S ATOM 0 H CYS A 55 -1.936 -8.519 -1.223 1.00 0.00 H new ATOM 0 HA CYS A 55 0.035 -8.249 0.780 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -1.893 -10.535 0.177 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -0.945 -10.429 1.647 1.00 0.00 H new ATOM 0 HG CYS A 55 -3.818 -9.020 1.094 1.00 0.00 H new ATOM 858 N GLU A 56 1.438 -10.588 0.599 1.00 0.00 N ATOM 859 CA GLU A 56 2.517 -11.552 0.228 1.00 0.00 C ATOM 860 C GLU A 56 1.896 -12.733 -0.522 1.00 0.00 C ATOM 861 O GLU A 56 2.481 -13.297 -1.425 1.00 0.00 O ATOM 862 CB GLU A 56 3.181 -12.089 1.502 1.00 0.00 C ATOM 863 CG GLU A 56 4.247 -13.149 1.167 1.00 0.00 C ATOM 864 CD GLU A 56 5.111 -12.717 -0.023 1.00 0.00 C ATOM 865 OE1 GLU A 56 4.572 -12.557 -1.104 1.00 0.00 O ATOM 866 OE2 GLU A 56 6.307 -12.575 0.166 1.00 0.00 O ATOM 0 H GLU A 56 1.297 -10.461 1.601 1.00 0.00 H new ATOM 0 HA GLU A 56 3.254 -11.047 -0.396 1.00 0.00 H new ATOM 0 HB2 GLU A 56 3.641 -11.267 2.050 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.424 -12.524 2.155 1.00 0.00 H new ATOM 0 HG2 GLU A 56 4.881 -13.317 2.037 1.00 0.00 H new ATOM 0 HG3 GLU A 56 3.760 -14.097 0.940 1.00 0.00 H new ATOM 873 N THR A 57 0.719 -13.127 -0.125 1.00 0.00 N ATOM 874 CA THR A 57 0.051 -14.292 -0.773 1.00 0.00 C ATOM 875 C THR A 57 -0.721 -13.866 -2.015 1.00 0.00 C ATOM 876 O THR A 57 -0.706 -14.548 -3.017 1.00 0.00 O ATOM 877 CB THR A 57 -0.913 -14.942 0.224 1.00 0.00 C ATOM 878 OG1 THR A 57 -0.169 -15.535 1.279 1.00 0.00 O ATOM 879 CG2 THR A 57 -1.740 -16.015 -0.486 1.00 0.00 C ATOM 0 H THR A 57 0.186 -12.689 0.626 1.00 0.00 H new ATOM 0 HA THR A 57 0.820 -15.003 -1.075 1.00 0.00 H new ATOM 0 HB THR A 57 -1.582 -14.184 0.631 1.00 0.00 H new ATOM 0 HG1 THR A 57 -0.784 -15.950 1.919 1.00 0.00 H new ATOM 0 HG21 THR A 57 -2.425 -16.476 0.225 1.00 0.00 H new ATOM 0 HG22 THR A 57 -2.310 -15.559 -1.295 1.00 0.00 H new ATOM 0 HG23 THR A 57 -1.075 -16.776 -0.895 1.00 0.00 H new ATOM 887 N HIS A 58 -1.402 -12.759 -1.975 1.00 0.00 N ATOM 888 CA HIS A 58 -2.164 -12.344 -3.170 1.00 0.00 C ATOM 889 C HIS A 58 -1.174 -11.946 -4.249 1.00 0.00 C ATOM 890 O HIS A 58 -1.278 -12.365 -5.383 1.00 0.00 O ATOM 891 CB HIS A 58 -3.092 -11.188 -2.809 1.00 0.00 C ATOM 892 CG HIS A 58 -4.112 -11.691 -1.814 1.00 0.00 C ATOM 893 ND1 HIS A 58 -4.557 -10.946 -0.722 1.00 0.00 N ATOM 894 CD2 HIS A 58 -4.777 -12.893 -1.733 1.00 0.00 C ATOM 895 CE1 HIS A 58 -5.440 -11.707 -0.048 1.00 0.00 C ATOM 896 NE2 HIS A 58 -5.610 -12.899 -0.620 1.00 0.00 N ATOM 0 H HIS A 58 -1.461 -12.132 -1.173 1.00 0.00 H new ATOM 0 HA HIS A 58 -2.783 -13.161 -3.540 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.522 -10.362 -2.384 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -3.588 -10.807 -3.701 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -4.668 -13.710 -2.430 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -5.950 -11.389 0.849 1.00 0.00 H new ATOM 0 HE2 HIS A 58 -6.221 -13.654 -0.308 1.00 0.00 H new ATOM 904 N TYR A 59 -0.181 -11.187 -3.900 1.00 0.00 N ATOM 905 CA TYR A 59 0.838 -10.817 -4.896 1.00 0.00 C ATOM 906 C TYR A 59 1.304 -12.092 -5.549 1.00 0.00 C ATOM 907 O TYR A 59 1.285 -12.255 -6.752 1.00 0.00 O ATOM 908 CB TYR A 59 2.019 -10.194 -4.163 1.00 0.00 C ATOM 909 CG TYR A 59 3.188 -10.041 -5.102 1.00 0.00 C ATOM 910 CD1 TYR A 59 2.974 -9.697 -6.438 1.00 0.00 C ATOM 911 CD2 TYR A 59 4.491 -10.240 -4.632 1.00 0.00 C ATOM 912 CE1 TYR A 59 4.053 -9.552 -7.299 1.00 0.00 C ATOM 913 CE2 TYR A 59 5.577 -10.092 -5.498 1.00 0.00 C ATOM 914 CZ TYR A 59 5.359 -9.745 -6.835 1.00 0.00 C ATOM 915 OH TYR A 59 6.427 -9.599 -7.695 1.00 0.00 O ATOM 0 H TYR A 59 -0.035 -10.808 -2.964 1.00 0.00 H new ATOM 0 HA TYR A 59 0.440 -10.118 -5.631 1.00 0.00 H new ATOM 0 HB2 TYR A 59 1.736 -9.221 -3.761 1.00 0.00 H new ATOM 0 HB3 TYR A 59 2.302 -10.819 -3.316 1.00 0.00 H new ATOM 0 HD1 TYR A 59 1.969 -9.544 -6.802 1.00 0.00 H new ATOM 0 HD2 TYR A 59 4.657 -10.508 -3.599 1.00 0.00 H new ATOM 0 HE1 TYR A 59 3.884 -9.289 -8.333 1.00 0.00 H new ATOM 0 HE2 TYR A 59 6.583 -10.245 -5.136 1.00 0.00 H new ATOM 0 HH TYR A 59 7.262 -9.767 -7.211 1.00 0.00 H new ATOM 925 N ASN A 60 1.723 -12.999 -4.732 1.00 0.00 N ATOM 926 CA ASN A 60 2.201 -14.287 -5.250 1.00 0.00 C ATOM 927 C ASN A 60 1.037 -15.028 -5.898 1.00 0.00 C ATOM 928 O ASN A 60 1.145 -15.525 -7.001 1.00 0.00 O ATOM 929 CB ASN A 60 2.776 -15.126 -4.111 1.00 0.00 C ATOM 930 CG ASN A 60 4.084 -14.503 -3.621 1.00 0.00 C ATOM 931 OD1 ASN A 60 4.809 -13.901 -4.386 1.00 0.00 O ATOM 932 ND2 ASN A 60 4.418 -14.619 -2.365 1.00 0.00 N ATOM 0 H ASN A 60 1.754 -12.900 -3.717 1.00 0.00 H new ATOM 0 HA ASN A 60 2.983 -14.113 -5.989 1.00 0.00 H new ATOM 0 HB2 ASN A 60 2.060 -15.183 -3.291 1.00 0.00 H new ATOM 0 HB3 ASN A 60 2.953 -16.146 -4.451 1.00 0.00 H new ATOM 0 HD21 ASN A 60 5.287 -14.204 -2.028 1.00 0.00 H new ATOM 0 HD22 ASN A 60 3.810 -15.124 -1.720 1.00 0.00 H new ATOM 939 N GLN A 61 -0.091 -15.090 -5.237 1.00 0.00 N ATOM 940 CA GLN A 61 -1.254 -15.786 -5.861 1.00 0.00 C ATOM 941 C GLN A 61 -1.439 -15.181 -7.241 1.00 0.00 C ATOM 942 O GLN A 61 -1.692 -15.859 -8.217 1.00 0.00 O ATOM 943 CB GLN A 61 -2.523 -15.565 -5.033 1.00 0.00 C ATOM 944 CG GLN A 61 -3.598 -16.564 -5.466 1.00 0.00 C ATOM 945 CD GLN A 61 -4.777 -16.500 -4.493 1.00 0.00 C ATOM 946 OE1 GLN A 61 -5.881 -16.173 -4.881 1.00 0.00 O ATOM 947 NE2 GLN A 61 -4.588 -16.800 -3.237 1.00 0.00 N ATOM 0 H GLN A 61 -0.255 -14.697 -4.310 1.00 0.00 H new ATOM 0 HA GLN A 61 -1.072 -16.859 -5.914 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -2.304 -15.688 -3.972 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -2.884 -14.545 -5.167 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -3.935 -16.336 -6.477 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -3.185 -17.572 -5.487 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -3.661 -17.074 -2.912 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -5.367 -16.760 -2.580 1.00 0.00 H new ATOM 956 N LEU A 62 -1.278 -13.896 -7.314 1.00 0.00 N ATOM 957 CA LEU A 62 -1.399 -13.191 -8.611 1.00 0.00 C ATOM 958 C LEU A 62 -0.220 -13.587 -9.497 1.00 0.00 C ATOM 959 O LEU A 62 -0.352 -13.759 -10.692 1.00 0.00 O ATOM 960 CB LEU A 62 -1.352 -11.674 -8.365 1.00 0.00 C ATOM 961 CG LEU A 62 -2.768 -11.104 -8.215 1.00 0.00 C ATOM 962 CD1 LEU A 62 -3.253 -11.262 -6.774 1.00 0.00 C ATOM 963 CD2 LEU A 62 -2.746 -9.620 -8.571 1.00 0.00 C ATOM 0 H LEU A 62 -1.064 -13.295 -6.518 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.339 -13.458 -9.095 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.773 -11.464 -7.465 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -0.843 -11.182 -9.194 1.00 0.00 H new ATOM 0 HG LEU A 62 -3.442 -11.644 -8.880 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.259 -10.853 -6.682 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -3.265 -12.319 -6.508 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -2.581 -10.727 -6.103 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -3.749 -9.206 -8.467 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -2.066 -9.095 -7.901 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -2.408 -9.498 -9.600 1.00 0.00 H new ATOM 975 N PHE A 63 0.936 -13.712 -8.913 1.00 0.00 N ATOM 976 CA PHE A 63 2.144 -14.071 -9.707 1.00 0.00 C ATOM 977 C PHE A 63 3.181 -14.739 -8.807 1.00 0.00 C ATOM 978 O PHE A 63 3.236 -15.946 -8.680 1.00 0.00 O ATOM 979 CB PHE A 63 2.742 -12.783 -10.281 1.00 0.00 C ATOM 980 CG PHE A 63 2.132 -12.492 -11.630 1.00 0.00 C ATOM 981 CD1 PHE A 63 0.928 -11.789 -11.704 1.00 0.00 C ATOM 982 CD2 PHE A 63 2.767 -12.922 -12.800 1.00 0.00 C ATOM 983 CE1 PHE A 63 0.353 -11.512 -12.950 1.00 0.00 C ATOM 984 CE2 PHE A 63 2.193 -12.647 -14.048 1.00 0.00 C ATOM 985 CZ PHE A 63 0.987 -11.942 -14.123 1.00 0.00 C ATOM 0 H PHE A 63 1.099 -13.581 -7.915 1.00 0.00 H new ATOM 0 HA PHE A 63 1.868 -14.759 -10.506 1.00 0.00 H new ATOM 0 HB2 PHE A 63 2.557 -11.951 -9.601 1.00 0.00 H new ATOM 0 HB3 PHE A 63 3.823 -12.884 -10.375 1.00 0.00 H new ATOM 0 HD1 PHE A 63 0.440 -11.459 -10.799 1.00 0.00 H new ATOM 0 HD2 PHE A 63 3.699 -13.465 -12.741 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -0.578 -10.968 -13.007 1.00 0.00 H new ATOM 0 HE2 PHE A 63 2.681 -12.979 -14.952 1.00 0.00 H new ATOM 0 HZ PHE A 63 0.545 -11.729 -15.085 1.00 0.00 H new ATOM 995 N GLY A 64 4.008 -13.947 -8.192 1.00 0.00 N ATOM 996 CA GLY A 64 5.065 -14.502 -7.298 1.00 0.00 C ATOM 997 C GLY A 64 6.254 -14.967 -8.137 1.00 0.00 C ATOM 998 O GLY A 64 7.302 -15.298 -7.618 1.00 0.00 O ATOM 0 H GLY A 64 4.000 -12.930 -8.269 1.00 0.00 H new ATOM 0 HA2 GLY A 64 5.386 -13.744 -6.583 1.00 0.00 H new ATOM 0 HA3 GLY A 64 4.666 -15.336 -6.721 1.00 0.00 H new