USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 400 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 11 TYR OH : rot 180:sc= 0.522 USER MOD Set 1.2: A 38 LYS NZ :NH3+ -129:sc= -0.614! (180deg=-4.22!) USER MOD Single : A 9 THR OG1 : rot 27:sc= 0.0146 USER MOD Single : A 10 SER OG : rot 145:sc= 0.675 USER MOD Single : A 12 MET CE :methyl -173:sc= -5.37! (180deg=-5.55!) USER MOD Single : A 13 THR OG1 : rot 148:sc= 0.495 USER MOD Single : A 14 CYS SG : rot -60:sc= 0.966 USER MOD Single : A 15 SER OG : rot 30:sc= 0.0842 USER MOD Single : A 17 TYR OH : rot -173:sc= -0.887 USER MOD Single : A 18 GLN : amide:sc= -0.307 X(o=-0.31,f=-0.31) USER MOD Single : A 19 LYS NZ :NH3+ -158:sc= -0.399 (180deg=-1.05) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.08) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.0976 K(o=-0.098,f=-3!) USER MOD Single : A 39 GLN : amide:sc= -0.0247 X(o=-0.025,f=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot -56:sc= 0.211 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 58 HIS : no HD1:sc=-0.000605 K(o=-0.00061,f=-0.61) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 76 N THR A 9 4.362 -2.027 7.605 1.00 0.00 N ATOM 77 CA THR A 9 3.388 -2.924 6.997 1.00 0.00 C ATOM 78 C THR A 9 3.760 -3.244 5.554 1.00 0.00 C ATOM 79 O THR A 9 4.033 -2.344 4.759 1.00 0.00 O ATOM 80 CB THR A 9 1.972 -2.318 7.027 1.00 0.00 C ATOM 81 OG1 THR A 9 1.535 -2.161 8.382 1.00 0.00 O ATOM 82 CG2 THR A 9 0.990 -3.200 6.271 1.00 0.00 C ATOM 0 HA THR A 9 3.396 -3.843 7.583 1.00 0.00 H new ATOM 0 HB THR A 9 2.008 -1.343 6.542 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.314 -2.060 8.967 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.003 -2.752 6.306 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.310 -3.294 5.233 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.959 -4.187 6.732 1.00 0.00 H new ATOM 90 N SER A 10 3.770 -4.531 5.222 1.00 0.00 N ATOM 91 CA SER A 10 4.113 -4.970 3.874 1.00 0.00 C ATOM 92 C SER A 10 2.856 -5.195 3.040 1.00 0.00 C ATOM 93 O SER A 10 1.915 -5.856 3.481 1.00 0.00 O ATOM 94 CB SER A 10 4.940 -6.256 3.929 1.00 0.00 C ATOM 95 OG SER A 10 4.163 -7.341 4.406 1.00 0.00 O ATOM 0 H SER A 10 3.545 -5.288 5.868 1.00 0.00 H new ATOM 0 HA SER A 10 4.705 -4.186 3.402 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.324 -6.488 2.936 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.803 -6.110 4.578 1.00 0.00 H new ATOM 0 HG SER A 10 4.440 -8.165 3.954 1.00 0.00 H new ATOM 101 N TYR A 11 2.847 -4.641 1.833 1.00 0.00 N ATOM 102 CA TYR A 11 1.706 -4.779 0.937 1.00 0.00 C ATOM 103 C TYR A 11 2.082 -5.579 -0.306 1.00 0.00 C ATOM 104 O TYR A 11 3.251 -5.896 -0.523 1.00 0.00 O ATOM 105 CB TYR A 11 1.181 -3.401 0.530 1.00 0.00 C ATOM 106 CG TYR A 11 0.629 -2.597 1.686 1.00 0.00 C ATOM 107 CD1 TYR A 11 1.462 -2.137 2.698 1.00 0.00 C ATOM 108 CD2 TYR A 11 -0.725 -2.297 1.764 1.00 0.00 C ATOM 109 CE1 TYR A 11 0.961 -1.404 3.757 1.00 0.00 C ATOM 110 CE2 TYR A 11 -1.234 -1.563 2.818 1.00 0.00 C ATOM 111 CZ TYR A 11 -0.387 -1.119 3.812 1.00 0.00 C ATOM 112 OH TYR A 11 -0.890 -0.388 4.864 1.00 0.00 O ATOM 0 H TYR A 11 3.618 -4.092 1.453 1.00 0.00 H new ATOM 0 HA TYR A 11 0.922 -5.317 1.470 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.988 -2.839 0.060 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.400 -3.526 -0.220 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.519 -2.356 2.656 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.391 -2.643 0.988 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.622 -1.056 4.537 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -2.289 -1.338 2.863 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.857 -0.275 4.751 1.00 0.00 H new ATOM 122 N MET A 12 1.081 -5.902 -1.120 1.00 0.00 N ATOM 123 CA MET A 12 1.307 -6.664 -2.342 1.00 0.00 C ATOM 124 C MET A 12 1.029 -5.809 -3.575 1.00 0.00 C ATOM 125 O MET A 12 -0.040 -5.211 -3.701 1.00 0.00 O ATOM 126 CB MET A 12 0.420 -7.911 -2.362 1.00 0.00 C ATOM 127 CG MET A 12 0.513 -8.702 -3.657 1.00 0.00 C ATOM 128 SD MET A 12 1.865 -9.894 -3.647 1.00 0.00 S ATOM 129 CE MET A 12 2.264 -9.968 -5.391 1.00 0.00 C ATOM 0 H MET A 12 0.107 -5.648 -0.955 1.00 0.00 H new ATOM 0 HA MET A 12 2.353 -6.970 -2.362 1.00 0.00 H new ATOM 0 HB2 MET A 12 0.698 -8.558 -1.530 1.00 0.00 H new ATOM 0 HB3 MET A 12 -0.616 -7.613 -2.202 1.00 0.00 H new ATOM 0 HG2 MET A 12 -0.427 -9.227 -3.826 1.00 0.00 H new ATOM 0 HG3 MET A 12 0.648 -8.013 -4.490 1.00 0.00 H new ATOM 0 HE1 MET A 12 2.998 -10.755 -5.563 1.00 0.00 H new ATOM 0 HE2 MET A 12 1.361 -10.183 -5.962 1.00 0.00 H new ATOM 0 HE3 MET A 12 2.676 -9.011 -5.711 1.00 0.00 H new ATOM 139 N THR A 13 2.000 -5.754 -4.482 1.00 0.00 N ATOM 140 CA THR A 13 1.861 -4.971 -5.703 1.00 0.00 C ATOM 141 C THR A 13 0.966 -5.680 -6.712 1.00 0.00 C ATOM 142 O THR A 13 1.217 -6.829 -7.079 1.00 0.00 O ATOM 143 CB THR A 13 3.230 -4.695 -6.353 1.00 0.00 C ATOM 144 OG1 THR A 13 3.813 -5.922 -6.806 1.00 0.00 O ATOM 145 CG2 THR A 13 4.169 -4.015 -5.368 1.00 0.00 C ATOM 0 H THR A 13 2.891 -6.243 -4.393 1.00 0.00 H new ATOM 0 HA THR A 13 1.404 -4.023 -5.420 1.00 0.00 H new ATOM 0 HB THR A 13 3.077 -4.030 -7.203 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.353 -5.752 -7.606 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.129 -3.830 -5.849 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.736 -3.068 -5.047 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.316 -4.659 -4.501 1.00 0.00 H new ATOM 153 N CYS A 14 -0.078 -4.990 -7.158 1.00 0.00 N ATOM 154 CA CYS A 14 -1.011 -5.555 -8.126 1.00 0.00 C ATOM 155 C CYS A 14 -0.711 -5.045 -9.532 1.00 0.00 C ATOM 156 O CYS A 14 -1.243 -5.560 -10.516 1.00 0.00 O ATOM 157 CB CYS A 14 -2.450 -5.208 -7.741 1.00 0.00 C ATOM 158 SG CYS A 14 -2.844 -3.448 -7.866 1.00 0.00 S ATOM 0 H CYS A 14 -0.299 -4.039 -6.865 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.892 -6.638 -8.119 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.131 -5.768 -8.382 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.631 -5.538 -6.718 1.00 0.00 H new ATOM 0 HG CYS A 14 -2.059 -2.771 -7.081 1.00 0.00 H new ATOM 164 N SER A 15 0.142 -4.030 -9.618 1.00 0.00 N ATOM 165 CA SER A 15 0.509 -3.447 -10.904 1.00 0.00 C ATOM 166 C SER A 15 1.943 -2.926 -10.875 1.00 0.00 C ATOM 167 O SER A 15 2.385 -2.348 -9.882 1.00 0.00 O ATOM 168 CB SER A 15 -0.451 -2.312 -11.265 1.00 0.00 C ATOM 169 OG SER A 15 -1.580 -2.802 -11.966 1.00 0.00 O ATOM 0 H SER A 15 0.592 -3.594 -8.813 1.00 0.00 H new ATOM 0 HA SER A 15 0.440 -4.227 -11.662 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.775 -1.803 -10.357 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.068 -1.573 -11.876 1.00 0.00 H new ATOM 0 HG SER A 15 -1.767 -3.721 -11.683 1.00 0.00 H new ATOM 175 N ALA A 16 2.664 -3.136 -11.971 1.00 0.00 N ATOM 176 CA ALA A 16 4.047 -2.687 -12.073 1.00 0.00 C ATOM 177 C ALA A 16 4.132 -1.165 -12.058 1.00 0.00 C ATOM 178 O ALA A 16 3.627 -0.496 -12.960 1.00 0.00 O ATOM 179 CB ALA A 16 4.690 -3.242 -13.336 1.00 0.00 C ATOM 0 H ALA A 16 2.313 -3.614 -12.801 1.00 0.00 H new ATOM 0 HA ALA A 16 4.591 -3.063 -11.206 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.723 -2.899 -13.400 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.671 -4.331 -13.305 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.138 -2.894 -14.209 1.00 0.00 H new ATOM 185 N TYR A 17 4.774 -0.623 -11.029 1.00 0.00 N ATOM 186 CA TYR A 17 4.922 0.821 -10.895 1.00 0.00 C ATOM 187 C TYR A 17 6.188 1.306 -11.595 1.00 0.00 C ATOM 188 O TYR A 17 7.128 0.539 -11.801 1.00 0.00 O ATOM 189 CB TYR A 17 4.959 1.217 -9.418 1.00 0.00 C ATOM 190 CG TYR A 17 5.557 2.584 -9.172 1.00 0.00 C ATOM 191 CD1 TYR A 17 4.812 3.738 -9.385 1.00 0.00 C ATOM 192 CD2 TYR A 17 6.866 2.723 -8.729 1.00 0.00 C ATOM 193 CE1 TYR A 17 5.353 4.989 -9.162 1.00 0.00 C ATOM 194 CE2 TYR A 17 7.415 3.970 -8.502 1.00 0.00 C ATOM 195 CZ TYR A 17 6.655 5.100 -8.721 1.00 0.00 C ATOM 196 OH TYR A 17 7.199 6.344 -8.497 1.00 0.00 O ATOM 0 H TYR A 17 5.200 -1.162 -10.275 1.00 0.00 H new ATOM 0 HA TYR A 17 4.062 1.294 -11.369 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.945 1.196 -9.020 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.534 0.474 -8.866 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.792 3.655 -9.731 1.00 0.00 H new ATOM 0 HD2 TYR A 17 7.465 1.841 -8.559 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.760 5.875 -9.332 1.00 0.00 H new ATOM 0 HE2 TYR A 17 8.434 4.060 -8.155 1.00 0.00 H new ATOM 0 HH TYR A 17 8.154 6.252 -8.298 1.00 0.00 H new ATOM 206 N GLN A 18 6.203 2.585 -11.958 1.00 0.00 N ATOM 207 CA GLN A 18 7.353 3.173 -12.635 1.00 0.00 C ATOM 208 C GLN A 18 7.961 4.296 -11.800 1.00 0.00 C ATOM 209 O GLN A 18 7.261 5.213 -11.371 1.00 0.00 O ATOM 210 CB GLN A 18 6.945 3.706 -14.009 1.00 0.00 C ATOM 211 CG GLN A 18 8.125 4.066 -14.897 1.00 0.00 C ATOM 212 CD GLN A 18 9.089 2.910 -15.084 1.00 0.00 C ATOM 213 OE1 GLN A 18 8.729 1.869 -15.634 1.00 0.00 O ATOM 214 NE2 GLN A 18 10.322 3.088 -14.625 1.00 0.00 N ATOM 0 H GLN A 18 5.432 3.233 -11.795 1.00 0.00 H new ATOM 0 HA GLN A 18 8.104 2.394 -12.764 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.336 2.956 -14.514 1.00 0.00 H new ATOM 0 HB3 GLN A 18 6.319 4.588 -13.876 1.00 0.00 H new ATOM 0 HG2 GLN A 18 7.757 4.388 -15.871 1.00 0.00 H new ATOM 0 HG3 GLN A 18 8.658 4.912 -14.462 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.577 3.968 -14.176 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.014 2.345 -14.722 1.00 0.00 H new ATOM 223 N LYS A 19 9.267 4.217 -11.574 1.00 0.00 N ATOM 224 CA LYS A 19 9.971 5.227 -10.791 1.00 0.00 C ATOM 225 C LYS A 19 10.306 6.443 -11.649 1.00 0.00 C ATOM 226 O LYS A 19 10.681 6.309 -12.814 1.00 0.00 O ATOM 227 CB LYS A 19 11.253 4.639 -10.197 1.00 0.00 C ATOM 228 CG LYS A 19 12.255 4.183 -11.243 1.00 0.00 C ATOM 229 CD LYS A 19 13.193 5.309 -11.644 1.00 0.00 C ATOM 230 CE LYS A 19 14.428 5.349 -10.757 1.00 0.00 C ATOM 231 NZ LYS A 19 15.540 6.112 -11.388 1.00 0.00 N ATOM 0 H LYS A 19 9.861 3.464 -11.922 1.00 0.00 H new ATOM 0 HA LYS A 19 9.316 5.545 -9.980 1.00 0.00 H new ATOM 0 HB2 LYS A 19 11.723 5.386 -9.557 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.994 3.793 -9.561 1.00 0.00 H new ATOM 0 HG2 LYS A 19 12.835 3.347 -10.853 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.724 3.820 -12.123 1.00 0.00 H new ATOM 0 HD2 LYS A 19 13.494 5.180 -12.683 1.00 0.00 H new ATOM 0 HD3 LYS A 19 12.667 6.262 -11.581 1.00 0.00 H new ATOM 0 HE2 LYS A 19 14.173 5.804 -9.800 1.00 0.00 H new ATOM 0 HE3 LYS A 19 14.758 4.331 -10.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 16.445 5.820 -10.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 15.557 5.920 -12.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 15.397 7.130 -11.229 1.00 0.00 H new ATOM 245 N VAL A 20 10.171 7.629 -11.064 1.00 0.00 N ATOM 246 CA VAL A 20 10.462 8.869 -11.774 1.00 0.00 C ATOM 247 C VAL A 20 11.841 9.403 -11.403 1.00 0.00 C ATOM 248 O VAL A 20 12.672 9.660 -12.273 1.00 0.00 O ATOM 249 CB VAL A 20 9.407 9.949 -11.473 1.00 0.00 C ATOM 250 CG1 VAL A 20 9.745 11.243 -12.197 1.00 0.00 C ATOM 251 CG2 VAL A 20 8.019 9.460 -11.859 1.00 0.00 C ATOM 0 H VAL A 20 9.862 7.757 -10.100 1.00 0.00 H new ATOM 0 HA VAL A 20 10.439 8.637 -12.839 1.00 0.00 H new ATOM 0 HB VAL A 20 9.413 10.148 -10.401 1.00 0.00 H new ATOM 0 HG11 VAL A 20 8.988 11.994 -11.972 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.720 11.601 -11.867 1.00 0.00 H new ATOM 0 HG13 VAL A 20 9.769 11.063 -13.272 1.00 0.00 H new ATOM 0 HG21 VAL A 20 7.286 10.236 -11.639 1.00 0.00 H new ATOM 0 HG22 VAL A 20 7.997 9.231 -12.924 1.00 0.00 H new ATOM 0 HG23 VAL A 20 7.778 8.562 -11.290 1.00 0.00 H new ATOM 261 N GLN A 21 12.076 9.569 -10.105 1.00 0.00 N ATOM 262 CA GLN A 21 13.355 10.073 -9.619 1.00 0.00 C ATOM 263 C GLN A 21 14.237 8.932 -9.123 1.00 0.00 C ATOM 264 O GLN A 21 13.741 7.873 -8.739 1.00 0.00 O ATOM 265 CB GLN A 21 13.133 11.087 -8.496 1.00 0.00 C ATOM 266 CG GLN A 21 12.142 12.183 -8.852 1.00 0.00 C ATOM 267 CD GLN A 21 12.432 13.488 -8.138 1.00 0.00 C ATOM 268 OE1 GLN A 21 12.789 13.498 -6.959 1.00 0.00 O ATOM 269 NE2 GLN A 21 12.280 14.599 -8.848 1.00 0.00 N ATOM 0 H GLN A 21 11.398 9.362 -9.372 1.00 0.00 H new ATOM 0 HA GLN A 21 13.862 10.565 -10.449 1.00 0.00 H new ATOM 0 HB2 GLN A 21 12.778 10.562 -7.609 1.00 0.00 H new ATOM 0 HB3 GLN A 21 14.088 11.543 -8.236 1.00 0.00 H new ATOM 0 HG2 GLN A 21 12.163 12.350 -9.929 1.00 0.00 H new ATOM 0 HG3 GLN A 21 11.134 11.852 -8.600 1.00 0.00 H new ATOM 0 HE21 GLN A 21 11.982 14.545 -9.822 1.00 0.00 H new ATOM 0 HE22 GLN A 21 12.461 15.507 -8.420 1.00 0.00 H new ATOM 278 N ASP A 22 15.546 9.156 -9.134 1.00 0.00 N ATOM 279 CA ASP A 22 16.499 8.147 -8.685 1.00 0.00 C ATOM 280 C ASP A 22 16.099 7.591 -7.322 1.00 0.00 C ATOM 281 O ASP A 22 16.361 6.429 -7.013 1.00 0.00 O ATOM 282 CB ASP A 22 17.907 8.739 -8.615 1.00 0.00 C ATOM 283 CG ASP A 22 18.517 8.944 -9.988 1.00 0.00 C ATOM 284 OD1 ASP A 22 18.279 10.012 -10.590 1.00 0.00 O ATOM 285 OD2 ASP A 22 19.234 8.037 -10.459 1.00 0.00 O ATOM 0 H ASP A 22 15.972 10.028 -9.449 1.00 0.00 H new ATOM 0 HA ASP A 22 16.493 7.330 -9.407 1.00 0.00 H new ATOM 0 HB2 ASP A 22 17.871 9.694 -8.090 1.00 0.00 H new ATOM 0 HB3 ASP A 22 18.547 8.078 -8.031 1.00 0.00 H new ATOM 290 N SER A 23 15.463 8.430 -6.510 1.00 0.00 N ATOM 291 CA SER A 23 15.031 8.025 -5.177 1.00 0.00 C ATOM 292 C SER A 23 13.982 6.920 -5.259 1.00 0.00 C ATOM 293 O SER A 23 14.009 5.966 -4.482 1.00 0.00 O ATOM 294 CB SER A 23 14.467 9.224 -4.414 1.00 0.00 C ATOM 295 OG SER A 23 15.507 10.019 -3.872 1.00 0.00 O ATOM 0 H SER A 23 15.235 9.394 -6.752 1.00 0.00 H new ATOM 0 HA SER A 23 15.899 7.640 -4.642 1.00 0.00 H new ATOM 0 HB2 SER A 23 13.854 9.828 -5.082 1.00 0.00 H new ATOM 0 HB3 SER A 23 13.816 8.875 -3.612 1.00 0.00 H new ATOM 0 HG SER A 23 15.120 10.780 -3.391 1.00 0.00 H new ATOM 301 N GLU A 24 13.059 7.058 -6.206 1.00 0.00 N ATOM 302 CA GLU A 24 12.000 6.072 -6.389 1.00 0.00 C ATOM 303 C GLU A 24 12.548 4.796 -7.022 1.00 0.00 C ATOM 304 O GLU A 24 13.678 4.769 -7.510 1.00 0.00 O ATOM 305 CB GLU A 24 10.882 6.648 -7.260 1.00 0.00 C ATOM 306 CG GLU A 24 10.265 7.918 -6.698 1.00 0.00 C ATOM 307 CD GLU A 24 9.657 8.797 -7.774 1.00 0.00 C ATOM 308 OE1 GLU A 24 8.598 8.421 -8.319 1.00 0.00 O ATOM 309 OE2 GLU A 24 10.241 9.860 -8.070 1.00 0.00 O ATOM 0 H GLU A 24 13.023 7.842 -6.858 1.00 0.00 H new ATOM 0 HA GLU A 24 11.595 5.825 -5.408 1.00 0.00 H new ATOM 0 HB2 GLU A 24 11.278 6.856 -8.254 1.00 0.00 H new ATOM 0 HB3 GLU A 24 10.101 5.896 -7.378 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.496 7.653 -5.973 1.00 0.00 H new ATOM 0 HG3 GLU A 24 11.028 8.482 -6.162 1.00 0.00 H new ATOM 316 N ILE A 25 11.739 3.743 -7.010 1.00 0.00 N ATOM 317 CA ILE A 25 12.142 2.464 -7.583 1.00 0.00 C ATOM 318 C ILE A 25 10.965 1.769 -8.259 1.00 0.00 C ATOM 319 O ILE A 25 9.841 1.799 -7.756 1.00 0.00 O ATOM 320 CB ILE A 25 12.731 1.527 -6.512 1.00 0.00 C ATOM 321 CG1 ILE A 25 12.634 0.070 -6.969 1.00 0.00 C ATOM 322 CG2 ILE A 25 12.012 1.721 -5.186 1.00 0.00 C ATOM 323 CD1 ILE A 25 11.289 -0.563 -6.689 1.00 0.00 C ATOM 0 H ILE A 25 10.801 3.749 -6.610 1.00 0.00 H new ATOM 0 HA ILE A 25 12.909 2.680 -8.326 1.00 0.00 H new ATOM 0 HB ILE A 25 13.783 1.775 -6.372 1.00 0.00 H new ATOM 0 HG12 ILE A 25 12.835 0.019 -8.039 1.00 0.00 H new ATOM 0 HG13 ILE A 25 13.411 -0.511 -6.471 1.00 0.00 H new ATOM 0 HG21 ILE A 25 12.439 1.052 -4.439 1.00 0.00 H new ATOM 0 HG22 ILE A 25 12.128 2.754 -4.857 1.00 0.00 H new ATOM 0 HG23 ILE A 25 10.953 1.497 -5.310 1.00 0.00 H new ATOM 0 HD11 ILE A 25 11.293 -1.595 -7.039 1.00 0.00 H new ATOM 0 HD12 ILE A 25 11.094 -0.544 -5.617 1.00 0.00 H new ATOM 0 HD13 ILE A 25 10.509 -0.006 -7.209 1.00 0.00 H new ATOM 335 N SER A 26 11.230 1.144 -9.401 1.00 0.00 N ATOM 336 CA SER A 26 10.192 0.442 -10.147 1.00 0.00 C ATOM 337 C SER A 26 10.166 -1.039 -9.781 1.00 0.00 C ATOM 338 O SER A 26 11.209 -1.685 -9.687 1.00 0.00 O ATOM 339 CB SER A 26 10.419 0.603 -11.652 1.00 0.00 C ATOM 340 OG SER A 26 11.617 -0.036 -12.058 1.00 0.00 O ATOM 0 H SER A 26 12.155 1.109 -9.830 1.00 0.00 H new ATOM 0 HA SER A 26 9.230 0.880 -9.882 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.575 0.181 -12.198 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.464 1.662 -11.905 1.00 0.00 H new ATOM 0 HG SER A 26 11.738 0.080 -13.024 1.00 0.00 H new ATOM 346 N PHE A 27 8.965 -1.570 -9.574 1.00 0.00 N ATOM 347 CA PHE A 27 8.801 -2.974 -9.217 1.00 0.00 C ATOM 348 C PHE A 27 7.752 -3.641 -10.101 1.00 0.00 C ATOM 349 O PHE A 27 6.770 -3.025 -10.515 1.00 0.00 O ATOM 350 CB PHE A 27 8.403 -3.104 -7.746 1.00 0.00 C ATOM 351 CG PHE A 27 7.297 -2.172 -7.339 1.00 0.00 C ATOM 352 CD1 PHE A 27 5.974 -2.492 -7.596 1.00 0.00 C ATOM 353 CD2 PHE A 27 7.582 -0.976 -6.701 1.00 0.00 C ATOM 354 CE1 PHE A 27 4.954 -1.637 -7.223 1.00 0.00 C ATOM 355 CE2 PHE A 27 6.566 -0.117 -6.325 1.00 0.00 C ATOM 356 CZ PHE A 27 5.251 -0.447 -6.587 1.00 0.00 C ATOM 0 H PHE A 27 8.091 -1.049 -9.647 1.00 0.00 H new ATOM 0 HA PHE A 27 9.755 -3.477 -9.374 1.00 0.00 H new ATOM 0 HB2 PHE A 27 8.092 -4.130 -7.551 1.00 0.00 H new ATOM 0 HB3 PHE A 27 9.277 -2.912 -7.123 1.00 0.00 H new ATOM 0 HD1 PHE A 27 5.737 -3.421 -8.094 1.00 0.00 H new ATOM 0 HD2 PHE A 27 8.609 -0.712 -6.495 1.00 0.00 H new ATOM 0 HE1 PHE A 27 3.927 -1.899 -7.428 1.00 0.00 H new ATOM 0 HE2 PHE A 27 6.801 0.812 -5.827 1.00 0.00 H new ATOM 0 HZ PHE A 27 4.456 0.224 -6.295 1.00 0.00 H new ATOM 366 N PRO A 28 7.964 -4.932 -10.398 1.00 0.00 N ATOM 367 CA PRO A 28 7.048 -5.712 -11.236 1.00 0.00 C ATOM 368 C PRO A 28 5.719 -5.989 -10.540 1.00 0.00 C ATOM 369 O PRO A 28 5.548 -5.676 -9.363 1.00 0.00 O ATOM 370 CB PRO A 28 7.810 -7.019 -11.473 1.00 0.00 C ATOM 371 CG PRO A 28 8.731 -7.136 -10.308 1.00 0.00 C ATOM 372 CD PRO A 28 9.113 -5.730 -9.939 1.00 0.00 C ATOM 0 HA PRO A 28 6.784 -5.184 -12.152 1.00 0.00 H new ATOM 0 HB2 PRO A 28 7.130 -7.869 -11.527 1.00 0.00 H new ATOM 0 HB3 PRO A 28 8.362 -6.991 -12.413 1.00 0.00 H new ATOM 0 HG2 PRO A 28 8.243 -7.639 -9.474 1.00 0.00 H new ATOM 0 HG3 PRO A 28 9.612 -7.725 -10.564 1.00 0.00 H new ATOM 0 HD2 PRO A 28 9.272 -5.625 -8.866 1.00 0.00 H new ATOM 0 HD3 PRO A 28 10.037 -5.423 -10.429 1.00 0.00 H new ATOM 380 N ALA A 29 4.783 -6.577 -11.277 1.00 0.00 N ATOM 381 CA ALA A 29 3.470 -6.898 -10.729 1.00 0.00 C ATOM 382 C ALA A 29 3.432 -8.327 -10.197 1.00 0.00 C ATOM 383 O ALA A 29 3.303 -9.281 -10.962 1.00 0.00 O ATOM 384 CB ALA A 29 2.394 -6.697 -11.786 1.00 0.00 C ATOM 0 H ALA A 29 4.909 -6.841 -12.254 1.00 0.00 H new ATOM 0 HA ALA A 29 3.276 -6.223 -9.896 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.419 -6.940 -11.364 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.398 -5.658 -12.116 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.593 -7.349 -12.637 1.00 0.00 H new ATOM 390 N GLY A 30 3.545 -8.466 -8.880 1.00 0.00 N ATOM 391 CA GLY A 30 3.521 -9.782 -8.268 1.00 0.00 C ATOM 392 C GLY A 30 4.602 -9.953 -7.219 1.00 0.00 C ATOM 393 O GLY A 30 5.098 -11.059 -7.003 1.00 0.00 O ATOM 0 H GLY A 30 3.653 -7.691 -8.226 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.546 -9.949 -7.811 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.645 -10.541 -9.040 1.00 0.00 H new ATOM 397 N VAL A 31 4.968 -8.855 -6.565 1.00 0.00 N ATOM 398 CA VAL A 31 5.998 -8.888 -5.533 1.00 0.00 C ATOM 399 C VAL A 31 5.533 -8.172 -4.270 1.00 0.00 C ATOM 400 O VAL A 31 4.654 -7.313 -4.320 1.00 0.00 O ATOM 401 CB VAL A 31 7.306 -8.241 -6.024 1.00 0.00 C ATOM 402 CG1 VAL A 31 7.964 -9.108 -7.087 1.00 0.00 C ATOM 403 CG2 VAL A 31 7.041 -6.841 -6.555 1.00 0.00 C ATOM 0 H VAL A 31 4.567 -7.932 -6.731 1.00 0.00 H new ATOM 0 HA VAL A 31 6.184 -9.938 -5.305 1.00 0.00 H new ATOM 0 HB VAL A 31 7.991 -8.161 -5.180 1.00 0.00 H new ATOM 0 HG11 VAL A 31 8.887 -8.635 -7.422 1.00 0.00 H new ATOM 0 HG12 VAL A 31 8.190 -10.089 -6.668 1.00 0.00 H new ATOM 0 HG13 VAL A 31 7.287 -9.223 -7.933 1.00 0.00 H new ATOM 0 HG21 VAL A 31 7.976 -6.399 -6.898 1.00 0.00 H new ATOM 0 HG22 VAL A 31 6.339 -6.894 -7.387 1.00 0.00 H new ATOM 0 HG23 VAL A 31 6.618 -6.225 -5.762 1.00 0.00 H new ATOM 413 N GLU A 32 6.129 -8.533 -3.138 1.00 0.00 N ATOM 414 CA GLU A 32 5.775 -7.924 -1.861 1.00 0.00 C ATOM 415 C GLU A 32 6.800 -6.867 -1.459 1.00 0.00 C ATOM 416 O GLU A 32 7.998 -7.027 -1.692 1.00 0.00 O ATOM 417 CB GLU A 32 5.676 -8.994 -0.771 1.00 0.00 C ATOM 418 CG GLU A 32 5.192 -8.457 0.566 1.00 0.00 C ATOM 419 CD GLU A 32 5.012 -9.549 1.602 1.00 0.00 C ATOM 420 OE1 GLU A 32 4.454 -10.611 1.253 1.00 0.00 O ATOM 421 OE2 GLU A 32 5.428 -9.343 2.761 1.00 0.00 O ATOM 0 H GLU A 32 6.859 -9.243 -3.079 1.00 0.00 H new ATOM 0 HA GLU A 32 4.805 -7.440 -1.975 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.998 -9.779 -1.105 1.00 0.00 H new ATOM 0 HB3 GLU A 32 6.655 -9.454 -0.635 1.00 0.00 H new ATOM 0 HG2 GLU A 32 5.906 -7.722 0.938 1.00 0.00 H new ATOM 0 HG3 GLU A 32 4.245 -7.937 0.423 1.00 0.00 H new ATOM 428 N VAL A 33 6.319 -5.785 -0.855 1.00 0.00 N ATOM 429 CA VAL A 33 7.192 -4.701 -0.420 1.00 0.00 C ATOM 430 C VAL A 33 6.922 -4.327 1.033 1.00 0.00 C ATOM 431 O VAL A 33 5.955 -4.795 1.635 1.00 0.00 O ATOM 432 CB VAL A 33 7.016 -3.451 -1.301 1.00 0.00 C ATOM 433 CG1 VAL A 33 7.557 -3.703 -2.700 1.00 0.00 C ATOM 434 CG2 VAL A 33 5.552 -3.038 -1.353 1.00 0.00 C ATOM 0 H VAL A 33 5.330 -5.636 -0.656 1.00 0.00 H new ATOM 0 HA VAL A 33 8.216 -5.062 -0.515 1.00 0.00 H new ATOM 0 HB VAL A 33 7.585 -2.633 -0.859 1.00 0.00 H new ATOM 0 HG11 VAL A 33 7.424 -2.808 -3.308 1.00 0.00 H new ATOM 0 HG12 VAL A 33 8.618 -3.947 -2.641 1.00 0.00 H new ATOM 0 HG13 VAL A 33 7.018 -4.534 -3.154 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.446 -2.153 -1.980 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.959 -3.852 -1.771 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.201 -2.813 -0.346 1.00 0.00 H new ATOM 444 N GLN A 34 7.782 -3.481 1.591 1.00 0.00 N ATOM 445 CA GLN A 34 7.636 -3.045 2.974 1.00 0.00 C ATOM 446 C GLN A 34 7.490 -1.529 3.054 1.00 0.00 C ATOM 447 O GLN A 34 8.402 -0.787 2.688 1.00 0.00 O ATOM 448 CB GLN A 34 8.838 -3.498 3.804 1.00 0.00 C ATOM 449 CG GLN A 34 8.703 -3.194 5.287 1.00 0.00 C ATOM 450 CD GLN A 34 10.043 -3.123 5.993 1.00 0.00 C ATOM 451 OE1 GLN A 34 11.075 -2.880 5.367 1.00 0.00 O ATOM 452 NE2 GLN A 34 10.034 -3.334 7.304 1.00 0.00 N ATOM 0 H GLN A 34 8.587 -3.084 1.106 1.00 0.00 H new ATOM 0 HA GLN A 34 6.732 -3.501 3.378 1.00 0.00 H new ATOM 0 HB2 GLN A 34 8.976 -4.571 3.673 1.00 0.00 H new ATOM 0 HB3 GLN A 34 9.736 -3.012 3.422 1.00 0.00 H new ATOM 0 HG2 GLN A 34 8.179 -2.246 5.413 1.00 0.00 H new ATOM 0 HG3 GLN A 34 8.089 -3.962 5.757 1.00 0.00 H new ATOM 0 HE21 GLN A 34 9.155 -3.532 7.783 1.00 0.00 H new ATOM 0 HE22 GLN A 34 10.906 -3.298 7.832 1.00 0.00 H new ATOM 461 N VAL A 35 6.337 -1.075 3.535 1.00 0.00 N ATOM 462 CA VAL A 35 6.072 0.353 3.664 1.00 0.00 C ATOM 463 C VAL A 35 6.817 0.945 4.854 1.00 0.00 C ATOM 464 O VAL A 35 6.394 0.797 6.002 1.00 0.00 O ATOM 465 CB VAL A 35 4.565 0.632 3.825 1.00 0.00 C ATOM 466 CG1 VAL A 35 4.310 2.125 3.964 1.00 0.00 C ATOM 467 CG2 VAL A 35 3.789 0.057 2.650 1.00 0.00 C ATOM 0 H VAL A 35 5.572 -1.675 3.842 1.00 0.00 H new ATOM 0 HA VAL A 35 6.425 0.824 2.747 1.00 0.00 H new ATOM 0 HB VAL A 35 4.217 0.143 4.735 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.240 2.303 4.077 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.835 2.504 4.841 1.00 0.00 H new ATOM 0 HG13 VAL A 35 4.672 2.640 3.074 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.727 0.263 2.780 1.00 0.00 H new ATOM 0 HG22 VAL A 35 4.137 0.516 1.725 1.00 0.00 H new ATOM 0 HG23 VAL A 35 3.946 -1.021 2.602 1.00 0.00 H new ATOM 477 N LEU A 36 7.929 1.617 4.575 1.00 0.00 N ATOM 478 CA LEU A 36 8.734 2.233 5.623 1.00 0.00 C ATOM 479 C LEU A 36 7.976 3.374 6.293 1.00 0.00 C ATOM 480 O LEU A 36 7.871 3.427 7.518 1.00 0.00 O ATOM 481 CB LEU A 36 10.051 2.753 5.042 1.00 0.00 C ATOM 482 CG LEU A 36 11.001 1.694 4.482 1.00 0.00 C ATOM 483 CD1 LEU A 36 12.294 2.337 4.003 1.00 0.00 C ATOM 484 CD2 LEU A 36 11.290 0.628 5.529 1.00 0.00 C ATOM 0 H LEU A 36 8.293 1.749 3.631 1.00 0.00 H new ATOM 0 HA LEU A 36 8.949 1.474 6.375 1.00 0.00 H new ATOM 0 HB2 LEU A 36 9.820 3.462 4.247 1.00 0.00 H new ATOM 0 HB3 LEU A 36 10.575 3.307 5.821 1.00 0.00 H new ATOM 0 HG LEU A 36 10.519 1.216 3.630 1.00 0.00 H new ATOM 0 HD11 LEU A 36 12.958 1.568 3.608 1.00 0.00 H new ATOM 0 HD12 LEU A 36 12.072 3.062 3.220 1.00 0.00 H new ATOM 0 HD13 LEU A 36 12.780 2.842 4.838 1.00 0.00 H new ATOM 0 HD21 LEU A 36 11.968 -0.117 5.112 1.00 0.00 H new ATOM 0 HD22 LEU A 36 11.751 1.091 6.401 1.00 0.00 H new ATOM 0 HD23 LEU A 36 10.358 0.146 5.824 1.00 0.00 H new ATOM 496 N GLU A 37 7.447 4.284 5.481 1.00 0.00 N ATOM 497 CA GLU A 37 6.697 5.424 5.996 1.00 0.00 C ATOM 498 C GLU A 37 5.501 5.737 5.101 1.00 0.00 C ATOM 499 O GLU A 37 5.394 5.225 3.987 1.00 0.00 O ATOM 500 CB GLU A 37 7.603 6.652 6.105 1.00 0.00 C ATOM 501 CG GLU A 37 7.037 7.749 6.991 1.00 0.00 C ATOM 502 CD GLU A 37 8.118 8.604 7.624 1.00 0.00 C ATOM 503 OE1 GLU A 37 9.173 8.047 7.994 1.00 0.00 O ATOM 504 OE2 GLU A 37 7.909 9.828 7.749 1.00 0.00 O ATOM 0 H GLU A 37 7.524 4.254 4.464 1.00 0.00 H new ATOM 0 HA GLU A 37 6.328 5.166 6.989 1.00 0.00 H new ATOM 0 HB2 GLU A 37 8.572 6.344 6.497 1.00 0.00 H new ATOM 0 HB3 GLU A 37 7.776 7.055 5.107 1.00 0.00 H new ATOM 0 HG2 GLU A 37 6.377 8.384 6.400 1.00 0.00 H new ATOM 0 HG3 GLU A 37 6.429 7.299 7.776 1.00 0.00 H new ATOM 511 N LYS A 38 4.604 6.582 5.598 1.00 0.00 N ATOM 512 CA LYS A 38 3.416 6.966 4.845 1.00 0.00 C ATOM 513 C LYS A 38 3.183 8.471 4.927 1.00 0.00 C ATOM 514 O LYS A 38 3.189 9.050 6.013 1.00 0.00 O ATOM 515 CB LYS A 38 2.189 6.220 5.374 1.00 0.00 C ATOM 516 CG LYS A 38 2.222 4.725 5.104 1.00 0.00 C ATOM 517 CD LYS A 38 0.825 4.128 5.100 1.00 0.00 C ATOM 518 CE LYS A 38 0.841 2.670 5.534 1.00 0.00 C ATOM 519 NZ LYS A 38 1.086 1.753 4.386 1.00 0.00 N ATOM 0 H LYS A 38 4.677 7.014 6.519 1.00 0.00 H new ATOM 0 HA LYS A 38 3.575 6.697 3.801 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.109 6.385 6.449 1.00 0.00 H new ATOM 0 HB3 LYS A 38 1.293 6.643 4.919 1.00 0.00 H new ATOM 0 HG2 LYS A 38 2.701 4.538 4.143 1.00 0.00 H new ATOM 0 HG3 LYS A 38 2.828 4.231 5.863 1.00 0.00 H new ATOM 0 HD2 LYS A 38 0.182 4.701 5.768 1.00 0.00 H new ATOM 0 HD3 LYS A 38 0.397 4.207 4.100 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.615 2.524 6.287 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -0.111 2.420 6.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.359 1.009 4.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 1.045 2.291 3.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.025 1.317 4.484 1.00 0.00 H new ATOM 533 N GLN A 39 2.976 9.097 3.773 1.00 0.00 N ATOM 534 CA GLN A 39 2.740 10.535 3.716 1.00 0.00 C ATOM 535 C GLN A 39 1.252 10.837 3.571 1.00 0.00 C ATOM 536 O GLN A 39 0.553 10.196 2.787 1.00 0.00 O ATOM 537 CB GLN A 39 3.514 11.154 2.551 1.00 0.00 C ATOM 538 CG GLN A 39 4.986 11.384 2.852 1.00 0.00 C ATOM 539 CD GLN A 39 5.725 12.027 1.695 1.00 0.00 C ATOM 540 OE1 GLN A 39 6.406 13.039 1.865 1.00 0.00 O ATOM 541 NE2 GLN A 39 5.595 11.442 0.511 1.00 0.00 N ATOM 0 H GLN A 39 2.967 8.631 2.865 1.00 0.00 H new ATOM 0 HA GLN A 39 3.092 10.973 4.650 1.00 0.00 H new ATOM 0 HB2 GLN A 39 3.427 10.503 1.681 1.00 0.00 H new ATOM 0 HB3 GLN A 39 3.053 12.105 2.284 1.00 0.00 H new ATOM 0 HG2 GLN A 39 5.078 12.018 3.734 1.00 0.00 H new ATOM 0 HG3 GLN A 39 5.457 10.431 3.094 1.00 0.00 H new ATOM 0 HE21 GLN A 39 5.020 10.605 0.416 1.00 0.00 H new ATOM 0 HE22 GLN A 39 6.070 11.830 -0.304 1.00 0.00 H new ATOM 550 N GLU A 40 0.775 11.816 4.333 1.00 0.00 N ATOM 551 CA GLU A 40 -0.630 12.202 4.289 1.00 0.00 C ATOM 552 C GLU A 40 -1.103 12.373 2.848 1.00 0.00 C ATOM 553 O GLU A 40 -2.256 12.088 2.524 1.00 0.00 O ATOM 554 CB GLU A 40 -0.851 13.501 5.067 1.00 0.00 C ATOM 555 CG GLU A 40 -0.881 13.310 6.574 1.00 0.00 C ATOM 556 CD GLU A 40 0.506 13.232 7.181 1.00 0.00 C ATOM 557 OE1 GLU A 40 1.168 14.286 7.284 1.00 0.00 O ATOM 558 OE2 GLU A 40 0.930 12.117 7.553 1.00 0.00 O ATOM 0 H GLU A 40 1.341 12.356 4.988 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.213 11.406 4.753 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.059 14.205 4.814 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -1.791 13.951 4.747 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.427 14.136 7.030 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -1.428 12.397 6.810 1.00 0.00 H new ATOM 565 N SER A 41 -0.204 12.840 1.988 1.00 0.00 N ATOM 566 CA SER A 41 -0.530 13.054 0.583 1.00 0.00 C ATOM 567 C SER A 41 -1.053 11.771 -0.055 1.00 0.00 C ATOM 568 O SER A 41 -2.244 11.644 -0.334 1.00 0.00 O ATOM 569 CB SER A 41 0.702 13.550 -0.178 1.00 0.00 C ATOM 570 OG SER A 41 0.830 14.958 -0.078 1.00 0.00 O ATOM 0 H SER A 41 0.756 13.077 2.239 1.00 0.00 H new ATOM 0 HA SER A 41 -1.312 13.811 0.528 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.597 13.071 0.220 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.626 13.262 -1.227 1.00 0.00 H new ATOM 0 HG SER A 41 1.625 15.250 -0.571 1.00 0.00 H new ATOM 576 N GLY A 42 -0.151 10.820 -0.283 1.00 0.00 N ATOM 577 CA GLY A 42 -0.539 9.559 -0.886 1.00 0.00 C ATOM 578 C GLY A 42 0.654 8.691 -1.235 1.00 0.00 C ATOM 579 O GLY A 42 0.547 7.466 -1.277 1.00 0.00 O ATOM 0 H GLY A 42 0.841 10.901 -0.061 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.190 9.017 -0.200 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -1.118 9.754 -1.788 1.00 0.00 H new ATOM 583 N TRP A 43 1.792 9.328 -1.487 1.00 0.00 N ATOM 584 CA TRP A 43 3.010 8.606 -1.837 1.00 0.00 C ATOM 585 C TRP A 43 3.625 7.948 -0.606 1.00 0.00 C ATOM 586 O TRP A 43 3.989 8.627 0.354 1.00 0.00 O ATOM 587 CB TRP A 43 4.021 9.554 -2.483 1.00 0.00 C ATOM 588 CG TRP A 43 3.634 9.982 -3.866 1.00 0.00 C ATOM 589 CD1 TRP A 43 2.819 11.024 -4.203 1.00 0.00 C ATOM 590 CD2 TRP A 43 4.046 9.377 -5.097 1.00 0.00 C ATOM 591 NE1 TRP A 43 2.698 11.104 -5.570 1.00 0.00 N ATOM 592 CE2 TRP A 43 3.442 10.105 -6.141 1.00 0.00 C ATOM 593 CE3 TRP A 43 4.867 8.293 -5.419 1.00 0.00 C ATOM 594 CZ2 TRP A 43 3.634 9.782 -7.482 1.00 0.00 C ATOM 595 CZ3 TRP A 43 5.056 7.973 -6.750 1.00 0.00 C ATOM 596 CH2 TRP A 43 4.443 8.716 -7.768 1.00 0.00 C ATOM 0 H TRP A 43 1.897 10.342 -1.456 1.00 0.00 H new ATOM 0 HA TRP A 43 2.748 7.825 -2.551 1.00 0.00 H new ATOM 0 HB2 TRP A 43 4.133 10.438 -1.855 1.00 0.00 H new ATOM 0 HB3 TRP A 43 4.994 9.065 -2.521 1.00 0.00 H new ATOM 0 HD1 TRP A 43 2.340 11.688 -3.499 1.00 0.00 H new ATOM 0 HE1 TRP A 43 2.144 11.795 -6.077 1.00 0.00 H new ATOM 0 HE3 TRP A 43 5.345 7.716 -4.642 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.161 10.352 -8.268 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 5.687 7.136 -7.010 1.00 0.00 H new ATOM 0 HH2 TRP A 43 4.612 8.442 -8.799 1.00 0.00 H new ATOM 607 N TRP A 44 3.738 6.626 -0.642 1.00 0.00 N ATOM 608 CA TRP A 44 4.310 5.877 0.472 1.00 0.00 C ATOM 609 C TRP A 44 5.710 5.379 0.131 1.00 0.00 C ATOM 610 O TRP A 44 6.012 5.091 -1.027 1.00 0.00 O ATOM 611 CB TRP A 44 3.409 4.696 0.835 1.00 0.00 C ATOM 612 CG TRP A 44 2.033 5.107 1.262 1.00 0.00 C ATOM 613 CD1 TRP A 44 1.573 6.382 1.428 1.00 0.00 C ATOM 614 CD2 TRP A 44 0.940 4.240 1.581 1.00 0.00 C ATOM 615 NE1 TRP A 44 0.260 6.360 1.830 1.00 0.00 N ATOM 616 CE2 TRP A 44 -0.153 5.058 1.930 1.00 0.00 C ATOM 617 CE3 TRP A 44 0.776 2.852 1.603 1.00 0.00 C ATOM 618 CZ2 TRP A 44 -1.388 4.532 2.298 1.00 0.00 C ATOM 619 CZ3 TRP A 44 -0.451 2.332 1.968 1.00 0.00 C ATOM 620 CH2 TRP A 44 -1.520 3.170 2.311 1.00 0.00 C ATOM 0 H TRP A 44 3.442 6.050 -1.430 1.00 0.00 H new ATOM 0 HA TRP A 44 4.382 6.547 1.329 1.00 0.00 H new ATOM 0 HB2 TRP A 44 3.331 4.030 -0.025 1.00 0.00 H new ATOM 0 HB3 TRP A 44 3.876 4.126 1.638 1.00 0.00 H new ATOM 0 HD1 TRP A 44 2.156 7.277 1.267 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -0.315 7.180 2.023 1.00 0.00 H new ATOM 0 HE3 TRP A 44 1.594 2.198 1.339 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -2.213 5.176 2.564 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -0.588 1.261 1.989 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -2.467 2.733 2.591 1.00 0.00 H new ATOM 631 N TYR A 45 6.562 5.281 1.146 1.00 0.00 N ATOM 632 CA TYR A 45 7.931 4.819 0.953 1.00 0.00 C ATOM 633 C TYR A 45 8.025 3.306 1.123 1.00 0.00 C ATOM 634 O TYR A 45 7.923 2.787 2.234 1.00 0.00 O ATOM 635 CB TYR A 45 8.870 5.514 1.940 1.00 0.00 C ATOM 636 CG TYR A 45 10.291 5.639 1.440 1.00 0.00 C ATOM 637 CD1 TYR A 45 10.558 6.098 0.156 1.00 0.00 C ATOM 638 CD2 TYR A 45 11.367 5.296 2.250 1.00 0.00 C ATOM 639 CE1 TYR A 45 11.855 6.214 -0.306 1.00 0.00 C ATOM 640 CE2 TYR A 45 12.667 5.409 1.797 1.00 0.00 C ATOM 641 CZ TYR A 45 12.906 5.868 0.518 1.00 0.00 C ATOM 642 OH TYR A 45 14.199 5.981 0.062 1.00 0.00 O ATOM 0 H TYR A 45 6.328 5.515 2.111 1.00 0.00 H new ATOM 0 HA TYR A 45 8.232 5.071 -0.064 1.00 0.00 H new ATOM 0 HB2 TYR A 45 8.482 6.509 2.158 1.00 0.00 H new ATOM 0 HB3 TYR A 45 8.872 4.960 2.878 1.00 0.00 H new ATOM 0 HD1 TYR A 45 9.738 6.369 -0.492 1.00 0.00 H new ATOM 0 HD2 TYR A 45 11.184 4.935 3.251 1.00 0.00 H new ATOM 0 HE1 TYR A 45 12.045 6.574 -1.307 1.00 0.00 H new ATOM 0 HE2 TYR A 45 13.492 5.140 2.440 1.00 0.00 H new ATOM 0 HH TYR A 45 14.303 5.458 -0.760 1.00 0.00 H new ATOM 652 N VAL A 46 8.222 2.603 0.011 1.00 0.00 N ATOM 653 CA VAL A 46 8.333 1.150 0.036 1.00 0.00 C ATOM 654 C VAL A 46 9.779 0.705 -0.147 1.00 0.00 C ATOM 655 O VAL A 46 10.640 1.499 -0.527 1.00 0.00 O ATOM 656 CB VAL A 46 7.466 0.503 -1.061 1.00 0.00 C ATOM 657 CG1 VAL A 46 6.025 0.369 -0.593 1.00 0.00 C ATOM 658 CG2 VAL A 46 7.545 1.311 -2.348 1.00 0.00 C ATOM 0 H VAL A 46 8.308 3.017 -0.917 1.00 0.00 H new ATOM 0 HA VAL A 46 7.977 0.822 1.013 1.00 0.00 H new ATOM 0 HB VAL A 46 7.851 -0.496 -1.262 1.00 0.00 H new ATOM 0 HG11 VAL A 46 5.428 -0.090 -1.381 1.00 0.00 H new ATOM 0 HG12 VAL A 46 5.989 -0.255 0.300 1.00 0.00 H new ATOM 0 HG13 VAL A 46 5.624 1.356 -0.362 1.00 0.00 H new ATOM 0 HG21 VAL A 46 6.927 0.840 -3.112 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.186 2.324 -2.164 1.00 0.00 H new ATOM 0 HG23 VAL A 46 8.579 1.349 -2.691 1.00 0.00 H new ATOM 668 N ARG A 47 10.040 -0.569 0.126 1.00 0.00 N ATOM 669 CA ARG A 47 11.384 -1.120 -0.008 1.00 0.00 C ATOM 670 C ARG A 47 11.365 -2.405 -0.829 1.00 0.00 C ATOM 671 O ARG A 47 10.614 -3.334 -0.531 1.00 0.00 O ATOM 672 CB ARG A 47 11.986 -1.392 1.372 1.00 0.00 C ATOM 673 CG ARG A 47 13.322 -2.115 1.322 1.00 0.00 C ATOM 674 CD ARG A 47 13.562 -2.929 2.583 1.00 0.00 C ATOM 675 NE ARG A 47 13.869 -2.082 3.732 1.00 0.00 N ATOM 676 CZ ARG A 47 14.140 -2.556 4.943 1.00 0.00 C ATOM 677 NH1 ARG A 47 14.143 -3.864 5.161 1.00 0.00 N ATOM 678 NH2 ARG A 47 14.410 -1.721 5.938 1.00 0.00 N ATOM 0 H ARG A 47 9.339 -1.239 0.441 1.00 0.00 H new ATOM 0 HA ARG A 47 12.001 -0.387 -0.528 1.00 0.00 H new ATOM 0 HB2 ARG A 47 12.114 -0.445 1.896 1.00 0.00 H new ATOM 0 HB3 ARG A 47 11.283 -1.986 1.955 1.00 0.00 H new ATOM 0 HG2 ARG A 47 13.349 -2.772 0.453 1.00 0.00 H new ATOM 0 HG3 ARG A 47 14.125 -1.389 1.198 1.00 0.00 H new ATOM 0 HD2 ARG A 47 12.678 -3.529 2.801 1.00 0.00 H new ATOM 0 HD3 ARG A 47 14.385 -3.624 2.415 1.00 0.00 H new ATOM 0 HE ARG A 47 13.876 -1.071 3.597 1.00 0.00 H new ATOM 0 HH11 ARG A 47 13.937 -4.509 4.398 1.00 0.00 H new ATOM 0 HH12 ARG A 47 14.351 -4.225 6.092 1.00 0.00 H new ATOM 0 HH21 ARG A 47 14.410 -0.714 5.773 1.00 0.00 H new ATOM 0 HH22 ARG A 47 14.618 -2.086 6.868 1.00 0.00 H new ATOM 692 N PHE A 48 12.196 -2.452 -1.865 1.00 0.00 N ATOM 693 CA PHE A 48 12.274 -3.622 -2.731 1.00 0.00 C ATOM 694 C PHE A 48 13.687 -4.199 -2.740 1.00 0.00 C ATOM 695 O PHE A 48 14.563 -3.713 -3.455 1.00 0.00 O ATOM 696 CB PHE A 48 11.850 -3.259 -4.155 1.00 0.00 C ATOM 697 CG PHE A 48 11.838 -4.431 -5.094 1.00 0.00 C ATOM 698 CD1 PHE A 48 11.069 -5.550 -4.817 1.00 0.00 C ATOM 699 CD2 PHE A 48 12.594 -4.414 -6.255 1.00 0.00 C ATOM 700 CE1 PHE A 48 11.056 -6.630 -5.679 1.00 0.00 C ATOM 701 CE2 PHE A 48 12.585 -5.491 -7.121 1.00 0.00 C ATOM 702 CZ PHE A 48 11.814 -6.600 -6.833 1.00 0.00 C ATOM 0 H PHE A 48 12.825 -1.693 -2.125 1.00 0.00 H new ATOM 0 HA PHE A 48 11.594 -4.378 -2.339 1.00 0.00 H new ATOM 0 HB2 PHE A 48 10.855 -2.816 -4.127 1.00 0.00 H new ATOM 0 HB3 PHE A 48 12.527 -2.499 -4.544 1.00 0.00 H new ATOM 0 HD1 PHE A 48 10.473 -5.578 -3.917 1.00 0.00 H new ATOM 0 HD2 PHE A 48 13.198 -3.549 -6.486 1.00 0.00 H new ATOM 0 HE1 PHE A 48 10.454 -7.497 -5.450 1.00 0.00 H new ATOM 0 HE2 PHE A 48 13.180 -5.465 -8.022 1.00 0.00 H new ATOM 0 HZ PHE A 48 11.804 -7.442 -7.509 1.00 0.00 H new ATOM 712 N GLY A 49 13.901 -5.238 -1.939 1.00 0.00 N ATOM 713 CA GLY A 49 15.209 -5.864 -1.869 1.00 0.00 C ATOM 714 C GLY A 49 16.219 -5.015 -1.122 1.00 0.00 C ATOM 715 O GLY A 49 16.283 -5.054 0.106 1.00 0.00 O ATOM 0 H GLY A 49 13.192 -5.658 -1.337 1.00 0.00 H new ATOM 0 HA2 GLY A 49 15.119 -6.833 -1.377 1.00 0.00 H new ATOM 0 HA3 GLY A 49 15.573 -6.052 -2.879 1.00 0.00 H new ATOM 719 N GLU A 50 17.009 -4.247 -1.865 1.00 0.00 N ATOM 720 CA GLU A 50 18.022 -3.387 -1.264 1.00 0.00 C ATOM 721 C GLU A 50 17.827 -1.935 -1.693 1.00 0.00 C ATOM 722 O GLU A 50 18.723 -1.104 -1.537 1.00 0.00 O ATOM 723 CB GLU A 50 19.423 -3.862 -1.655 1.00 0.00 C ATOM 724 CG GLU A 50 19.692 -5.316 -1.308 1.00 0.00 C ATOM 725 CD GLU A 50 21.092 -5.757 -1.686 1.00 0.00 C ATOM 726 OE1 GLU A 50 21.410 -5.756 -2.893 1.00 0.00 O ATOM 727 OE2 GLU A 50 21.871 -6.104 -0.773 1.00 0.00 O ATOM 0 H GLU A 50 16.967 -4.202 -2.883 1.00 0.00 H new ATOM 0 HA GLU A 50 17.915 -3.445 -0.181 1.00 0.00 H new ATOM 0 HB2 GLU A 50 19.559 -3.722 -2.727 1.00 0.00 H new ATOM 0 HB3 GLU A 50 20.162 -3.235 -1.156 1.00 0.00 H new ATOM 0 HG2 GLU A 50 19.545 -5.463 -0.238 1.00 0.00 H new ATOM 0 HG3 GLU A 50 18.966 -5.948 -1.819 1.00 0.00 H new ATOM 734 N LEU A 51 16.651 -1.637 -2.235 1.00 0.00 N ATOM 735 CA LEU A 51 16.337 -0.287 -2.687 1.00 0.00 C ATOM 736 C LEU A 51 15.057 0.223 -2.033 1.00 0.00 C ATOM 737 O LEU A 51 14.200 -0.562 -1.631 1.00 0.00 O ATOM 738 CB LEU A 51 16.191 -0.258 -4.209 1.00 0.00 C ATOM 739 CG LEU A 51 17.440 -0.629 -5.010 1.00 0.00 C ATOM 740 CD1 LEU A 51 17.088 -0.861 -6.471 1.00 0.00 C ATOM 741 CD2 LEU A 51 18.498 0.458 -4.881 1.00 0.00 C ATOM 0 H LEU A 51 15.899 -2.313 -2.372 1.00 0.00 H new ATOM 0 HA LEU A 51 17.158 0.367 -2.394 1.00 0.00 H new ATOM 0 HB2 LEU A 51 15.388 -0.939 -4.490 1.00 0.00 H new ATOM 0 HB3 LEU A 51 15.878 0.743 -4.505 1.00 0.00 H new ATOM 0 HG LEU A 51 17.847 -1.555 -4.604 1.00 0.00 H new ATOM 0 HD11 LEU A 51 17.989 -1.124 -7.025 1.00 0.00 H new ATOM 0 HD12 LEU A 51 16.366 -1.674 -6.547 1.00 0.00 H new ATOM 0 HD13 LEU A 51 16.657 0.048 -6.890 1.00 0.00 H new ATOM 0 HD21 LEU A 51 19.380 0.178 -5.457 1.00 0.00 H new ATOM 0 HD22 LEU A 51 18.101 1.399 -5.261 1.00 0.00 H new ATOM 0 HD23 LEU A 51 18.772 0.576 -3.833 1.00 0.00 H new ATOM 753 N GLU A 52 14.935 1.543 -1.932 1.00 0.00 N ATOM 754 CA GLU A 52 13.759 2.157 -1.327 1.00 0.00 C ATOM 755 C GLU A 52 13.241 3.305 -2.188 1.00 0.00 C ATOM 756 O GLU A 52 13.976 4.241 -2.502 1.00 0.00 O ATOM 757 CB GLU A 52 14.087 2.666 0.078 1.00 0.00 C ATOM 758 CG GLU A 52 14.083 1.576 1.137 1.00 0.00 C ATOM 759 CD GLU A 52 15.019 1.880 2.290 1.00 0.00 C ATOM 760 OE1 GLU A 52 15.041 3.042 2.747 1.00 0.00 O ATOM 761 OE2 GLU A 52 15.729 0.955 2.737 1.00 0.00 O ATOM 0 H GLU A 52 15.636 2.207 -2.261 1.00 0.00 H new ATOM 0 HA GLU A 52 12.980 1.398 -1.257 1.00 0.00 H new ATOM 0 HB2 GLU A 52 15.067 3.143 0.063 1.00 0.00 H new ATOM 0 HB3 GLU A 52 13.364 3.433 0.355 1.00 0.00 H new ATOM 0 HG2 GLU A 52 13.070 1.450 1.520 1.00 0.00 H new ATOM 0 HG3 GLU A 52 14.371 0.629 0.680 1.00 0.00 H new ATOM 768 N GLY A 53 11.970 3.226 -2.569 1.00 0.00 N ATOM 769 CA GLY A 53 11.375 4.264 -3.391 1.00 0.00 C ATOM 770 C GLY A 53 9.979 4.638 -2.932 1.00 0.00 C ATOM 771 O GLY A 53 9.339 3.887 -2.196 1.00 0.00 O ATOM 0 H GLY A 53 11.341 2.461 -2.323 1.00 0.00 H new ATOM 0 HA2 GLY A 53 12.011 5.149 -3.369 1.00 0.00 H new ATOM 0 HA3 GLY A 53 11.335 3.925 -4.426 1.00 0.00 H new ATOM 775 N TRP A 54 9.507 5.800 -3.367 1.00 0.00 N ATOM 776 CA TRP A 54 8.179 6.273 -2.995 1.00 0.00 C ATOM 777 C TRP A 54 7.138 5.831 -4.018 1.00 0.00 C ATOM 778 O TRP A 54 7.109 6.329 -5.143 1.00 0.00 O ATOM 779 CB TRP A 54 8.174 7.797 -2.870 1.00 0.00 C ATOM 780 CG TRP A 54 8.958 8.299 -1.695 1.00 0.00 C ATOM 781 CD1 TRP A 54 10.269 8.684 -1.689 1.00 0.00 C ATOM 782 CD2 TRP A 54 8.482 8.469 -0.356 1.00 0.00 C ATOM 783 NE1 TRP A 54 10.636 9.082 -0.426 1.00 0.00 N ATOM 784 CE2 TRP A 54 9.557 8.961 0.410 1.00 0.00 C ATOM 785 CE3 TRP A 54 7.251 8.255 0.271 1.00 0.00 C ATOM 786 CZ2 TRP A 54 9.437 9.240 1.768 1.00 0.00 C ATOM 787 CZ3 TRP A 54 7.134 8.533 1.620 1.00 0.00 C ATOM 788 CH2 TRP A 54 8.221 9.021 2.356 1.00 0.00 C ATOM 0 H TRP A 54 10.024 6.432 -3.978 1.00 0.00 H new ATOM 0 HA TRP A 54 7.922 5.836 -2.030 1.00 0.00 H new ATOM 0 HB2 TRP A 54 8.583 8.231 -3.783 1.00 0.00 H new ATOM 0 HB3 TRP A 54 7.144 8.144 -2.786 1.00 0.00 H new ATOM 0 HD1 TRP A 54 10.921 8.677 -2.550 1.00 0.00 H new ATOM 0 HE1 TRP A 54 11.562 9.414 -0.155 1.00 0.00 H new ATOM 0 HE3 TRP A 54 6.407 7.879 -0.288 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 10.274 9.616 2.338 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 6.188 8.371 2.115 1.00 0.00 H new ATOM 0 HH2 TRP A 54 8.097 9.229 3.409 1.00 0.00 H new ATOM 799 N ALA A 55 6.283 4.894 -3.619 1.00 0.00 N ATOM 800 CA ALA A 55 5.239 4.388 -4.501 1.00 0.00 C ATOM 801 C ALA A 55 3.857 4.806 -4.011 1.00 0.00 C ATOM 802 O ALA A 55 3.597 4.893 -2.811 1.00 0.00 O ATOM 803 CB ALA A 55 5.328 2.873 -4.608 1.00 0.00 C ATOM 0 H ALA A 55 6.293 4.471 -2.691 1.00 0.00 H new ATOM 0 HA ALA A 55 5.391 4.820 -5.490 1.00 0.00 H new ATOM 0 HB1 ALA A 55 4.542 2.508 -5.270 1.00 0.00 H new ATOM 0 HB2 ALA A 55 6.301 2.593 -5.011 1.00 0.00 H new ATOM 0 HB3 ALA A 55 5.204 2.431 -3.620 1.00 0.00 H new ATOM 809 N PRO A 56 2.947 5.072 -4.961 1.00 0.00 N ATOM 810 CA PRO A 56 1.576 5.486 -4.650 1.00 0.00 C ATOM 811 C PRO A 56 0.753 4.355 -4.041 1.00 0.00 C ATOM 812 O PRO A 56 0.837 3.208 -4.479 1.00 0.00 O ATOM 813 CB PRO A 56 1.008 5.885 -6.014 1.00 0.00 C ATOM 814 CG PRO A 56 1.809 5.109 -7.000 1.00 0.00 C ATOM 815 CD PRO A 56 3.188 4.989 -6.411 1.00 0.00 C ATOM 0 HA PRO A 56 1.550 6.287 -3.911 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -0.052 5.643 -6.087 1.00 0.00 H new ATOM 0 HB3 PRO A 56 1.103 6.958 -6.184 1.00 0.00 H new ATOM 0 HG2 PRO A 56 1.371 4.126 -7.171 1.00 0.00 H new ATOM 0 HG3 PRO A 56 1.839 5.617 -7.964 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.662 4.047 -6.686 1.00 0.00 H new ATOM 0 HD3 PRO A 56 3.843 5.789 -6.756 1.00 0.00 H new ATOM 823 N SER A 57 -0.041 4.686 -3.028 1.00 0.00 N ATOM 824 CA SER A 57 -0.877 3.698 -2.357 1.00 0.00 C ATOM 825 C SER A 57 -1.913 3.121 -3.316 1.00 0.00 C ATOM 826 O SER A 57 -2.591 2.143 -3.001 1.00 0.00 O ATOM 827 CB SER A 57 -1.576 4.325 -1.150 1.00 0.00 C ATOM 828 OG SER A 57 -2.639 5.170 -1.558 1.00 0.00 O ATOM 0 H SER A 57 -0.123 5.631 -2.654 1.00 0.00 H new ATOM 0 HA SER A 57 -0.234 2.887 -2.014 1.00 0.00 H new ATOM 0 HB2 SER A 57 -1.961 3.539 -0.500 1.00 0.00 H new ATOM 0 HB3 SER A 57 -0.856 4.898 -0.566 1.00 0.00 H new ATOM 0 HG SER A 57 -3.071 5.557 -0.768 1.00 0.00 H new ATOM 834 N HIS A 58 -2.029 3.733 -4.490 1.00 0.00 N ATOM 835 CA HIS A 58 -2.982 3.281 -5.498 1.00 0.00 C ATOM 836 C HIS A 58 -2.550 1.944 -6.093 1.00 0.00 C ATOM 837 O HIS A 58 -3.385 1.112 -6.447 1.00 0.00 O ATOM 838 CB HIS A 58 -3.119 4.325 -6.606 1.00 0.00 C ATOM 839 CG HIS A 58 -3.466 5.692 -6.101 1.00 0.00 C ATOM 840 ND1 HIS A 58 -2.579 6.748 -6.118 1.00 0.00 N ATOM 841 CD2 HIS A 58 -4.611 6.174 -5.564 1.00 0.00 C ATOM 842 CE1 HIS A 58 -3.163 7.819 -5.612 1.00 0.00 C ATOM 843 NE2 HIS A 58 -4.397 7.498 -5.269 1.00 0.00 N ATOM 0 H HIS A 58 -1.475 4.543 -4.767 1.00 0.00 H new ATOM 0 HA HIS A 58 -3.949 3.148 -5.014 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.183 4.379 -7.161 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -3.887 4.000 -7.307 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -5.523 5.620 -5.398 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -2.708 8.792 -5.498 1.00 0.00 H new ATOM 0 HE2 HIS A 58 -5.080 8.131 -4.853 1.00 0.00 H new ATOM 852 N TYR A 59 -1.241 1.746 -6.201 1.00 0.00 N ATOM 853 CA TYR A 59 -0.698 0.512 -6.756 1.00 0.00 C ATOM 854 C TYR A 59 -0.660 -0.590 -5.701 1.00 0.00 C ATOM 855 O TYR A 59 -0.967 -1.748 -5.985 1.00 0.00 O ATOM 856 CB TYR A 59 0.708 0.752 -7.309 1.00 0.00 C ATOM 857 CG TYR A 59 0.726 1.561 -8.586 1.00 0.00 C ATOM 858 CD1 TYR A 59 0.127 2.814 -8.646 1.00 0.00 C ATOM 859 CD2 TYR A 59 1.341 1.074 -9.733 1.00 0.00 C ATOM 860 CE1 TYR A 59 0.140 3.557 -9.811 1.00 0.00 C ATOM 861 CE2 TYR A 59 1.360 1.810 -10.901 1.00 0.00 C ATOM 862 CZ TYR A 59 0.758 3.051 -10.935 1.00 0.00 C ATOM 863 OH TYR A 59 0.775 3.788 -12.098 1.00 0.00 O ATOM 0 H TYR A 59 -0.536 2.424 -5.912 1.00 0.00 H new ATOM 0 HA TYR A 59 -1.351 0.191 -7.568 1.00 0.00 H new ATOM 0 HB2 TYR A 59 1.303 1.266 -6.554 1.00 0.00 H new ATOM 0 HB3 TYR A 59 1.187 -0.210 -7.491 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -0.357 3.214 -7.767 1.00 0.00 H new ATOM 0 HD2 TYR A 59 1.812 0.103 -9.710 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -0.331 4.528 -9.841 1.00 0.00 H new ATOM 0 HE2 TYR A 59 1.843 1.417 -11.783 1.00 0.00 H new ATOM 0 HH TYR A 59 1.251 3.289 -12.794 1.00 0.00 H new ATOM 873 N LEU A 60 -0.282 -0.220 -4.483 1.00 0.00 N ATOM 874 CA LEU A 60 -0.205 -1.176 -3.383 1.00 0.00 C ATOM 875 C LEU A 60 -1.595 -1.654 -2.978 1.00 0.00 C ATOM 876 O LEU A 60 -2.551 -0.879 -2.968 1.00 0.00 O ATOM 877 CB LEU A 60 0.500 -0.544 -2.181 1.00 0.00 C ATOM 878 CG LEU A 60 1.905 0.004 -2.439 1.00 0.00 C ATOM 879 CD1 LEU A 60 2.367 0.857 -1.268 1.00 0.00 C ATOM 880 CD2 LEU A 60 2.883 -1.134 -2.692 1.00 0.00 C ATOM 0 H LEU A 60 -0.024 0.734 -4.232 1.00 0.00 H new ATOM 0 HA LEU A 60 0.370 -2.037 -3.723 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -0.122 0.269 -1.806 1.00 0.00 H new ATOM 0 HB3 LEU A 60 0.562 -1.290 -1.388 1.00 0.00 H new ATOM 0 HG LEU A 60 1.872 0.632 -3.329 1.00 0.00 H new ATOM 0 HD11 LEU A 60 3.368 1.239 -1.468 1.00 0.00 H new ATOM 0 HD12 LEU A 60 1.680 1.693 -1.133 1.00 0.00 H new ATOM 0 HD13 LEU A 60 2.384 0.252 -0.362 1.00 0.00 H new ATOM 0 HD21 LEU A 60 3.877 -0.726 -2.874 1.00 0.00 H new ATOM 0 HD22 LEU A 60 2.913 -1.788 -1.821 1.00 0.00 H new ATOM 0 HD23 LEU A 60 2.560 -1.704 -3.563 1.00 0.00 H new ATOM 892 N VAL A 61 -1.700 -2.936 -2.641 1.00 0.00 N ATOM 893 CA VAL A 61 -2.973 -3.517 -2.232 1.00 0.00 C ATOM 894 C VAL A 61 -3.152 -3.436 -0.720 1.00 0.00 C ATOM 895 O VAL A 61 -2.691 -4.307 0.019 1.00 0.00 O ATOM 896 CB VAL A 61 -3.086 -4.988 -2.673 1.00 0.00 C ATOM 897 CG1 VAL A 61 -4.351 -5.618 -2.112 1.00 0.00 C ATOM 898 CG2 VAL A 61 -3.056 -5.093 -4.190 1.00 0.00 C ATOM 0 H VAL A 61 -0.919 -3.592 -2.643 1.00 0.00 H new ATOM 0 HA VAL A 61 -3.757 -2.938 -2.720 1.00 0.00 H new ATOM 0 HB VAL A 61 -2.230 -5.535 -2.277 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -4.414 -6.657 -2.434 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -4.326 -5.577 -1.023 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -5.222 -5.072 -2.476 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -3.137 -6.139 -4.484 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -3.891 -4.532 -4.610 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -2.118 -4.682 -4.565 1.00 0.00 H new