USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 467 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 31 GLN : amide:sc= -0.858 K(o=-0.88,f=-0.033) USER MOD Set 1.2: A 38 THR OG1 : rot 33:sc= -0.022 USER MOD Single : A 25 GLN : amide:sc= -0.419 K(o=-0.42,f=-1.3) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 SER OG : rot 34:sc= 0.32 USER MOD Single : A 44 SER OG : rot 180:sc= -0.266 USER MOD Single : A 47 SER OG : rot -170:sc= -0.305 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl -158:sc= -0.496 (180deg=-1.98) USER MOD Single : A 54 SER OG : rot -63:sc= 0.325 USER MOD Single : A 55 HIS : no HD1:sc= -0.0162 X(o=-0.016,f=0) USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 74 THR OG1 : rot 93:sc=0.000826 USER MOD Single : A 75 LYS NZ :NH3+ 145:sc= 0.94 (180deg=0.175) USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 87 MET CE :methyl 180:sc= -4.73! (180deg=-4.73!) USER MOD Single : A 89 SER OG : rot 180:sc= -0.952 USER MOD ----------------------------------------------------------------- ATOM 72 N GLN A 25 -6.428 3.416 9.471 1.00 0.00 N ATOM 73 CA GLN A 25 -5.856 2.731 8.318 1.00 0.00 C ATOM 74 C GLN A 25 -6.973 2.161 7.436 1.00 0.00 C ATOM 75 O GLN A 25 -7.897 1.506 7.920 1.00 0.00 O ATOM 76 CB GLN A 25 -4.842 1.626 8.754 1.00 0.00 C ATOM 77 CG GLN A 25 -3.877 2.035 9.901 1.00 0.00 C ATOM 78 CD GLN A 25 -4.488 1.972 11.309 1.00 0.00 C ATOM 79 OE1 GLN A 25 -5.389 1.180 11.573 1.00 0.00 O ATOM 80 NE2 GLN A 25 -3.992 2.796 12.226 1.00 0.00 N ATOM 0 HA GLN A 25 -5.295 3.456 7.729 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.401 0.744 9.067 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.249 1.336 7.887 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -3.002 1.385 9.870 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.526 3.051 9.717 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -3.244 3.443 11.979 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -4.360 2.781 13.177 1.00 0.00 H new ATOM 89 N LEU A 26 -6.864 2.431 6.145 1.00 0.00 N ATOM 90 CA LEU A 26 -7.862 2.080 5.148 1.00 0.00 C ATOM 91 C LEU A 26 -7.437 0.775 4.486 1.00 0.00 C ATOM 92 O LEU A 26 -6.305 0.679 3.993 1.00 0.00 O ATOM 93 CB LEU A 26 -7.975 3.212 4.092 1.00 0.00 C ATOM 94 CG LEU A 26 -8.289 4.635 4.646 1.00 0.00 C ATOM 95 CD1 LEU A 26 -8.264 5.691 3.521 1.00 0.00 C ATOM 96 CD2 LEU A 26 -9.631 4.658 5.417 1.00 0.00 C ATOM 0 H LEU A 26 -6.056 2.914 5.751 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.838 1.955 5.617 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.038 3.259 3.537 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.754 2.941 3.380 1.00 0.00 H new ATOM 0 HG LEU A 26 -7.503 4.894 5.356 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -8.487 6.673 3.939 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -7.276 5.708 3.060 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -9.011 5.439 2.769 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -9.819 5.665 5.790 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -10.440 4.361 4.749 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -9.580 3.964 6.256 1.00 0.00 H new ATOM 108 N GLN A 27 -8.325 -0.228 4.482 1.00 0.00 N ATOM 109 CA GLN A 27 -8.050 -1.504 3.818 1.00 0.00 C ATOM 110 C GLN A 27 -8.239 -1.296 2.306 1.00 0.00 C ATOM 111 O GLN A 27 -9.363 -1.290 1.806 1.00 0.00 O ATOM 112 CB GLN A 27 -9.005 -2.602 4.372 1.00 0.00 C ATOM 113 CG GLN A 27 -8.957 -2.766 5.906 1.00 0.00 C ATOM 114 CD GLN A 27 -9.866 -3.884 6.423 1.00 0.00 C ATOM 115 OE1 GLN A 27 -9.448 -5.034 6.541 1.00 0.00 O ATOM 116 NE2 GLN A 27 -11.115 -3.558 6.720 1.00 0.00 N ATOM 0 H GLN A 27 -9.239 -0.178 4.932 1.00 0.00 H new ATOM 0 HA GLN A 27 -7.030 -1.837 4.010 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -10.026 -2.363 4.075 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.753 -3.555 3.908 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.931 -2.971 6.211 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -9.247 -1.825 6.374 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -11.430 -2.594 6.611 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -11.762 -4.271 7.058 1.00 0.00 H new ATOM 125 N LEU A 28 -7.117 -1.097 1.598 1.00 0.00 N ATOM 126 CA LEU A 28 -7.110 -0.760 0.165 1.00 0.00 C ATOM 127 C LEU A 28 -6.522 -1.923 -0.632 1.00 0.00 C ATOM 128 O LEU A 28 -5.489 -2.487 -0.259 1.00 0.00 O ATOM 129 CB LEU A 28 -6.291 0.537 -0.092 1.00 0.00 C ATOM 130 CG LEU A 28 -6.744 1.800 0.707 1.00 0.00 C ATOM 131 CD1 LEU A 28 -5.750 2.969 0.542 1.00 0.00 C ATOM 132 CD2 LEU A 28 -8.172 2.227 0.301 1.00 0.00 C ATOM 0 H LEU A 28 -6.184 -1.165 2.005 1.00 0.00 H new ATOM 0 HA LEU A 28 -8.136 -0.583 -0.159 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.246 0.337 0.145 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.338 0.768 -1.156 1.00 0.00 H new ATOM 0 HG LEU A 28 -6.756 1.530 1.763 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.101 3.828 1.113 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.769 2.667 0.908 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.677 3.239 -0.512 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.464 3.109 0.872 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -8.193 2.460 -0.764 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.868 1.414 0.508 1.00 0.00 H new ATOM 144 N ARG A 29 -7.204 -2.277 -1.721 1.00 0.00 N ATOM 145 CA ARG A 29 -6.752 -3.314 -2.650 1.00 0.00 C ATOM 146 C ARG A 29 -6.029 -2.642 -3.816 1.00 0.00 C ATOM 147 O ARG A 29 -6.470 -1.604 -4.321 1.00 0.00 O ATOM 148 CB ARG A 29 -7.938 -4.167 -3.149 1.00 0.00 C ATOM 149 CG ARG A 29 -8.702 -4.911 -2.030 1.00 0.00 C ATOM 150 CD ARG A 29 -9.894 -5.715 -2.575 1.00 0.00 C ATOM 151 NE ARG A 29 -10.635 -6.411 -1.509 1.00 0.00 N ATOM 152 CZ ARG A 29 -11.717 -7.185 -1.686 1.00 0.00 C ATOM 153 NH1 ARG A 29 -12.251 -7.361 -2.894 1.00 0.00 N ATOM 154 NH2 ARG A 29 -12.263 -7.775 -0.635 1.00 0.00 N ATOM 0 H ARG A 29 -8.092 -1.850 -1.986 1.00 0.00 H new ATOM 0 HA ARG A 29 -6.067 -3.990 -2.138 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.636 -3.521 -3.682 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -7.568 -4.898 -3.868 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -8.019 -5.584 -1.512 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -9.058 -4.190 -1.294 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -10.570 -5.044 -3.105 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.535 -6.445 -3.301 1.00 0.00 H new ATOM 0 HE ARG A 29 -10.297 -6.295 -0.554 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -11.837 -6.903 -3.706 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -13.074 -7.954 -3.007 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -11.861 -7.638 0.293 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -13.086 -8.366 -0.752 1.00 0.00 H new ATOM 168 N VAL A 30 -4.895 -3.219 -4.207 1.00 0.00 N ATOM 169 CA VAL A 30 -4.056 -2.712 -5.299 1.00 0.00 C ATOM 170 C VAL A 30 -3.865 -3.859 -6.303 1.00 0.00 C ATOM 171 O VAL A 30 -3.588 -4.985 -5.892 1.00 0.00 O ATOM 172 CB VAL A 30 -2.639 -2.215 -4.784 1.00 0.00 C ATOM 173 CG1 VAL A 30 -2.037 -1.166 -5.735 1.00 0.00 C ATOM 174 CG2 VAL A 30 -2.681 -1.690 -3.326 1.00 0.00 C ATOM 0 H VAL A 30 -4.525 -4.063 -3.771 1.00 0.00 H new ATOM 0 HA VAL A 30 -4.547 -1.853 -5.757 1.00 0.00 H new ATOM 0 HB VAL A 30 -1.987 -3.088 -4.782 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.067 -0.845 -5.355 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.913 -1.602 -6.726 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.704 -0.307 -5.798 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -1.685 -1.364 -3.028 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.372 -0.850 -3.262 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -3.016 -2.487 -2.662 1.00 0.00 H new ATOM 184 N GLN A 31 -4.021 -3.593 -7.604 1.00 0.00 N ATOM 185 CA GLN A 31 -3.865 -4.628 -8.653 1.00 0.00 C ATOM 186 C GLN A 31 -2.985 -4.112 -9.785 1.00 0.00 C ATOM 187 O GLN A 31 -3.007 -2.922 -10.086 1.00 0.00 O ATOM 188 CB GLN A 31 -5.236 -5.072 -9.227 1.00 0.00 C ATOM 189 CG GLN A 31 -6.122 -5.842 -8.238 1.00 0.00 C ATOM 190 CD GLN A 31 -7.395 -6.396 -8.884 1.00 0.00 C ATOM 191 OE1 GLN A 31 -7.393 -7.493 -9.440 1.00 0.00 O ATOM 192 NE2 GLN A 31 -8.491 -5.655 -8.805 1.00 0.00 N ATOM 0 H GLN A 31 -4.256 -2.669 -7.965 1.00 0.00 H new ATOM 0 HA GLN A 31 -3.391 -5.492 -8.187 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -5.776 -4.189 -9.567 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -5.063 -5.697 -10.103 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -5.550 -6.665 -7.811 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -6.396 -5.183 -7.414 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -8.461 -4.749 -8.337 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -9.364 -5.991 -9.212 1.00 0.00 H new ATOM 201 N GLY A 32 -2.216 -5.029 -10.398 1.00 0.00 N ATOM 202 CA GLY A 32 -1.452 -4.742 -11.611 1.00 0.00 C ATOM 203 C GLY A 32 -2.178 -5.182 -12.863 1.00 0.00 C ATOM 204 O GLY A 32 -3.249 -5.795 -12.784 1.00 0.00 O ATOM 0 H GLY A 32 -2.111 -5.986 -10.062 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.251 -3.672 -11.667 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.487 -5.245 -11.557 1.00 0.00 H new ATOM 302 N THR A 38 -2.294 -9.177 -7.501 1.00 0.00 N ATOM 303 CA THR A 38 -3.159 -8.435 -6.581 1.00 0.00 C ATOM 304 C THR A 38 -2.542 -8.468 -5.170 1.00 0.00 C ATOM 305 O THR A 38 -2.157 -9.536 -4.674 1.00 0.00 O ATOM 306 CB THR A 38 -4.591 -9.077 -6.540 1.00 0.00 C ATOM 307 OG1 THR A 38 -5.158 -9.099 -7.867 1.00 0.00 O ATOM 308 CG2 THR A 38 -5.548 -8.333 -5.581 1.00 0.00 C ATOM 0 HA THR A 38 -3.246 -7.405 -6.926 1.00 0.00 H new ATOM 0 HB THR A 38 -4.475 -10.093 -6.163 1.00 0.00 H new ATOM 0 HG1 THR A 38 -4.443 -9.220 -8.526 1.00 0.00 H new ATOM 0 HG21 THR A 38 -6.524 -8.819 -5.591 1.00 0.00 H new ATOM 0 HG22 THR A 38 -5.141 -8.357 -4.570 1.00 0.00 H new ATOM 0 HG23 THR A 38 -5.655 -7.298 -5.904 1.00 0.00 H new ATOM 316 N LEU A 39 -2.464 -7.299 -4.535 1.00 0.00 N ATOM 317 CA LEU A 39 -1.861 -7.124 -3.214 1.00 0.00 C ATOM 318 C LEU A 39 -2.721 -6.127 -2.443 1.00 0.00 C ATOM 319 O LEU A 39 -3.061 -5.070 -2.969 1.00 0.00 O ATOM 320 CB LEU A 39 -0.400 -6.619 -3.390 1.00 0.00 C ATOM 321 CG LEU A 39 0.611 -6.785 -2.193 1.00 0.00 C ATOM 322 CD1 LEU A 39 0.551 -5.622 -1.185 1.00 0.00 C ATOM 323 CD2 LEU A 39 0.438 -8.151 -1.492 1.00 0.00 C ATOM 0 H LEU A 39 -2.825 -6.431 -4.931 1.00 0.00 H new ATOM 0 HA LEU A 39 -1.821 -8.060 -2.657 1.00 0.00 H new ATOM 0 HB2 LEU A 39 0.024 -7.131 -4.253 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.445 -5.559 -3.639 1.00 0.00 H new ATOM 0 HG LEU A 39 1.608 -6.755 -2.632 1.00 0.00 H new ATOM 0 HD11 LEU A 39 1.271 -5.796 -0.385 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.792 -4.688 -1.693 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -0.452 -5.558 -0.763 1.00 0.00 H new ATOM 0 HD21 LEU A 39 1.151 -8.232 -0.671 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -0.576 -8.233 -1.101 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.617 -8.953 -2.208 1.00 0.00 H new ATOM 335 N GLU A 40 -3.053 -6.459 -1.201 1.00 0.00 N ATOM 336 CA GLU A 40 -3.964 -5.649 -0.384 1.00 0.00 C ATOM 337 C GLU A 40 -3.230 -5.205 0.889 1.00 0.00 C ATOM 338 O GLU A 40 -2.582 -6.009 1.575 1.00 0.00 O ATOM 339 CB GLU A 40 -5.261 -6.432 -0.081 1.00 0.00 C ATOM 340 CG GLU A 40 -5.052 -7.719 0.728 1.00 0.00 C ATOM 341 CD GLU A 40 -6.362 -8.450 1.028 1.00 0.00 C ATOM 342 OE1 GLU A 40 -6.846 -9.200 0.159 1.00 0.00 O ATOM 343 OE2 GLU A 40 -6.932 -8.252 2.123 1.00 0.00 O ATOM 0 H GLU A 40 -2.703 -7.293 -0.729 1.00 0.00 H new ATOM 0 HA GLU A 40 -4.266 -4.754 -0.929 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.944 -5.781 0.465 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.747 -6.685 -1.024 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.388 -8.385 0.177 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -4.554 -7.476 1.666 1.00 0.00 H new ATOM 350 N VAL A 41 -3.299 -3.908 1.149 1.00 0.00 N ATOM 351 CA VAL A 41 -2.516 -3.235 2.189 1.00 0.00 C ATOM 352 C VAL A 41 -3.416 -2.322 3.050 1.00 0.00 C ATOM 353 O VAL A 41 -4.420 -1.785 2.578 1.00 0.00 O ATOM 354 CB VAL A 41 -1.353 -2.416 1.495 1.00 0.00 C ATOM 355 CG1 VAL A 41 -1.913 -1.505 0.384 1.00 0.00 C ATOM 356 CG2 VAL A 41 -0.496 -1.615 2.514 1.00 0.00 C ATOM 0 H VAL A 41 -3.912 -3.276 0.635 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.081 -3.974 2.861 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.681 -3.140 1.035 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.096 -0.952 -0.079 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.411 -2.115 -0.370 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.628 -0.804 0.814 1.00 0.00 H new ATOM 0 HG21 VAL A 41 0.287 -1.072 1.984 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.131 -0.908 3.047 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.041 -2.303 3.227 1.00 0.00 H new ATOM 366 N SER A 42 -3.029 -2.173 4.323 1.00 0.00 N ATOM 367 CA SER A 42 -3.677 -1.239 5.245 1.00 0.00 C ATOM 368 C SER A 42 -2.874 0.077 5.230 1.00 0.00 C ATOM 369 O SER A 42 -1.760 0.139 5.767 1.00 0.00 O ATOM 370 CB SER A 42 -3.748 -1.861 6.664 1.00 0.00 C ATOM 371 OG SER A 42 -2.473 -2.291 7.118 1.00 0.00 O ATOM 0 H SER A 42 -2.259 -2.697 4.740 1.00 0.00 H new ATOM 0 HA SER A 42 -4.702 -1.032 4.938 1.00 0.00 H new ATOM 0 HB2 SER A 42 -4.154 -1.128 7.362 1.00 0.00 H new ATOM 0 HB3 SER A 42 -4.435 -2.707 6.655 1.00 0.00 H new ATOM 0 HG SER A 42 -1.782 -1.692 6.767 1.00 0.00 H new ATOM 377 N LEU A 43 -3.431 1.119 4.575 1.00 0.00 N ATOM 378 CA LEU A 43 -2.788 2.442 4.524 1.00 0.00 C ATOM 379 C LEU A 43 -3.543 3.442 5.393 1.00 0.00 C ATOM 380 O LEU A 43 -4.652 3.859 5.044 1.00 0.00 O ATOM 381 CB LEU A 43 -2.729 2.981 3.065 1.00 0.00 C ATOM 382 CG LEU A 43 -2.209 4.456 2.921 1.00 0.00 C ATOM 383 CD1 LEU A 43 -0.774 4.597 3.451 1.00 0.00 C ATOM 384 CD2 LEU A 43 -2.334 4.981 1.479 1.00 0.00 C ATOM 0 H LEU A 43 -4.320 1.066 4.078 1.00 0.00 H new ATOM 0 HA LEU A 43 -1.772 2.325 4.902 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -2.085 2.326 2.478 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -3.727 2.920 2.631 1.00 0.00 H new ATOM 0 HG LEU A 43 -2.854 5.082 3.538 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.444 5.629 3.337 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.747 4.322 4.505 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -0.112 3.940 2.887 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -1.962 6.004 1.431 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -1.749 4.350 0.810 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -3.380 4.961 1.174 1.00 0.00 H new ATOM 396 N SER A 44 -2.924 3.789 6.529 1.00 0.00 N ATOM 397 CA SER A 44 -3.198 5.016 7.296 1.00 0.00 C ATOM 398 C SER A 44 -3.599 6.211 6.404 1.00 0.00 C ATOM 399 O SER A 44 -2.838 6.621 5.522 1.00 0.00 O ATOM 400 CB SER A 44 -1.953 5.337 8.132 1.00 0.00 C ATOM 401 OG SER A 44 -1.591 4.239 8.955 1.00 0.00 O ATOM 0 H SER A 44 -2.199 3.210 6.953 1.00 0.00 H new ATOM 0 HA SER A 44 -4.059 4.841 7.941 1.00 0.00 H new ATOM 0 HB2 SER A 44 -1.123 5.589 7.472 1.00 0.00 H new ATOM 0 HB3 SER A 44 -2.144 6.213 8.752 1.00 0.00 H new ATOM 0 HG SER A 44 -0.794 4.470 9.476 1.00 0.00 H new ATOM 407 N ARG A 45 -4.813 6.735 6.656 1.00 0.00 N ATOM 408 CA ARG A 45 -5.455 7.779 5.830 1.00 0.00 C ATOM 409 C ARG A 45 -4.694 9.127 5.826 1.00 0.00 C ATOM 410 O ARG A 45 -4.960 10.001 4.985 1.00 0.00 O ATOM 411 CB ARG A 45 -6.918 7.971 6.293 1.00 0.00 C ATOM 412 CG ARG A 45 -7.076 8.429 7.756 1.00 0.00 C ATOM 413 CD ARG A 45 -8.551 8.501 8.182 1.00 0.00 C ATOM 414 NE ARG A 45 -9.319 9.466 7.361 1.00 0.00 N ATOM 415 CZ ARG A 45 -10.562 9.900 7.626 1.00 0.00 C ATOM 416 NH1 ARG A 45 -11.225 9.475 8.697 1.00 0.00 N ATOM 417 NH2 ARG A 45 -11.144 10.767 6.805 1.00 0.00 N ATOM 0 H ARG A 45 -5.384 6.443 7.449 1.00 0.00 H new ATOM 0 HA ARG A 45 -5.431 7.431 4.797 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -7.397 8.704 5.644 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -7.453 7.030 6.161 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -6.543 7.740 8.411 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -6.615 9.409 7.881 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -9.002 7.512 8.096 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -8.612 8.789 9.232 1.00 0.00 H new ATOM 0 HE ARG A 45 -8.865 9.832 6.524 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -10.790 8.808 9.334 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -12.168 9.816 8.881 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -10.647 11.099 5.979 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -12.088 11.100 7.001 1.00 0.00 H new ATOM 431 N ASP A 46 -3.750 9.274 6.756 1.00 0.00 N ATOM 432 CA ASP A 46 -2.931 10.488 6.919 1.00 0.00 C ATOM 433 C ASP A 46 -1.544 10.320 6.246 1.00 0.00 C ATOM 434 O ASP A 46 -0.821 11.300 6.050 1.00 0.00 O ATOM 435 CB ASP A 46 -2.783 10.807 8.443 1.00 0.00 C ATOM 436 CG ASP A 46 -2.078 9.714 9.289 1.00 0.00 C ATOM 437 OD1 ASP A 46 -1.890 8.570 8.814 1.00 0.00 O ATOM 438 OD2 ASP A 46 -1.727 9.992 10.456 1.00 0.00 O ATOM 0 H ASP A 46 -3.525 8.544 7.431 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.428 11.323 6.426 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.227 11.739 8.549 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -3.776 10.979 8.858 1.00 0.00 H new ATOM 443 N SER A 47 -1.189 9.069 5.904 1.00 0.00 N ATOM 444 CA SER A 47 0.122 8.709 5.355 1.00 0.00 C ATOM 445 C SER A 47 0.077 8.735 3.811 1.00 0.00 C ATOM 446 O SER A 47 -0.932 8.328 3.219 1.00 0.00 O ATOM 447 CB SER A 47 0.527 7.316 5.873 1.00 0.00 C ATOM 448 OG SER A 47 0.538 7.293 7.295 1.00 0.00 O ATOM 0 H SER A 47 -1.817 8.271 6.004 1.00 0.00 H new ATOM 0 HA SER A 47 0.868 9.434 5.681 1.00 0.00 H new ATOM 0 HB2 SER A 47 -0.169 6.566 5.497 1.00 0.00 H new ATOM 0 HB3 SER A 47 1.514 7.054 5.492 1.00 0.00 H new ATOM 0 HG SER A 47 0.946 6.458 7.606 1.00 0.00 H new ATOM 454 N PRO A 48 1.171 9.228 3.137 1.00 0.00 N ATOM 455 CA PRO A 48 1.228 9.356 1.666 1.00 0.00 C ATOM 456 C PRO A 48 1.086 8.024 0.942 1.00 0.00 C ATOM 457 O PRO A 48 1.503 6.985 1.448 1.00 0.00 O ATOM 458 CB PRO A 48 2.615 9.976 1.361 1.00 0.00 C ATOM 459 CG PRO A 48 3.145 10.453 2.671 1.00 0.00 C ATOM 460 CD PRO A 48 2.418 9.698 3.767 1.00 0.00 C ATOM 0 HA PRO A 48 0.397 9.967 1.314 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.283 9.239 0.914 1.00 0.00 H new ATOM 0 HB3 PRO A 48 2.528 10.799 0.652 1.00 0.00 H new ATOM 0 HG2 PRO A 48 4.219 10.279 2.735 1.00 0.00 H new ATOM 0 HG3 PRO A 48 2.989 11.526 2.778 1.00 0.00 H new ATOM 0 HD2 PRO A 48 3.014 8.863 4.135 1.00 0.00 H new ATOM 0 HD3 PRO A 48 2.211 10.343 4.621 1.00 0.00 H new ATOM 468 N LEU A 49 0.511 8.092 -0.249 1.00 0.00 N ATOM 469 CA LEU A 49 0.426 6.970 -1.182 1.00 0.00 C ATOM 470 C LEU A 49 1.795 6.344 -1.466 1.00 0.00 C ATOM 471 O LEU A 49 1.854 5.156 -1.713 1.00 0.00 O ATOM 472 CB LEU A 49 -0.271 7.427 -2.498 1.00 0.00 C ATOM 473 CG LEU A 49 -1.823 7.360 -2.501 1.00 0.00 C ATOM 474 CD1 LEU A 49 -2.291 5.898 -2.573 1.00 0.00 C ATOM 475 CD2 LEU A 49 -2.429 8.072 -1.279 1.00 0.00 C ATOM 0 H LEU A 49 0.080 8.945 -0.605 1.00 0.00 H new ATOM 0 HA LEU A 49 -0.176 6.191 -0.714 1.00 0.00 H new ATOM 0 HB2 LEU A 49 0.030 8.453 -2.708 1.00 0.00 H new ATOM 0 HB3 LEU A 49 0.102 6.811 -3.317 1.00 0.00 H new ATOM 0 HG LEU A 49 -2.178 7.887 -3.387 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -3.380 5.864 -2.574 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -1.913 5.439 -3.487 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -1.912 5.352 -1.709 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -3.516 8.002 -1.319 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -2.068 7.598 -0.366 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -2.132 9.121 -1.285 1.00 0.00 H new ATOM 487 N LYS A 50 2.880 7.142 -1.404 1.00 0.00 N ATOM 488 CA LYS A 50 4.252 6.673 -1.674 1.00 0.00 C ATOM 489 C LYS A 50 4.642 5.463 -0.795 1.00 0.00 C ATOM 490 O LYS A 50 5.359 4.567 -1.257 1.00 0.00 O ATOM 491 CB LYS A 50 5.277 7.855 -1.526 1.00 0.00 C ATOM 492 CG LYS A 50 5.625 8.328 -0.078 1.00 0.00 C ATOM 493 CD LYS A 50 6.843 7.591 0.539 1.00 0.00 C ATOM 494 CE LYS A 50 7.141 8.007 1.984 1.00 0.00 C ATOM 495 NZ LYS A 50 8.303 7.264 2.533 1.00 0.00 N ATOM 0 H LYS A 50 2.828 8.132 -1.165 1.00 0.00 H new ATOM 0 HA LYS A 50 4.283 6.323 -2.706 1.00 0.00 H new ATOM 0 HB2 LYS A 50 6.205 7.560 -2.016 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.885 8.711 -2.075 1.00 0.00 H new ATOM 0 HG2 LYS A 50 5.828 9.399 -0.093 1.00 0.00 H new ATOM 0 HG3 LYS A 50 4.757 8.177 0.563 1.00 0.00 H new ATOM 0 HD2 LYS A 50 6.661 6.517 0.509 1.00 0.00 H new ATOM 0 HD3 LYS A 50 7.723 7.783 -0.075 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.341 9.078 2.022 1.00 0.00 H new ATOM 0 HE3 LYS A 50 6.264 7.824 2.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 8.479 7.568 3.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 8.101 6.244 2.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 9.145 7.459 1.954 1.00 0.00 H new ATOM 509 N THR A 51 4.192 5.467 0.488 1.00 0.00 N ATOM 510 CA THR A 51 4.494 4.377 1.431 1.00 0.00 C ATOM 511 C THR A 51 3.744 3.078 1.023 1.00 0.00 C ATOM 512 O THR A 51 4.286 1.974 1.144 1.00 0.00 O ATOM 513 CB THR A 51 4.199 4.778 2.928 1.00 0.00 C ATOM 514 OG1 THR A 51 4.859 3.876 3.825 1.00 0.00 O ATOM 515 CG2 THR A 51 2.707 4.794 3.277 1.00 0.00 C ATOM 0 H THR A 51 3.621 6.214 0.884 1.00 0.00 H new ATOM 0 HA THR A 51 5.565 4.183 1.375 1.00 0.00 H new ATOM 0 HB THR A 51 4.578 5.794 3.039 1.00 0.00 H new ATOM 0 HG1 THR A 51 4.669 4.137 4.750 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.581 5.078 4.322 1.00 0.00 H new ATOM 0 HG22 THR A 51 2.192 5.514 2.640 1.00 0.00 H new ATOM 0 HG23 THR A 51 2.285 3.802 3.117 1.00 0.00 H new ATOM 523 N LEU A 52 2.497 3.249 0.516 1.00 0.00 N ATOM 524 CA LEU A 52 1.658 2.155 -0.020 1.00 0.00 C ATOM 525 C LEU A 52 2.290 1.564 -1.292 1.00 0.00 C ATOM 526 O LEU A 52 2.319 0.344 -1.475 1.00 0.00 O ATOM 527 CB LEU A 52 0.217 2.693 -0.309 1.00 0.00 C ATOM 528 CG LEU A 52 -0.783 1.745 -1.092 1.00 0.00 C ATOM 529 CD1 LEU A 52 -2.231 1.919 -0.593 1.00 0.00 C ATOM 530 CD2 LEU A 52 -0.732 1.958 -2.639 1.00 0.00 C ATOM 0 H LEU A 52 2.044 4.162 0.469 1.00 0.00 H new ATOM 0 HA LEU A 52 1.593 1.358 0.720 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -0.243 2.949 0.646 1.00 0.00 H new ATOM 0 HB3 LEU A 52 0.313 3.619 -0.875 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.452 0.727 -0.885 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -2.890 1.254 -1.151 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -2.282 1.674 0.468 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -2.546 2.952 -0.743 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -1.437 1.282 -3.123 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -0.998 2.989 -2.873 1.00 0.00 H new ATOM 0 HD23 LEU A 52 0.275 1.752 -3.002 1.00 0.00 H new ATOM 542 N MET A 53 2.737 2.475 -2.171 1.00 0.00 N ATOM 543 CA MET A 53 3.438 2.143 -3.424 1.00 0.00 C ATOM 544 C MET A 53 4.648 1.265 -3.131 1.00 0.00 C ATOM 545 O MET A 53 4.828 0.207 -3.741 1.00 0.00 O ATOM 546 CB MET A 53 3.887 3.425 -4.175 1.00 0.00 C ATOM 547 CG MET A 53 2.750 4.351 -4.587 1.00 0.00 C ATOM 548 SD MET A 53 3.342 5.776 -5.521 1.00 0.00 S ATOM 549 CE MET A 53 1.851 6.747 -5.652 1.00 0.00 C ATOM 0 H MET A 53 2.620 3.478 -2.030 1.00 0.00 H new ATOM 0 HA MET A 53 2.742 1.600 -4.063 1.00 0.00 H new ATOM 0 HB2 MET A 53 4.577 3.980 -3.539 1.00 0.00 H new ATOM 0 HB3 MET A 53 4.441 3.132 -5.067 1.00 0.00 H new ATOM 0 HG2 MET A 53 2.031 3.796 -5.190 1.00 0.00 H new ATOM 0 HG3 MET A 53 2.222 4.695 -3.697 1.00 0.00 H new ATOM 0 HE1 MET A 53 1.935 7.431 -6.497 1.00 0.00 H new ATOM 0 HE2 MET A 53 0.998 6.085 -5.804 1.00 0.00 H new ATOM 0 HE3 MET A 53 1.708 7.319 -4.735 1.00 0.00 H new ATOM 559 N SER A 54 5.414 1.710 -2.125 1.00 0.00 N ATOM 560 CA SER A 54 6.637 1.047 -1.684 1.00 0.00 C ATOM 561 C SER A 54 6.312 -0.324 -1.062 1.00 0.00 C ATOM 562 O SER A 54 7.081 -1.267 -1.215 1.00 0.00 O ATOM 563 CB SER A 54 7.390 1.945 -0.673 1.00 0.00 C ATOM 564 OG SER A 54 8.673 1.426 -0.360 1.00 0.00 O ATOM 0 H SER A 54 5.194 2.551 -1.592 1.00 0.00 H new ATOM 0 HA SER A 54 7.281 0.882 -2.548 1.00 0.00 H new ATOM 0 HB2 SER A 54 7.495 2.948 -1.086 1.00 0.00 H new ATOM 0 HB3 SER A 54 6.802 2.036 0.240 1.00 0.00 H new ATOM 0 HG SER A 54 8.576 0.554 0.077 1.00 0.00 H new ATOM 570 N HIS A 55 5.147 -0.424 -0.386 1.00 0.00 N ATOM 571 CA HIS A 55 4.701 -1.659 0.286 1.00 0.00 C ATOM 572 C HIS A 55 4.391 -2.746 -0.755 1.00 0.00 C ATOM 573 O HIS A 55 4.856 -3.879 -0.631 1.00 0.00 O ATOM 574 CB HIS A 55 3.453 -1.366 1.173 1.00 0.00 C ATOM 575 CG HIS A 55 3.078 -2.482 2.119 1.00 0.00 C ATOM 576 ND1 HIS A 55 3.216 -2.378 3.485 1.00 0.00 N ATOM 577 CD2 HIS A 55 2.567 -3.719 1.893 1.00 0.00 C ATOM 578 CE1 HIS A 55 2.807 -3.493 4.057 1.00 0.00 C ATOM 579 NE2 HIS A 55 2.409 -4.323 3.111 1.00 0.00 N ATOM 0 H HIS A 55 4.491 0.351 -0.292 1.00 0.00 H new ATOM 0 HA HIS A 55 5.501 -2.022 0.931 1.00 0.00 H new ATOM 0 HB2 HIS A 55 3.640 -0.463 1.754 1.00 0.00 H new ATOM 0 HB3 HIS A 55 2.603 -1.157 0.524 1.00 0.00 H new ATOM 0 HD2 HIS A 55 2.329 -4.147 0.930 1.00 0.00 H new ATOM 0 HE1 HIS A 55 2.799 -3.693 5.118 1.00 0.00 H new ATOM 0 HE2 HIS A 55 2.043 -5.263 3.263 1.00 0.00 H new ATOM 588 N TYR A 56 3.588 -2.366 -1.767 1.00 0.00 N ATOM 589 CA TYR A 56 3.200 -3.240 -2.889 1.00 0.00 C ATOM 590 C TYR A 56 4.434 -3.822 -3.602 1.00 0.00 C ATOM 591 O TYR A 56 4.616 -5.045 -3.655 1.00 0.00 O ATOM 592 CB TYR A 56 2.336 -2.422 -3.898 1.00 0.00 C ATOM 593 CG TYR A 56 1.833 -3.213 -5.132 1.00 0.00 C ATOM 594 CD1 TYR A 56 2.626 -3.382 -6.279 1.00 0.00 C ATOM 595 CD2 TYR A 56 0.563 -3.775 -5.147 1.00 0.00 C ATOM 596 CE1 TYR A 56 2.167 -4.094 -7.370 1.00 0.00 C ATOM 597 CE2 TYR A 56 0.097 -4.479 -6.241 1.00 0.00 C ATOM 598 CZ TYR A 56 0.897 -4.634 -7.346 1.00 0.00 C ATOM 599 OH TYR A 56 0.424 -5.314 -8.439 1.00 0.00 O ATOM 0 H TYR A 56 3.186 -1.431 -1.828 1.00 0.00 H new ATOM 0 HA TYR A 56 2.622 -4.076 -2.495 1.00 0.00 H new ATOM 0 HB2 TYR A 56 1.473 -2.019 -3.369 1.00 0.00 H new ATOM 0 HB3 TYR A 56 2.922 -1.571 -4.246 1.00 0.00 H new ATOM 0 HD1 TYR A 56 3.614 -2.947 -6.308 1.00 0.00 H new ATOM 0 HD2 TYR A 56 -0.075 -3.659 -4.284 1.00 0.00 H new ATOM 0 HE1 TYR A 56 2.798 -4.227 -8.236 1.00 0.00 H new ATOM 0 HE2 TYR A 56 -0.895 -4.907 -6.227 1.00 0.00 H new ATOM 0 HH TYR A 56 -0.486 -5.631 -8.259 1.00 0.00 H new ATOM 609 N GLU A 57 5.266 -2.912 -4.147 1.00 0.00 N ATOM 610 CA GLU A 57 6.418 -3.294 -4.978 1.00 0.00 C ATOM 611 C GLU A 57 7.442 -4.124 -4.179 1.00 0.00 C ATOM 612 O GLU A 57 7.988 -5.078 -4.705 1.00 0.00 O ATOM 613 CB GLU A 57 7.069 -2.077 -5.689 1.00 0.00 C ATOM 614 CG GLU A 57 7.559 -0.954 -4.768 1.00 0.00 C ATOM 615 CD GLU A 57 8.026 0.294 -5.532 1.00 0.00 C ATOM 616 OE1 GLU A 57 7.236 0.834 -6.339 1.00 0.00 O ATOM 617 OE2 GLU A 57 9.161 0.767 -5.309 1.00 0.00 O ATOM 0 H GLU A 57 5.158 -1.905 -4.024 1.00 0.00 H new ATOM 0 HA GLU A 57 6.036 -3.936 -5.772 1.00 0.00 H new ATOM 0 HB2 GLU A 57 7.914 -2.433 -6.279 1.00 0.00 H new ATOM 0 HB3 GLU A 57 6.346 -1.659 -6.389 1.00 0.00 H new ATOM 0 HG2 GLU A 57 6.756 -0.675 -4.086 1.00 0.00 H new ATOM 0 HG3 GLU A 57 8.381 -1.327 -4.157 1.00 0.00 H new ATOM 624 N GLU A 58 7.692 -3.779 -2.905 1.00 0.00 N ATOM 625 CA GLU A 58 8.584 -4.586 -2.043 1.00 0.00 C ATOM 626 C GLU A 58 8.005 -5.984 -1.724 1.00 0.00 C ATOM 627 O GLU A 58 8.770 -6.955 -1.683 1.00 0.00 O ATOM 628 CB GLU A 58 8.977 -3.823 -0.753 1.00 0.00 C ATOM 629 CG GLU A 58 9.893 -2.605 -1.008 1.00 0.00 C ATOM 630 CD GLU A 58 10.379 -1.943 0.288 1.00 0.00 C ATOM 631 OE1 GLU A 58 9.685 -1.053 0.809 1.00 0.00 O ATOM 632 OE2 GLU A 58 11.443 -2.343 0.811 1.00 0.00 O ATOM 0 H GLU A 58 7.296 -2.957 -2.449 1.00 0.00 H new ATOM 0 HA GLU A 58 9.495 -4.754 -2.618 1.00 0.00 H new ATOM 0 HB2 GLU A 58 8.071 -3.486 -0.250 1.00 0.00 H new ATOM 0 HB3 GLU A 58 9.482 -4.510 -0.074 1.00 0.00 H new ATOM 0 HG2 GLU A 58 10.756 -2.922 -1.594 1.00 0.00 H new ATOM 0 HG3 GLU A 58 9.354 -1.870 -1.606 1.00 0.00 H new ATOM 639 N ALA A 59 6.667 -6.092 -1.512 1.00 0.00 N ATOM 640 CA ALA A 59 5.989 -7.376 -1.194 1.00 0.00 C ATOM 641 C ALA A 59 6.252 -8.488 -2.239 1.00 0.00 C ATOM 642 O ALA A 59 6.539 -9.633 -1.868 1.00 0.00 O ATOM 643 CB ALA A 59 4.473 -7.142 -1.024 1.00 0.00 C ATOM 0 H ALA A 59 6.031 -5.296 -1.556 1.00 0.00 H new ATOM 0 HA ALA A 59 6.417 -7.734 -0.258 1.00 0.00 H new ATOM 0 HB1 ALA A 59 3.983 -8.087 -0.791 1.00 0.00 H new ATOM 0 HB2 ALA A 59 4.303 -6.435 -0.212 1.00 0.00 H new ATOM 0 HB3 ALA A 59 4.061 -6.738 -1.949 1.00 0.00 H new ATOM 756 N LEU A 67 7.046 0.738 -10.976 1.00 0.00 N ATOM 757 CA LEU A 67 5.730 0.788 -11.627 1.00 0.00 C ATOM 758 C LEU A 67 4.886 1.940 -11.061 1.00 0.00 C ATOM 759 O LEU A 67 5.066 2.355 -9.910 1.00 0.00 O ATOM 760 CB LEU A 67 4.989 -0.603 -11.531 1.00 0.00 C ATOM 761 CG LEU A 67 5.193 -1.508 -10.256 1.00 0.00 C ATOM 762 CD1 LEU A 67 6.592 -2.143 -10.196 1.00 0.00 C ATOM 763 CD2 LEU A 67 4.872 -0.771 -8.948 1.00 0.00 C ATOM 0 HA LEU A 67 5.879 0.989 -12.688 1.00 0.00 H new ATOM 0 HB2 LEU A 67 3.920 -0.410 -11.627 1.00 0.00 H new ATOM 0 HB3 LEU A 67 5.286 -1.191 -12.399 1.00 0.00 H new ATOM 0 HG LEU A 67 4.471 -2.318 -10.360 1.00 0.00 H new ATOM 0 HD11 LEU A 67 6.676 -2.755 -9.298 1.00 0.00 H new ATOM 0 HD12 LEU A 67 6.746 -2.767 -11.076 1.00 0.00 H new ATOM 0 HD13 LEU A 67 7.347 -1.358 -10.172 1.00 0.00 H new ATOM 0 HD21 LEU A 67 5.030 -1.442 -8.104 1.00 0.00 H new ATOM 0 HD22 LEU A 67 5.525 0.096 -8.849 1.00 0.00 H new ATOM 0 HD23 LEU A 67 3.833 -0.443 -8.961 1.00 0.00 H new ATOM 775 N SER A 68 3.972 2.442 -11.896 1.00 0.00 N ATOM 776 CA SER A 68 3.105 3.581 -11.567 1.00 0.00 C ATOM 777 C SER A 68 1.804 3.111 -10.899 1.00 0.00 C ATOM 778 O SER A 68 1.441 1.940 -10.987 1.00 0.00 O ATOM 779 CB SER A 68 2.805 4.380 -12.844 1.00 0.00 C ATOM 780 OG SER A 68 4.004 4.849 -13.438 1.00 0.00 O ATOM 0 H SER A 68 3.810 2.066 -12.830 1.00 0.00 H new ATOM 0 HA SER A 68 3.623 4.224 -10.856 1.00 0.00 H new ATOM 0 HB2 SER A 68 2.264 3.752 -13.552 1.00 0.00 H new ATOM 0 HB3 SER A 68 2.157 5.224 -12.607 1.00 0.00 H new ATOM 0 HG SER A 68 3.791 5.354 -14.251 1.00 0.00 H new ATOM 786 N PHE A 69 1.112 4.052 -10.237 1.00 0.00 N ATOM 787 CA PHE A 69 -0.090 3.788 -9.425 1.00 0.00 C ATOM 788 C PHE A 69 -1.179 4.796 -9.794 1.00 0.00 C ATOM 789 O PHE A 69 -0.921 6.005 -9.849 1.00 0.00 O ATOM 790 CB PHE A 69 0.224 3.858 -7.902 1.00 0.00 C ATOM 791 CG PHE A 69 1.047 2.682 -7.368 1.00 0.00 C ATOM 792 CD1 PHE A 69 2.411 2.589 -7.633 1.00 0.00 C ATOM 793 CD2 PHE A 69 0.456 1.670 -6.613 1.00 0.00 C ATOM 794 CE1 PHE A 69 3.151 1.531 -7.163 1.00 0.00 C ATOM 795 CE2 PHE A 69 1.202 0.608 -6.142 1.00 0.00 C ATOM 796 CZ PHE A 69 2.548 0.537 -6.420 1.00 0.00 C ATOM 0 H PHE A 69 1.376 5.037 -10.251 1.00 0.00 H new ATOM 0 HA PHE A 69 -0.439 2.778 -9.638 1.00 0.00 H new ATOM 0 HB2 PHE A 69 0.761 4.784 -7.697 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -0.716 3.907 -7.352 1.00 0.00 H new ATOM 0 HD1 PHE A 69 2.894 3.359 -8.216 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -0.600 1.717 -6.393 1.00 0.00 H new ATOM 0 HE1 PHE A 69 4.208 1.477 -7.376 1.00 0.00 H new ATOM 0 HE2 PHE A 69 0.730 -0.166 -5.556 1.00 0.00 H new ATOM 0 HZ PHE A 69 3.132 -0.296 -6.057 1.00 0.00 H new ATOM 806 N PHE A 70 -2.383 4.281 -10.109 1.00 0.00 N ATOM 807 CA PHE A 70 -3.534 5.100 -10.533 1.00 0.00 C ATOM 808 C PHE A 70 -4.760 4.820 -9.638 1.00 0.00 C ATOM 809 O PHE A 70 -5.200 3.684 -9.512 1.00 0.00 O ATOM 810 CB PHE A 70 -3.874 4.830 -12.028 1.00 0.00 C ATOM 811 CG PHE A 70 -2.785 5.252 -13.028 1.00 0.00 C ATOM 812 CD1 PHE A 70 -1.597 4.531 -13.145 1.00 0.00 C ATOM 813 CD2 PHE A 70 -2.952 6.360 -13.858 1.00 0.00 C ATOM 814 CE1 PHE A 70 -0.621 4.901 -14.047 1.00 0.00 C ATOM 815 CE2 PHE A 70 -1.973 6.729 -14.762 1.00 0.00 C ATOM 816 CZ PHE A 70 -0.808 5.998 -14.854 1.00 0.00 C ATOM 0 H PHE A 70 -2.585 3.282 -10.076 1.00 0.00 H new ATOM 0 HA PHE A 70 -3.266 6.151 -10.426 1.00 0.00 H new ATOM 0 HB2 PHE A 70 -4.069 3.765 -12.154 1.00 0.00 H new ATOM 0 HB3 PHE A 70 -4.797 5.355 -12.276 1.00 0.00 H new ATOM 0 HD1 PHE A 70 -1.438 3.666 -12.517 1.00 0.00 H new ATOM 0 HD2 PHE A 70 -3.861 6.940 -13.794 1.00 0.00 H new ATOM 0 HE1 PHE A 70 0.292 4.328 -14.119 1.00 0.00 H new ATOM 0 HE2 PHE A 70 -2.121 7.590 -15.396 1.00 0.00 H new ATOM 0 HZ PHE A 70 -0.043 6.287 -15.559 1.00 0.00 H new ATOM 826 N PHE A 71 -5.280 5.877 -9.010 1.00 0.00 N ATOM 827 CA PHE A 71 -6.545 5.833 -8.248 1.00 0.00 C ATOM 828 C PHE A 71 -7.662 6.384 -9.149 1.00 0.00 C ATOM 829 O PHE A 71 -7.729 7.592 -9.379 1.00 0.00 O ATOM 830 CB PHE A 71 -6.414 6.639 -6.924 1.00 0.00 C ATOM 831 CG PHE A 71 -7.730 6.907 -6.187 1.00 0.00 C ATOM 832 CD1 PHE A 71 -8.535 5.859 -5.739 1.00 0.00 C ATOM 833 CD2 PHE A 71 -8.169 8.218 -5.965 1.00 0.00 C ATOM 834 CE1 PHE A 71 -9.729 6.114 -5.090 1.00 0.00 C ATOM 835 CE2 PHE A 71 -9.361 8.466 -5.317 1.00 0.00 C ATOM 836 CZ PHE A 71 -10.142 7.416 -4.881 1.00 0.00 C ATOM 0 H PHE A 71 -4.838 6.796 -9.012 1.00 0.00 H new ATOM 0 HA PHE A 71 -6.787 4.809 -7.965 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -5.745 6.099 -6.254 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -5.940 7.595 -7.145 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -8.222 4.838 -5.901 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -7.566 9.046 -6.306 1.00 0.00 H new ATOM 0 HE1 PHE A 71 -10.341 5.293 -4.745 1.00 0.00 H new ATOM 0 HE2 PHE A 71 -9.683 9.483 -5.151 1.00 0.00 H new ATOM 0 HZ PHE A 71 -11.077 7.612 -4.376 1.00 0.00 H new ATOM 846 N ASP A 72 -8.537 5.484 -9.645 1.00 0.00 N ATOM 847 CA ASP A 72 -9.568 5.796 -10.670 1.00 0.00 C ATOM 848 C ASP A 72 -8.948 6.496 -11.911 1.00 0.00 C ATOM 849 O ASP A 72 -9.436 7.521 -12.394 1.00 0.00 O ATOM 850 CB ASP A 72 -10.738 6.615 -10.037 1.00 0.00 C ATOM 851 CG ASP A 72 -11.979 6.711 -10.949 1.00 0.00 C ATOM 852 OD1 ASP A 72 -12.657 5.677 -11.147 1.00 0.00 O ATOM 853 OD2 ASP A 72 -12.296 7.807 -11.455 1.00 0.00 O ATOM 0 H ASP A 72 -8.552 4.509 -9.345 1.00 0.00 H new ATOM 0 HA ASP A 72 -9.989 4.858 -11.033 1.00 0.00 H new ATOM 0 HB2 ASP A 72 -11.025 6.154 -9.092 1.00 0.00 H new ATOM 0 HB3 ASP A 72 -10.386 7.621 -9.807 1.00 0.00 H new ATOM 858 N GLY A 73 -7.820 5.934 -12.387 1.00 0.00 N ATOM 859 CA GLY A 73 -7.116 6.446 -13.572 1.00 0.00 C ATOM 860 C GLY A 73 -6.300 7.716 -13.309 1.00 0.00 C ATOM 861 O GLY A 73 -5.675 8.257 -14.229 1.00 0.00 O ATOM 0 H GLY A 73 -7.377 5.119 -11.963 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -6.450 5.670 -13.950 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -7.845 6.650 -14.356 1.00 0.00 H new ATOM 865 N THR A 74 -6.304 8.191 -12.053 1.00 0.00 N ATOM 866 CA THR A 74 -5.563 9.389 -11.637 1.00 0.00 C ATOM 867 C THR A 74 -4.126 8.992 -11.258 1.00 0.00 C ATOM 868 O THR A 74 -3.926 8.254 -10.288 1.00 0.00 O ATOM 869 CB THR A 74 -6.266 10.093 -10.426 1.00 0.00 C ATOM 870 OG1 THR A 74 -7.635 10.390 -10.764 1.00 0.00 O ATOM 871 CG2 THR A 74 -5.542 11.386 -9.994 1.00 0.00 C ATOM 0 H THR A 74 -6.825 7.751 -11.295 1.00 0.00 H new ATOM 0 HA THR A 74 -5.542 10.094 -12.468 1.00 0.00 H new ATOM 0 HB THR A 74 -6.228 9.404 -9.583 1.00 0.00 H new ATOM 0 HG1 THR A 74 -8.211 9.651 -10.476 1.00 0.00 H new ATOM 0 HG21 THR A 74 -6.069 11.834 -9.152 1.00 0.00 H new ATOM 0 HG22 THR A 74 -4.520 11.149 -9.698 1.00 0.00 H new ATOM 0 HG23 THR A 74 -5.525 12.089 -10.827 1.00 0.00 H new ATOM 879 N LYS A 75 -3.149 9.455 -12.062 1.00 0.00 N ATOM 880 CA LYS A 75 -1.717 9.269 -11.778 1.00 0.00 C ATOM 881 C LYS A 75 -1.375 9.907 -10.418 1.00 0.00 C ATOM 882 O LYS A 75 -1.521 11.119 -10.233 1.00 0.00 O ATOM 883 CB LYS A 75 -0.820 9.862 -12.904 1.00 0.00 C ATOM 884 CG LYS A 75 0.709 9.717 -12.659 1.00 0.00 C ATOM 885 CD LYS A 75 1.172 8.240 -12.556 1.00 0.00 C ATOM 886 CE LYS A 75 2.682 8.103 -12.278 1.00 0.00 C ATOM 887 NZ LYS A 75 3.067 8.628 -10.939 1.00 0.00 N ATOM 0 H LYS A 75 -3.332 9.967 -12.925 1.00 0.00 H new ATOM 0 HA LYS A 75 -1.514 8.199 -11.739 1.00 0.00 H new ATOM 0 HB2 LYS A 75 -1.071 9.374 -13.846 1.00 0.00 H new ATOM 0 HB3 LYS A 75 -1.057 10.920 -13.020 1.00 0.00 H new ATOM 0 HG2 LYS A 75 1.249 10.205 -13.471 1.00 0.00 H new ATOM 0 HG3 LYS A 75 0.975 10.240 -11.740 1.00 0.00 H new ATOM 0 HD2 LYS A 75 0.615 7.744 -11.761 1.00 0.00 H new ATOM 0 HD3 LYS A 75 0.930 7.723 -13.485 1.00 0.00 H new ATOM 0 HE2 LYS A 75 2.967 7.053 -12.348 1.00 0.00 H new ATOM 0 HE3 LYS A 75 3.239 8.637 -13.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 3.835 8.047 -10.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 3.390 9.612 -11.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 2.245 8.592 -10.303 1.00 0.00 H new ATOM 901 N LEU A 76 -0.977 9.057 -9.473 1.00 0.00 N ATOM 902 CA LEU A 76 -0.598 9.456 -8.115 1.00 0.00 C ATOM 903 C LEU A 76 0.907 9.793 -8.096 1.00 0.00 C ATOM 904 O LEU A 76 1.719 8.990 -8.560 1.00 0.00 O ATOM 905 CB LEU A 76 -0.932 8.289 -7.156 1.00 0.00 C ATOM 906 CG LEU A 76 -2.391 7.751 -7.243 1.00 0.00 C ATOM 907 CD1 LEU A 76 -2.619 6.579 -6.266 1.00 0.00 C ATOM 908 CD2 LEU A 76 -3.406 8.898 -7.036 1.00 0.00 C ATOM 0 H LEU A 76 -0.907 8.052 -9.631 1.00 0.00 H new ATOM 0 HA LEU A 76 -1.147 10.341 -7.793 1.00 0.00 H new ATOM 0 HB2 LEU A 76 -0.246 7.466 -7.359 1.00 0.00 H new ATOM 0 HB3 LEU A 76 -0.743 8.616 -6.133 1.00 0.00 H new ATOM 0 HG LEU A 76 -2.552 7.352 -8.245 1.00 0.00 H new ATOM 0 HD11 LEU A 76 -3.647 6.228 -6.353 1.00 0.00 H new ATOM 0 HD12 LEU A 76 -1.936 5.765 -6.508 1.00 0.00 H new ATOM 0 HD13 LEU A 76 -2.435 6.915 -5.245 1.00 0.00 H new ATOM 0 HD21 LEU A 76 -4.420 8.503 -7.100 1.00 0.00 H new ATOM 0 HD22 LEU A 76 -3.253 9.347 -6.054 1.00 0.00 H new ATOM 0 HD23 LEU A 76 -3.262 9.655 -7.807 1.00 0.00 H new ATOM 920 N SER A 77 1.265 10.979 -7.588 1.00 0.00 N ATOM 921 CA SER A 77 2.651 11.493 -7.603 1.00 0.00 C ATOM 922 C SER A 77 3.489 10.896 -6.443 1.00 0.00 C ATOM 923 O SER A 77 4.721 10.814 -6.533 1.00 0.00 O ATOM 924 CB SER A 77 2.610 13.037 -7.517 1.00 0.00 C ATOM 925 OG SER A 77 3.864 13.631 -7.814 1.00 0.00 O ATOM 0 H SER A 77 0.600 11.617 -7.151 1.00 0.00 H new ATOM 0 HA SER A 77 3.134 11.190 -8.532 1.00 0.00 H new ATOM 0 HB2 SER A 77 1.859 13.416 -8.210 1.00 0.00 H new ATOM 0 HB3 SER A 77 2.299 13.334 -6.515 1.00 0.00 H new ATOM 0 HG SER A 77 3.788 14.606 -7.748 1.00 0.00 H new ATOM 931 N GLY A 78 2.804 10.494 -5.367 1.00 0.00 N ATOM 932 CA GLY A 78 3.423 9.881 -4.190 1.00 0.00 C ATOM 933 C GLY A 78 3.060 10.605 -2.898 1.00 0.00 C ATOM 934 O GLY A 78 2.654 9.982 -1.913 1.00 0.00 O ATOM 0 H GLY A 78 1.791 10.587 -5.290 1.00 0.00 H new ATOM 0 HA2 GLY A 78 3.110 8.839 -4.120 1.00 0.00 H new ATOM 0 HA3 GLY A 78 4.506 9.881 -4.311 1.00 0.00 H new ATOM 938 N ARG A 79 3.182 11.940 -2.916 1.00 0.00 N ATOM 939 CA ARG A 79 3.109 12.790 -1.700 1.00 0.00 C ATOM 940 C ARG A 79 1.689 13.332 -1.448 1.00 0.00 C ATOM 941 O ARG A 79 1.496 14.215 -0.606 1.00 0.00 O ATOM 942 CB ARG A 79 4.182 13.916 -1.801 1.00 0.00 C ATOM 943 CG ARG A 79 5.607 13.370 -2.080 1.00 0.00 C ATOM 944 CD ARG A 79 6.689 14.460 -2.208 1.00 0.00 C ATOM 945 NE ARG A 79 7.939 13.905 -2.783 1.00 0.00 N ATOM 946 CZ ARG A 79 9.182 14.060 -2.297 1.00 0.00 C ATOM 947 NH1 ARG A 79 9.408 14.727 -1.168 1.00 0.00 N ATOM 948 NH2 ARG A 79 10.204 13.533 -2.955 1.00 0.00 N ATOM 0 H ARG A 79 3.335 12.471 -3.773 1.00 0.00 H new ATOM 0 HA ARG A 79 3.333 12.180 -0.825 1.00 0.00 H new ATOM 0 HB2 ARG A 79 3.902 14.608 -2.595 1.00 0.00 H new ATOM 0 HB3 ARG A 79 4.192 14.485 -0.872 1.00 0.00 H new ATOM 0 HG2 ARG A 79 5.887 12.689 -1.276 1.00 0.00 H new ATOM 0 HG3 ARG A 79 5.586 12.785 -3.000 1.00 0.00 H new ATOM 0 HD2 ARG A 79 6.322 15.269 -2.840 1.00 0.00 H new ATOM 0 HD3 ARG A 79 6.895 14.889 -1.228 1.00 0.00 H new ATOM 0 HE ARG A 79 7.845 13.350 -3.633 1.00 0.00 H new ATOM 0 HH11 ARG A 79 8.628 15.134 -0.651 1.00 0.00 H new ATOM 0 HH12 ARG A 79 10.361 14.831 -0.819 1.00 0.00 H new ATOM 0 HH21 ARG A 79 10.042 13.017 -3.820 1.00 0.00 H new ATOM 0 HH22 ARG A 79 11.153 13.643 -2.597 1.00 0.00 H new ATOM 962 N GLU A 80 0.701 12.795 -2.184 1.00 0.00 N ATOM 963 CA GLU A 80 -0.718 12.973 -1.867 1.00 0.00 C ATOM 964 C GLU A 80 -1.110 11.895 -0.859 1.00 0.00 C ATOM 965 O GLU A 80 -0.526 10.806 -0.820 1.00 0.00 O ATOM 966 CB GLU A 80 -1.647 12.899 -3.122 1.00 0.00 C ATOM 967 CG GLU A 80 -1.689 11.544 -3.858 1.00 0.00 C ATOM 968 CD GLU A 80 -0.381 11.165 -4.543 1.00 0.00 C ATOM 969 OE1 GLU A 80 0.251 12.052 -5.152 1.00 0.00 O ATOM 970 OE2 GLU A 80 0.030 9.998 -4.478 1.00 0.00 O ATOM 0 H GLU A 80 0.868 12.226 -3.014 1.00 0.00 H new ATOM 0 HA GLU A 80 -0.853 13.974 -1.456 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -2.661 13.153 -2.813 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -1.328 13.664 -3.830 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -1.952 10.763 -3.144 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -2.482 11.573 -4.605 1.00 0.00 H new ATOM 977 N LEU A 81 -2.070 12.235 -0.037 1.00 0.00 N ATOM 978 CA LEU A 81 -2.646 11.361 0.975 1.00 0.00 C ATOM 979 C LEU A 81 -3.998 10.849 0.445 1.00 0.00 C ATOM 980 O LEU A 81 -4.558 11.464 -0.465 1.00 0.00 O ATOM 981 CB LEU A 81 -2.834 12.204 2.270 1.00 0.00 C ATOM 982 CG LEU A 81 -1.621 13.106 2.675 1.00 0.00 C ATOM 983 CD1 LEU A 81 -1.933 13.978 3.900 1.00 0.00 C ATOM 984 CD2 LEU A 81 -0.351 12.275 2.904 1.00 0.00 C ATOM 0 H LEU A 81 -2.494 13.163 -0.048 1.00 0.00 H new ATOM 0 HA LEU A 81 -2.008 10.505 1.194 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -3.710 12.840 2.143 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -3.050 11.525 3.095 1.00 0.00 H new ATOM 0 HG LEU A 81 -1.437 13.777 1.836 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -1.063 14.587 4.144 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -2.780 14.628 3.678 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -2.179 13.339 4.748 1.00 0.00 H new ATOM 0 HD21 LEU A 81 0.470 12.935 3.184 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -0.526 11.555 3.704 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -0.094 11.744 1.988 1.00 0.00 H new ATOM 996 N PRO A 82 -4.558 9.731 0.982 1.00 0.00 N ATOM 997 CA PRO A 82 -5.936 9.318 0.639 1.00 0.00 C ATOM 998 C PRO A 82 -6.987 10.316 1.179 1.00 0.00 C ATOM 999 O PRO A 82 -8.114 10.363 0.690 1.00 0.00 O ATOM 1000 CB PRO A 82 -6.062 7.915 1.264 1.00 0.00 C ATOM 1001 CG PRO A 82 -5.036 7.868 2.343 1.00 0.00 C ATOM 1002 CD PRO A 82 -3.905 8.773 1.911 1.00 0.00 C ATOM 0 HA PRO A 82 -6.122 9.303 -0.435 1.00 0.00 H new ATOM 0 HB2 PRO A 82 -7.062 7.752 1.666 1.00 0.00 H new ATOM 0 HB3 PRO A 82 -5.887 7.137 0.521 1.00 0.00 H new ATOM 0 HG2 PRO A 82 -5.457 8.202 3.291 1.00 0.00 H new ATOM 0 HG3 PRO A 82 -4.680 6.849 2.493 1.00 0.00 H new ATOM 0 HD2 PRO A 82 -3.454 9.284 2.761 1.00 0.00 H new ATOM 0 HD3 PRO A 82 -3.111 8.214 1.417 1.00 0.00 H new ATOM 1010 N ALA A 83 -6.581 11.117 2.182 1.00 0.00 N ATOM 1011 CA ALA A 83 -7.355 12.279 2.657 1.00 0.00 C ATOM 1012 C ALA A 83 -7.489 13.337 1.537 1.00 0.00 C ATOM 1013 O ALA A 83 -8.549 13.945 1.362 1.00 0.00 O ATOM 1014 CB ALA A 83 -6.681 12.884 3.897 1.00 0.00 C ATOM 0 H ALA A 83 -5.706 10.976 2.686 1.00 0.00 H new ATOM 0 HA ALA A 83 -8.357 11.948 2.930 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -7.258 13.742 4.243 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -6.635 12.135 4.688 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -5.671 13.205 3.642 1.00 0.00 H new ATOM 1020 N ASP A 84 -6.393 13.512 0.771 1.00 0.00 N ATOM 1021 CA ASP A 84 -6.309 14.478 -0.345 1.00 0.00 C ATOM 1022 C ASP A 84 -7.084 13.962 -1.572 1.00 0.00 C ATOM 1023 O ASP A 84 -7.834 14.710 -2.215 1.00 0.00 O ATOM 1024 CB ASP A 84 -4.818 14.717 -0.710 1.00 0.00 C ATOM 1025 CG ASP A 84 -4.620 15.744 -1.841 1.00 0.00 C ATOM 1026 OD1 ASP A 84 -4.659 16.962 -1.562 1.00 0.00 O ATOM 1027 OD2 ASP A 84 -4.430 15.343 -3.009 1.00 0.00 O ATOM 0 H ASP A 84 -5.533 12.982 0.911 1.00 0.00 H new ATOM 0 HA ASP A 84 -6.760 15.420 -0.033 1.00 0.00 H new ATOM 0 HB2 ASP A 84 -4.285 15.058 0.177 1.00 0.00 H new ATOM 0 HB3 ASP A 84 -4.368 13.770 -1.007 1.00 0.00 H new ATOM 1032 N LEU A 85 -6.873 12.675 -1.887 1.00 0.00 N ATOM 1033 CA LEU A 85 -7.516 11.987 -3.022 1.00 0.00 C ATOM 1034 C LEU A 85 -9.027 11.788 -2.819 1.00 0.00 C ATOM 1035 O LEU A 85 -9.759 11.663 -3.799 1.00 0.00 O ATOM 1036 CB LEU A 85 -6.838 10.612 -3.234 1.00 0.00 C ATOM 1037 CG LEU A 85 -5.340 10.658 -3.656 1.00 0.00 C ATOM 1038 CD1 LEU A 85 -4.734 9.253 -3.687 1.00 0.00 C ATOM 1039 CD2 LEU A 85 -5.154 11.376 -5.013 1.00 0.00 C ATOM 0 H LEU A 85 -6.244 12.074 -1.355 1.00 0.00 H new ATOM 0 HA LEU A 85 -7.391 12.620 -3.900 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -6.919 10.041 -2.309 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -7.395 10.066 -3.996 1.00 0.00 H new ATOM 0 HG LEU A 85 -4.805 11.238 -2.904 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -3.687 9.315 -3.985 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -4.803 8.805 -2.696 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -5.279 8.637 -4.403 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -4.096 11.389 -5.276 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -5.713 10.846 -5.784 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -5.522 12.399 -4.937 1.00 0.00 H new ATOM 1051 N GLY A 86 -9.482 11.773 -1.552 1.00 0.00 N ATOM 1052 CA GLY A 86 -10.859 11.395 -1.237 1.00 0.00 C ATOM 1053 C GLY A 86 -11.056 9.898 -1.441 1.00 0.00 C ATOM 1054 O GLY A 86 -11.805 9.466 -2.324 1.00 0.00 O ATOM 0 H GLY A 86 -8.915 12.018 -0.740 1.00 0.00 H new ATOM 0 HA2 GLY A 86 -11.090 11.662 -0.206 1.00 0.00 H new ATOM 0 HA3 GLY A 86 -11.550 11.950 -1.872 1.00 0.00 H new ATOM 1058 N MET A 87 -10.342 9.118 -0.621 1.00 0.00 N ATOM 1059 CA MET A 87 -10.273 7.654 -0.721 1.00 0.00 C ATOM 1060 C MET A 87 -10.595 7.047 0.662 1.00 0.00 C ATOM 1061 O MET A 87 -10.357 7.692 1.694 1.00 0.00 O ATOM 1062 CB MET A 87 -8.858 7.235 -1.236 1.00 0.00 C ATOM 1063 CG MET A 87 -8.705 5.744 -1.582 1.00 0.00 C ATOM 1064 SD MET A 87 -7.314 5.377 -2.681 1.00 0.00 S ATOM 1065 CE MET A 87 -5.919 6.043 -1.787 1.00 0.00 C ATOM 0 H MET A 87 -9.785 9.494 0.146 1.00 0.00 H new ATOM 0 HA MET A 87 -11.005 7.276 -1.435 1.00 0.00 H new ATOM 0 HB2 MET A 87 -8.622 7.824 -2.122 1.00 0.00 H new ATOM 0 HB3 MET A 87 -8.121 7.493 -0.476 1.00 0.00 H new ATOM 0 HG2 MET A 87 -8.583 5.179 -0.658 1.00 0.00 H new ATOM 0 HG3 MET A 87 -9.625 5.395 -2.050 1.00 0.00 H new ATOM 0 HE1 MET A 87 -5.007 5.878 -2.361 1.00 0.00 H new ATOM 0 HE2 MET A 87 -6.063 7.112 -1.633 1.00 0.00 H new ATOM 0 HE3 MET A 87 -5.835 5.545 -0.821 1.00 0.00 H new ATOM 1075 N GLU A 88 -11.106 5.805 0.672 1.00 0.00 N ATOM 1076 CA GLU A 88 -11.659 5.158 1.880 1.00 0.00 C ATOM 1077 C GLU A 88 -11.440 3.630 1.781 1.00 0.00 C ATOM 1078 O GLU A 88 -11.102 3.127 0.705 1.00 0.00 O ATOM 1079 CB GLU A 88 -13.173 5.517 2.013 1.00 0.00 C ATOM 1080 CG GLU A 88 -13.802 5.205 3.384 1.00 0.00 C ATOM 1081 CD GLU A 88 -15.301 5.541 3.456 1.00 0.00 C ATOM 1082 OE1 GLU A 88 -15.650 6.731 3.625 1.00 0.00 O ATOM 1083 OE2 GLU A 88 -16.141 4.620 3.330 1.00 0.00 O ATOM 0 H GLU A 88 -11.149 5.216 -0.160 1.00 0.00 H new ATOM 0 HA GLU A 88 -11.150 5.517 2.774 1.00 0.00 H new ATOM 0 HB2 GLU A 88 -13.297 6.580 1.807 1.00 0.00 H new ATOM 0 HB3 GLU A 88 -13.727 4.977 1.245 1.00 0.00 H new ATOM 0 HG2 GLU A 88 -13.663 4.147 3.608 1.00 0.00 H new ATOM 0 HG3 GLU A 88 -13.273 5.766 4.155 1.00 0.00 H new ATOM 1090 N SER A 89 -11.638 2.903 2.902 1.00 0.00 N ATOM 1091 CA SER A 89 -11.459 1.436 2.965 1.00 0.00 C ATOM 1092 C SER A 89 -12.326 0.717 1.903 1.00 0.00 C ATOM 1093 O SER A 89 -13.556 0.842 1.910 1.00 0.00 O ATOM 1094 CB SER A 89 -11.823 0.926 4.378 1.00 0.00 C ATOM 1095 OG SER A 89 -11.033 1.558 5.368 1.00 0.00 O ATOM 0 H SER A 89 -11.926 3.317 3.789 1.00 0.00 H new ATOM 0 HA SER A 89 -10.414 1.211 2.753 1.00 0.00 H new ATOM 0 HB2 SER A 89 -12.878 1.115 4.575 1.00 0.00 H new ATOM 0 HB3 SER A 89 -11.678 -0.153 4.427 1.00 0.00 H new ATOM 0 HG SER A 89 -11.284 1.219 6.253 1.00 0.00 H new ATOM 1101 N GLY A 90 -11.663 0.009 0.969 1.00 0.00 N ATOM 1102 CA GLY A 90 -12.338 -0.773 -0.070 1.00 0.00 C ATOM 1103 C GLY A 90 -11.973 -0.338 -1.481 1.00 0.00 C ATOM 1104 O GLY A 90 -12.171 -1.104 -2.431 1.00 0.00 O ATOM 0 H GLY A 90 -10.645 -0.033 0.918 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -12.085 -1.826 0.055 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -13.416 -0.686 0.062 1.00 0.00 H new ATOM 1108 N ASP A 91 -11.489 0.916 -1.631 1.00 0.00 N ATOM 1109 CA ASP A 91 -11.067 1.469 -2.942 1.00 0.00 C ATOM 1110 C ASP A 91 -9.957 0.640 -3.614 1.00 0.00 C ATOM 1111 O ASP A 91 -9.318 -0.219 -2.981 1.00 0.00 O ATOM 1112 CB ASP A 91 -10.642 2.955 -2.810 1.00 0.00 C ATOM 1113 CG ASP A 91 -11.838 3.926 -2.729 1.00 0.00 C ATOM 1114 OD1 ASP A 91 -12.347 4.347 -3.789 1.00 0.00 O ATOM 1115 OD2 ASP A 91 -12.280 4.269 -1.619 1.00 0.00 O ATOM 0 H ASP A 91 -11.380 1.569 -0.855 1.00 0.00 H new ATOM 0 HA ASP A 91 -11.938 1.411 -3.594 1.00 0.00 H new ATOM 0 HB2 ASP A 91 -10.027 3.072 -1.918 1.00 0.00 H new ATOM 0 HB3 ASP A 91 -10.020 3.225 -3.664 1.00 0.00 H new ATOM 1120 N LEU A 92 -9.694 0.960 -4.895 1.00 0.00 N ATOM 1121 CA LEU A 92 -8.897 0.123 -5.788 1.00 0.00 C ATOM 1122 C LEU A 92 -7.879 1.010 -6.527 1.00 0.00 C ATOM 1123 O LEU A 92 -8.240 1.863 -7.344 1.00 0.00 O ATOM 1124 CB LEU A 92 -9.797 -0.656 -6.789 1.00 0.00 C ATOM 1125 CG LEU A 92 -9.052 -1.612 -7.778 1.00 0.00 C ATOM 1126 CD1 LEU A 92 -8.098 -2.578 -7.038 1.00 0.00 C ATOM 1127 CD2 LEU A 92 -10.051 -2.383 -8.670 1.00 0.00 C ATOM 0 H LEU A 92 -10.035 1.815 -5.335 1.00 0.00 H new ATOM 0 HA LEU A 92 -8.364 -0.623 -5.198 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -10.516 -1.244 -6.219 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -10.367 0.067 -7.373 1.00 0.00 H new ATOM 0 HG LEU A 92 -8.437 -0.989 -8.427 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -7.601 -3.224 -7.762 1.00 0.00 H new ATOM 0 HD12 LEU A 92 -7.350 -2.003 -6.491 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -8.669 -3.189 -6.339 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -9.503 -3.039 -9.347 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -10.713 -2.980 -8.043 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -10.642 -1.675 -9.251 1.00 0.00 H new ATOM 1139 N ILE A 93 -6.617 0.818 -6.167 1.00 0.00 N ATOM 1140 CA ILE A 93 -5.469 1.483 -6.795 1.00 0.00 C ATOM 1141 C ILE A 93 -4.896 0.548 -7.873 1.00 0.00 C ATOM 1142 O ILE A 93 -4.993 -0.682 -7.751 1.00 0.00 O ATOM 1143 CB ILE A 93 -4.401 1.862 -5.707 1.00 0.00 C ATOM 1144 CG1 ILE A 93 -5.084 2.719 -4.587 1.00 0.00 C ATOM 1145 CG2 ILE A 93 -3.182 2.605 -6.323 1.00 0.00 C ATOM 1146 CD1 ILE A 93 -4.231 2.965 -3.369 1.00 0.00 C ATOM 0 H ILE A 93 -6.351 0.183 -5.415 1.00 0.00 H new ATOM 0 HA ILE A 93 -5.776 2.414 -7.271 1.00 0.00 H new ATOM 0 HB ILE A 93 -4.012 0.943 -5.268 1.00 0.00 H new ATOM 0 HG12 ILE A 93 -5.373 3.681 -5.011 1.00 0.00 H new ATOM 0 HG13 ILE A 93 -6.001 2.219 -4.276 1.00 0.00 H new ATOM 0 HG21 ILE A 93 -2.468 2.848 -5.536 1.00 0.00 H new ATOM 0 HG22 ILE A 93 -2.702 1.965 -7.063 1.00 0.00 H new ATOM 0 HG23 ILE A 93 -3.520 3.524 -6.803 1.00 0.00 H new ATOM 0 HD11 ILE A 93 -4.788 3.566 -2.650 1.00 0.00 H new ATOM 0 HD12 ILE A 93 -3.963 2.011 -2.914 1.00 0.00 H new ATOM 0 HD13 ILE A 93 -3.325 3.496 -3.661 1.00 0.00 H new ATOM 1158 N GLU A 94 -4.304 1.123 -8.926 1.00 0.00 N ATOM 1159 CA GLU A 94 -3.866 0.393 -10.123 1.00 0.00 C ATOM 1160 C GLU A 94 -2.343 0.365 -10.148 1.00 0.00 C ATOM 1161 O GLU A 94 -1.696 1.117 -9.416 1.00 0.00 O ATOM 1162 CB GLU A 94 -4.406 1.100 -11.391 1.00 0.00 C ATOM 1163 CG GLU A 94 -5.941 1.119 -11.495 1.00 0.00 C ATOM 1164 CD GLU A 94 -6.469 2.049 -12.597 1.00 0.00 C ATOM 1165 OE1 GLU A 94 -6.353 1.701 -13.790 1.00 0.00 O ATOM 1166 OE2 GLU A 94 -7.000 3.130 -12.277 1.00 0.00 O ATOM 0 H GLU A 94 -4.112 2.124 -8.972 1.00 0.00 H new ATOM 0 HA GLU A 94 -4.251 -0.627 -10.101 1.00 0.00 H new ATOM 0 HB2 GLU A 94 -4.039 2.126 -11.406 1.00 0.00 H new ATOM 0 HB3 GLU A 94 -3.999 0.603 -12.272 1.00 0.00 H new ATOM 0 HG2 GLU A 94 -6.297 0.106 -11.684 1.00 0.00 H new ATOM 0 HG3 GLU A 94 -6.358 1.430 -10.537 1.00 0.00 H new ATOM 1173 N VAL A 95 -1.781 -0.509 -10.986 1.00 0.00 N ATOM 1174 CA VAL A 95 -0.333 -0.672 -11.151 1.00 0.00 C ATOM 1175 C VAL A 95 -0.022 -0.875 -12.639 1.00 0.00 C ATOM 1176 O VAL A 95 -0.366 -1.907 -13.235 1.00 0.00 O ATOM 1177 CB VAL A 95 0.230 -1.856 -10.275 1.00 0.00 C ATOM 1178 CG1 VAL A 95 1.680 -2.234 -10.654 1.00 0.00 C ATOM 1179 CG2 VAL A 95 0.126 -1.513 -8.774 1.00 0.00 C ATOM 0 H VAL A 95 -2.327 -1.134 -11.579 1.00 0.00 H new ATOM 0 HA VAL A 95 0.167 0.230 -10.798 1.00 0.00 H new ATOM 0 HB VAL A 95 -0.387 -2.731 -10.481 1.00 0.00 H new ATOM 0 HG11 VAL A 95 2.019 -3.054 -10.021 1.00 0.00 H new ATOM 0 HG12 VAL A 95 1.714 -2.544 -11.699 1.00 0.00 H new ATOM 0 HG13 VAL A 95 2.330 -1.371 -10.510 1.00 0.00 H new ATOM 0 HG21 VAL A 95 0.519 -2.341 -8.184 1.00 0.00 H new ATOM 0 HG22 VAL A 95 0.704 -0.612 -8.566 1.00 0.00 H new ATOM 0 HG23 VAL A 95 -0.918 -1.343 -8.511 1.00 0.00 H new ATOM 1189 N TRP A 96 0.599 0.150 -13.233 1.00 0.00 N ATOM 1190 CA TRP A 96 0.957 0.195 -14.652 1.00 0.00 C ATOM 1191 C TRP A 96 2.486 0.333 -14.771 1.00 0.00 C ATOM 1192 O TRP A 96 3.037 1.421 -14.573 1.00 0.00 O ATOM 1193 CB TRP A 96 0.224 1.382 -15.332 1.00 0.00 C ATOM 1194 CG TRP A 96 -1.286 1.230 -15.391 1.00 0.00 C ATOM 1195 CD1 TRP A 96 -2.187 1.461 -14.384 1.00 0.00 C ATOM 1196 CD2 TRP A 96 -2.064 0.807 -16.520 1.00 0.00 C ATOM 1197 NE1 TRP A 96 -3.460 1.234 -14.827 1.00 0.00 N ATOM 1198 CE2 TRP A 96 -3.414 0.828 -16.131 1.00 0.00 C ATOM 1199 CE3 TRP A 96 -1.745 0.418 -17.823 1.00 0.00 C ATOM 1200 CZ2 TRP A 96 -4.445 0.475 -16.996 1.00 0.00 C ATOM 1201 CZ3 TRP A 96 -2.767 0.067 -18.684 1.00 0.00 C ATOM 1202 CH2 TRP A 96 -4.105 0.100 -18.268 1.00 0.00 C ATOM 0 H TRP A 96 0.873 0.992 -12.726 1.00 0.00 H new ATOM 0 HA TRP A 96 0.650 -0.721 -15.157 1.00 0.00 H new ATOM 0 HB2 TRP A 96 0.465 2.299 -14.794 1.00 0.00 H new ATOM 0 HB3 TRP A 96 0.606 1.497 -16.346 1.00 0.00 H new ATOM 0 HD1 TRP A 96 -1.928 1.777 -13.384 1.00 0.00 H new ATOM 0 HE1 TRP A 96 -4.309 1.349 -14.273 1.00 0.00 H new ATOM 0 HE3 TRP A 96 -0.717 0.392 -18.152 1.00 0.00 H new ATOM 0 HZ2 TRP A 96 -5.476 0.496 -16.676 1.00 0.00 H new ATOM 0 HZ3 TRP A 96 -2.531 -0.237 -19.693 1.00 0.00 H new ATOM 0 HH2 TRP A 96 -4.883 -0.176 -18.964 1.00 0.00 H new