USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 351 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 Single : A 57 SER OG : rot 8:sc= 1.06 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 LYS NZ :NH3+ 163:sc= 1.17 (180deg=0.414) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 TYR OH : rot 180:sc= 0 USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 THR OG1 : rot 180:sc= 0 USER MOD Single : A 83 THR OG1 : rot 180:sc= 0 USER MOD Single : A 87 GLN : amide:sc= -0.304 K(o=-0.3,f=-2.1!) USER MOD Single : A 89 ASN : amide:sc=-0.00314 X(o=-0.0031,f=0) USER MOD Single : A 92 SER OG : rot 180:sc= 0 USER MOD Single : A 93 THR OG1 : rot 180:sc= 0 USER MOD Single : A 98 TYR OH : rot 180:sc= 0 USER MOD Single : A 99 GLN :FLIP amide:sc= -0.056 F(o=-1.2,f=-0.056) USER MOD Single : A 100 GLN : amide:sc= -1.06 K(o=-1.1,f=-3.1!) USER MOD Single : A 101 GLN : amide:sc= 0.0853 X(o=0.085,f=-0.33) USER MOD ----------------------------------------------------------------- ATOM 65 N ALA A 53 15.311 0.858 -0.409 1.00 0.00 N ATOM 66 CA ALA A 53 13.905 0.688 -0.738 1.00 0.00 C ATOM 67 C ALA A 53 13.052 1.564 0.163 1.00 0.00 C ATOM 68 O ALA A 53 12.723 1.184 1.288 1.00 0.00 O ATOM 69 CB ALA A 53 13.468 -0.764 -0.614 1.00 0.00 C ATOM 0 HA ALA A 53 13.769 0.989 -1.777 1.00 0.00 H new ATOM 0 HB1 ALA A 53 12.411 -0.849 -0.868 1.00 0.00 H new ATOM 0 HB2 ALA A 53 14.056 -1.380 -1.295 1.00 0.00 H new ATOM 0 HB3 ALA A 53 13.623 -1.105 0.410 1.00 0.00 H new ATOM 75 N VAL A 54 12.722 2.745 -0.322 1.00 0.00 N ATOM 76 CA VAL A 54 11.853 3.649 0.410 1.00 0.00 C ATOM 77 C VAL A 54 10.452 3.636 -0.182 1.00 0.00 C ATOM 78 O VAL A 54 10.259 3.964 -1.356 1.00 0.00 O ATOM 79 CB VAL A 54 12.402 5.090 0.409 1.00 0.00 C ATOM 80 CG1 VAL A 54 11.442 6.031 1.120 1.00 0.00 C ATOM 81 CG2 VAL A 54 13.776 5.130 1.062 1.00 0.00 C ATOM 0 H VAL A 54 13.043 3.103 -1.222 1.00 0.00 H new ATOM 0 HA VAL A 54 11.814 3.299 1.442 1.00 0.00 H new ATOM 0 HB VAL A 54 12.499 5.423 -0.624 1.00 0.00 H new ATOM 0 HG11 VAL A 54 11.848 7.042 1.108 1.00 0.00 H new ATOM 0 HG12 VAL A 54 10.478 6.021 0.611 1.00 0.00 H new ATOM 0 HG13 VAL A 54 11.310 5.705 2.152 1.00 0.00 H new ATOM 0 HG21 VAL A 54 14.153 6.153 1.055 1.00 0.00 H new ATOM 0 HG22 VAL A 54 13.700 4.778 2.091 1.00 0.00 H new ATOM 0 HG23 VAL A 54 14.461 4.487 0.508 1.00 0.00 H new ATOM 91 N ALA A 55 9.490 3.203 0.623 1.00 0.00 N ATOM 92 CA ALA A 55 8.089 3.245 0.239 1.00 0.00 C ATOM 93 C ALA A 55 7.616 4.687 0.132 1.00 0.00 C ATOM 94 O ALA A 55 7.531 5.400 1.135 1.00 0.00 O ATOM 95 CB ALA A 55 7.249 2.482 1.253 1.00 0.00 C ATOM 0 H ALA A 55 9.659 2.817 1.552 1.00 0.00 H new ATOM 0 HA ALA A 55 7.974 2.772 -0.736 1.00 0.00 H new ATOM 0 HB1 ALA A 55 6.200 2.518 0.958 1.00 0.00 H new ATOM 0 HB2 ALA A 55 7.579 1.444 1.292 1.00 0.00 H new ATOM 0 HB3 ALA A 55 7.365 2.936 2.237 1.00 0.00 H new ATOM 101 N GLU A 56 7.322 5.114 -1.088 1.00 0.00 N ATOM 102 CA GLU A 56 6.900 6.482 -1.330 1.00 0.00 C ATOM 103 C GLU A 56 5.444 6.676 -0.936 1.00 0.00 C ATOM 104 O GLU A 56 5.137 7.510 -0.087 1.00 0.00 O ATOM 105 CB GLU A 56 7.112 6.839 -2.803 1.00 0.00 C ATOM 106 CG GLU A 56 8.577 6.913 -3.196 1.00 0.00 C ATOM 107 CD GLU A 56 9.282 8.091 -2.554 1.00 0.00 C ATOM 108 OE1 GLU A 56 9.736 7.971 -1.396 1.00 0.00 O ATOM 109 OE2 GLU A 56 9.378 9.153 -3.202 1.00 0.00 O ATOM 0 H GLU A 56 7.369 4.531 -1.924 1.00 0.00 H new ATOM 0 HA GLU A 56 7.505 7.148 -0.715 1.00 0.00 H new ATOM 0 HB2 GLU A 56 6.613 6.097 -3.426 1.00 0.00 H new ATOM 0 HB3 GLU A 56 6.638 7.799 -3.009 1.00 0.00 H new ATOM 0 HG2 GLU A 56 9.077 5.989 -2.904 1.00 0.00 H new ATOM 0 HG3 GLU A 56 8.657 6.990 -4.280 1.00 0.00 H new ATOM 116 N SER A 57 4.564 5.881 -1.529 1.00 0.00 N ATOM 117 CA SER A 57 3.133 5.948 -1.250 1.00 0.00 C ATOM 118 C SER A 57 2.426 4.743 -1.862 1.00 0.00 C ATOM 119 O SER A 57 3.014 3.999 -2.648 1.00 0.00 O ATOM 120 CB SER A 57 2.523 7.242 -1.811 1.00 0.00 C ATOM 121 OG SER A 57 2.912 8.379 -1.059 1.00 0.00 O ATOM 0 H SER A 57 4.820 5.172 -2.216 1.00 0.00 H new ATOM 0 HA SER A 57 2.997 5.941 -0.168 1.00 0.00 H new ATOM 0 HB2 SER A 57 2.833 7.369 -2.848 1.00 0.00 H new ATOM 0 HB3 SER A 57 1.436 7.161 -1.811 1.00 0.00 H new ATOM 0 HG SER A 57 3.601 8.123 -0.411 1.00 0.00 H new ATOM 127 N VAL A 58 1.171 4.550 -1.480 1.00 0.00 N ATOM 128 CA VAL A 58 0.357 3.465 -2.012 1.00 0.00 C ATOM 129 C VAL A 58 -0.491 3.966 -3.177 1.00 0.00 C ATOM 130 O VAL A 58 -1.055 5.059 -3.115 1.00 0.00 O ATOM 131 CB VAL A 58 -0.553 2.870 -0.914 1.00 0.00 C ATOM 132 CG1 VAL A 58 -1.641 1.995 -1.508 1.00 0.00 C ATOM 133 CG2 VAL A 58 0.268 2.067 0.077 1.00 0.00 C ATOM 0 H VAL A 58 0.691 5.136 -0.797 1.00 0.00 H new ATOM 0 HA VAL A 58 1.025 2.681 -2.368 1.00 0.00 H new ATOM 0 HB VAL A 58 -1.030 3.702 -0.396 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -2.262 1.593 -0.708 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -2.258 2.589 -2.183 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -1.186 1.173 -2.061 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -0.388 1.655 0.844 1.00 0.00 H new ATOM 0 HG22 VAL A 58 0.773 1.254 -0.444 1.00 0.00 H new ATOM 0 HG23 VAL A 58 1.010 2.715 0.544 1.00 0.00 H new ATOM 143 N ILE A 59 -0.560 3.179 -4.247 1.00 0.00 N ATOM 144 CA ILE A 59 -1.330 3.571 -5.427 1.00 0.00 C ATOM 145 C ILE A 59 -2.297 2.465 -5.854 1.00 0.00 C ATOM 146 O ILE A 59 -2.943 2.562 -6.895 1.00 0.00 O ATOM 147 CB ILE A 59 -0.419 3.948 -6.631 1.00 0.00 C ATOM 148 CG1 ILE A 59 0.144 2.703 -7.342 1.00 0.00 C ATOM 149 CG2 ILE A 59 0.719 4.854 -6.186 1.00 0.00 C ATOM 150 CD1 ILE A 59 1.002 1.812 -6.473 1.00 0.00 C ATOM 0 H ILE A 59 -0.097 2.273 -4.323 1.00 0.00 H new ATOM 0 HA ILE A 59 -1.897 4.455 -5.136 1.00 0.00 H new ATOM 0 HB ILE A 59 -1.043 4.485 -7.345 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -0.688 2.116 -7.730 1.00 0.00 H new ATOM 0 HG13 ILE A 59 0.733 3.027 -8.200 1.00 0.00 H new ATOM 0 HG21 ILE A 59 1.342 5.104 -7.045 1.00 0.00 H new ATOM 0 HG22 ILE A 59 0.309 5.768 -5.756 1.00 0.00 H new ATOM 0 HG23 ILE A 59 1.322 4.340 -5.438 1.00 0.00 H new ATOM 0 HD11 ILE A 59 1.353 0.962 -7.058 1.00 0.00 H new ATOM 0 HD12 ILE A 59 1.858 2.378 -6.105 1.00 0.00 H new ATOM 0 HD13 ILE A 59 0.414 1.453 -5.628 1.00 0.00 H new ATOM 162 N GLY A 60 -2.398 1.420 -5.048 1.00 0.00 N ATOM 163 CA GLY A 60 -3.272 0.314 -5.388 1.00 0.00 C ATOM 164 C GLY A 60 -3.836 -0.367 -4.159 1.00 0.00 C ATOM 165 O GLY A 60 -3.187 -0.394 -3.115 1.00 0.00 O ATOM 0 H GLY A 60 -1.893 1.316 -4.168 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -4.091 0.678 -6.008 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -2.720 -0.413 -5.983 1.00 0.00 H new ATOM 169 N LYS A 61 -5.030 -0.928 -4.286 1.00 0.00 N ATOM 170 CA LYS A 61 -5.721 -1.540 -3.160 1.00 0.00 C ATOM 171 C LYS A 61 -6.494 -2.775 -3.595 1.00 0.00 C ATOM 172 O LYS A 61 -7.307 -2.709 -4.519 1.00 0.00 O ATOM 173 CB LYS A 61 -6.694 -0.543 -2.537 1.00 0.00 C ATOM 174 CG LYS A 61 -7.552 -1.143 -1.438 1.00 0.00 C ATOM 175 CD LYS A 61 -8.655 -0.194 -1.013 1.00 0.00 C ATOM 176 CE LYS A 61 -9.553 -0.830 0.034 1.00 0.00 C ATOM 177 NZ LYS A 61 -10.716 0.034 0.363 1.00 0.00 N ATOM 0 H LYS A 61 -5.544 -0.972 -5.166 1.00 0.00 H new ATOM 0 HA LYS A 61 -4.967 -1.833 -2.429 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -6.131 0.297 -2.130 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -7.343 -0.144 -3.317 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -7.990 -2.078 -1.787 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -6.927 -1.384 -0.578 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -8.217 0.721 -0.613 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -9.249 0.090 -1.882 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -9.908 -1.794 -0.329 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -8.976 -1.023 0.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -11.305 -0.435 1.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -10.378 0.945 0.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -11.281 0.197 -0.495 1.00 0.00 H new ATOM 191 N ARG A 62 -6.242 -3.896 -2.937 1.00 0.00 N ATOM 192 CA ARG A 62 -7.018 -5.100 -3.173 1.00 0.00 C ATOM 193 C ARG A 62 -7.396 -5.784 -1.867 1.00 0.00 C ATOM 194 O ARG A 62 -6.537 -6.286 -1.138 1.00 0.00 O ATOM 195 CB ARG A 62 -6.267 -6.084 -4.076 1.00 0.00 C ATOM 196 CG ARG A 62 -6.283 -5.710 -5.553 1.00 0.00 C ATOM 197 CD ARG A 62 -7.703 -5.491 -6.054 1.00 0.00 C ATOM 198 NE ARG A 62 -8.581 -6.611 -5.720 1.00 0.00 N ATOM 199 CZ ARG A 62 -9.861 -6.482 -5.381 1.00 0.00 C ATOM 200 NH1 ARG A 62 -10.442 -5.285 -5.379 1.00 0.00 N ATOM 201 NH2 ARG A 62 -10.563 -7.557 -5.051 1.00 0.00 N ATOM 0 H ARG A 62 -5.507 -3.996 -2.237 1.00 0.00 H new ATOM 0 HA ARG A 62 -7.932 -4.791 -3.681 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -5.232 -6.151 -3.740 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -6.705 -7.075 -3.958 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -5.697 -4.804 -5.707 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -5.808 -6.499 -6.135 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -8.103 -4.575 -5.620 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -7.689 -5.352 -7.135 1.00 0.00 H new ATOM 0 HE ARG A 62 -8.187 -7.551 -5.749 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -9.906 -4.457 -5.639 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -11.424 -5.195 -5.118 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -10.121 -8.476 -5.058 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -11.545 -7.465 -4.790 1.00 0.00 H new ATOM 215 N VAL A 63 -8.686 -5.778 -1.573 1.00 0.00 N ATOM 216 CA VAL A 63 -9.229 -6.542 -0.461 1.00 0.00 C ATOM 217 C VAL A 63 -9.659 -7.910 -0.971 1.00 0.00 C ATOM 218 O VAL A 63 -10.397 -8.005 -1.953 1.00 0.00 O ATOM 219 CB VAL A 63 -10.443 -5.838 0.187 1.00 0.00 C ATOM 220 CG1 VAL A 63 -10.990 -6.657 1.350 1.00 0.00 C ATOM 221 CG2 VAL A 63 -10.069 -4.437 0.645 1.00 0.00 C ATOM 0 H VAL A 63 -9.383 -5.247 -2.095 1.00 0.00 H new ATOM 0 HA VAL A 63 -8.453 -6.634 0.299 1.00 0.00 H new ATOM 0 HB VAL A 63 -11.227 -5.755 -0.565 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -11.844 -6.140 1.789 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -11.305 -7.636 0.989 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -10.213 -6.781 2.105 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -10.937 -3.958 1.098 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -9.264 -4.496 1.377 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -9.738 -3.850 -0.212 1.00 0.00 H new ATOM 231 N GLY A 64 -9.187 -8.962 -0.323 1.00 0.00 N ATOM 232 CA GLY A 64 -9.488 -10.300 -0.783 1.00 0.00 C ATOM 233 C GLY A 64 -10.913 -10.718 -0.490 1.00 0.00 C ATOM 234 O GLY A 64 -11.350 -10.703 0.660 1.00 0.00 O ATOM 0 H GLY A 64 -8.602 -8.914 0.511 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -9.312 -10.358 -1.857 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -8.804 -11.004 -0.309 1.00 0.00 H new ATOM 238 N ASP A 65 -11.628 -11.113 -1.535 1.00 0.00 N ATOM 239 CA ASP A 65 -13.004 -11.581 -1.404 1.00 0.00 C ATOM 240 C ASP A 65 -13.009 -13.010 -0.887 1.00 0.00 C ATOM 241 O ASP A 65 -13.989 -13.479 -0.308 1.00 0.00 O ATOM 242 CB ASP A 65 -13.731 -11.529 -2.754 1.00 0.00 C ATOM 243 CG ASP A 65 -13.709 -10.157 -3.394 1.00 0.00 C ATOM 244 OD1 ASP A 65 -14.547 -9.304 -3.027 1.00 0.00 O ATOM 245 OD2 ASP A 65 -12.860 -9.925 -4.283 1.00 0.00 O ATOM 0 H ASP A 65 -11.275 -11.119 -2.492 1.00 0.00 H new ATOM 0 HA ASP A 65 -13.523 -10.928 -0.702 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -13.272 -12.247 -3.434 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -14.766 -11.840 -2.614 1.00 0.00 H new ATOM 250 N ASP A 66 -11.892 -13.697 -1.105 1.00 0.00 N ATOM 251 CA ASP A 66 -11.729 -15.086 -0.678 1.00 0.00 C ATOM 252 C ASP A 66 -11.282 -15.153 0.776 1.00 0.00 C ATOM 253 O ASP A 66 -11.149 -16.234 1.348 1.00 0.00 O ATOM 254 CB ASP A 66 -10.682 -15.796 -1.545 1.00 0.00 C ATOM 255 CG ASP A 66 -11.057 -15.863 -3.011 1.00 0.00 C ATOM 256 OD1 ASP A 66 -10.877 -14.850 -3.721 1.00 0.00 O ATOM 257 OD2 ASP A 66 -11.513 -16.932 -3.465 1.00 0.00 O ATOM 0 H ASP A 66 -11.077 -13.310 -1.580 1.00 0.00 H new ATOM 0 HA ASP A 66 -12.694 -15.580 -0.787 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -9.728 -15.278 -1.445 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -10.536 -16.809 -1.169 1.00 0.00 H new ATOM 262 N GLY A 67 -11.056 -13.991 1.371 1.00 0.00 N ATOM 263 CA GLY A 67 -10.458 -13.937 2.689 1.00 0.00 C ATOM 264 C GLY A 67 -9.013 -13.503 2.607 1.00 0.00 C ATOM 265 O GLY A 67 -8.310 -13.426 3.616 1.00 0.00 O ATOM 0 H GLY A 67 -11.277 -13.082 0.963 1.00 0.00 H new ATOM 0 HA2 GLY A 67 -11.015 -13.243 3.318 1.00 0.00 H new ATOM 0 HA3 GLY A 67 -10.521 -14.917 3.162 1.00 0.00 H new ATOM 269 N LYS A 68 -8.578 -13.232 1.381 1.00 0.00 N ATOM 270 CA LYS A 68 -7.241 -12.724 1.112 1.00 0.00 C ATOM 271 C LYS A 68 -7.008 -11.421 1.871 1.00 0.00 C ATOM 272 O LYS A 68 -7.895 -10.568 1.954 1.00 0.00 O ATOM 273 CB LYS A 68 -7.083 -12.510 -0.399 1.00 0.00 C ATOM 274 CG LYS A 68 -5.792 -11.824 -0.825 1.00 0.00 C ATOM 275 CD LYS A 68 -5.764 -11.632 -2.334 1.00 0.00 C ATOM 276 CE LYS A 68 -4.568 -10.809 -2.787 1.00 0.00 C ATOM 277 NZ LYS A 68 -3.274 -11.453 -2.443 1.00 0.00 N ATOM 0 H LYS A 68 -9.147 -13.360 0.544 1.00 0.00 H new ATOM 0 HA LYS A 68 -6.498 -13.446 1.451 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -7.142 -13.479 -0.895 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -7.925 -11.918 -0.756 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -5.705 -10.858 -0.328 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -4.935 -12.421 -0.512 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -5.738 -12.606 -2.822 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -6.683 -11.140 -2.653 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -4.621 -10.659 -3.865 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -4.614 -9.822 -2.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -2.512 -11.024 -3.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -3.076 -11.316 -1.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -3.327 -12.471 -2.651 1.00 0.00 H new ATOM 291 N THR A 69 -5.818 -11.296 2.435 1.00 0.00 N ATOM 292 CA THR A 69 -5.437 -10.130 3.216 1.00 0.00 C ATOM 293 C THR A 69 -5.515 -8.859 2.374 1.00 0.00 C ATOM 294 O THR A 69 -5.232 -8.881 1.175 1.00 0.00 O ATOM 295 CB THR A 69 -4.009 -10.304 3.761 1.00 0.00 C ATOM 296 OG1 THR A 69 -3.909 -11.564 4.439 1.00 0.00 O ATOM 297 CG2 THR A 69 -3.640 -9.179 4.719 1.00 0.00 C ATOM 0 H THR A 69 -5.086 -12.003 2.364 1.00 0.00 H new ATOM 0 HA THR A 69 -6.134 -10.037 4.048 1.00 0.00 H new ATOM 0 HB THR A 69 -3.316 -10.274 2.920 1.00 0.00 H new ATOM 0 HG1 THR A 69 -2.999 -11.678 4.786 1.00 0.00 H new ATOM 0 HG21 THR A 69 -2.625 -9.332 5.086 1.00 0.00 H new ATOM 0 HG22 THR A 69 -3.697 -8.224 4.197 1.00 0.00 H new ATOM 0 HG23 THR A 69 -4.333 -9.175 5.560 1.00 0.00 H new ATOM 305 N ILE A 70 -5.912 -7.758 3.004 1.00 0.00 N ATOM 306 CA ILE A 70 -6.027 -6.490 2.308 1.00 0.00 C ATOM 307 C ILE A 70 -4.637 -5.966 1.980 1.00 0.00 C ATOM 308 O ILE A 70 -3.916 -5.464 2.845 1.00 0.00 O ATOM 309 CB ILE A 70 -6.782 -5.443 3.155 1.00 0.00 C ATOM 310 CG1 ILE A 70 -8.171 -5.965 3.530 1.00 0.00 C ATOM 311 CG2 ILE A 70 -6.891 -4.125 2.396 1.00 0.00 C ATOM 312 CD1 ILE A 70 -8.973 -5.013 4.392 1.00 0.00 C ATOM 0 H ILE A 70 -6.158 -7.722 3.993 1.00 0.00 H new ATOM 0 HA ILE A 70 -6.595 -6.658 1.393 1.00 0.00 H new ATOM 0 HB ILE A 70 -6.221 -5.266 4.073 1.00 0.00 H new ATOM 0 HG12 ILE A 70 -8.730 -6.171 2.617 1.00 0.00 H new ATOM 0 HG13 ILE A 70 -8.062 -6.913 4.057 1.00 0.00 H new ATOM 0 HG21 ILE A 70 -7.426 -3.397 3.006 1.00 0.00 H new ATOM 0 HG22 ILE A 70 -5.892 -3.749 2.174 1.00 0.00 H new ATOM 0 HG23 ILE A 70 -7.433 -4.286 1.464 1.00 0.00 H new ATOM 0 HD11 ILE A 70 -9.944 -5.454 4.615 1.00 0.00 H new ATOM 0 HD12 ILE A 70 -8.437 -4.826 5.323 1.00 0.00 H new ATOM 0 HD13 ILE A 70 -9.115 -4.072 3.860 1.00 0.00 H new ATOM 324 N GLU A 71 -4.268 -6.108 0.724 1.00 0.00 N ATOM 325 CA GLU A 71 -2.937 -5.766 0.279 1.00 0.00 C ATOM 326 C GLU A 71 -2.946 -4.467 -0.500 1.00 0.00 C ATOM 327 O GLU A 71 -3.869 -4.189 -1.273 1.00 0.00 O ATOM 328 CB GLU A 71 -2.364 -6.904 -0.563 1.00 0.00 C ATOM 329 CG GLU A 71 -1.968 -8.113 0.268 1.00 0.00 C ATOM 330 CD GLU A 71 -1.827 -9.377 -0.554 1.00 0.00 C ATOM 331 OE1 GLU A 71 -1.111 -9.358 -1.577 1.00 0.00 O ATOM 332 OE2 GLU A 71 -2.428 -10.407 -0.180 1.00 0.00 O ATOM 0 H GLU A 71 -4.879 -6.462 -0.012 1.00 0.00 H new ATOM 0 HA GLU A 71 -2.301 -5.623 1.152 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -3.102 -7.206 -1.306 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -1.492 -6.543 -1.108 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -1.024 -7.907 0.772 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -2.715 -8.273 1.045 1.00 0.00 H new ATOM 339 N TYR A 72 -1.922 -3.671 -0.270 1.00 0.00 N ATOM 340 CA TYR A 72 -1.768 -2.396 -0.935 1.00 0.00 C ATOM 341 C TYR A 72 -0.564 -2.417 -1.852 1.00 0.00 C ATOM 342 O TYR A 72 0.501 -2.907 -1.485 1.00 0.00 O ATOM 343 CB TYR A 72 -1.609 -1.270 0.082 1.00 0.00 C ATOM 344 CG TYR A 72 -2.910 -0.791 0.673 1.00 0.00 C ATOM 345 CD1 TYR A 72 -3.801 -0.053 -0.089 1.00 0.00 C ATOM 346 CD2 TYR A 72 -3.235 -1.058 1.993 1.00 0.00 C ATOM 347 CE1 TYR A 72 -4.988 0.409 0.451 1.00 0.00 C ATOM 348 CE2 TYR A 72 -4.420 -0.604 2.543 1.00 0.00 C ATOM 349 CZ TYR A 72 -5.294 0.131 1.768 1.00 0.00 C ATOM 350 OH TYR A 72 -6.477 0.590 2.310 1.00 0.00 O ATOM 0 H TYR A 72 -1.172 -3.892 0.385 1.00 0.00 H new ATOM 0 HA TYR A 72 -2.667 -2.218 -1.525 1.00 0.00 H new ATOM 0 HB2 TYR A 72 -0.959 -1.611 0.888 1.00 0.00 H new ATOM 0 HB3 TYR A 72 -1.108 -0.429 -0.397 1.00 0.00 H new ATOM 0 HD1 TYR A 72 -3.565 0.165 -1.120 1.00 0.00 H new ATOM 0 HD2 TYR A 72 -2.552 -1.630 2.603 1.00 0.00 H new ATOM 0 HE1 TYR A 72 -5.672 0.984 -0.155 1.00 0.00 H new ATOM 0 HE2 TYR A 72 -4.660 -0.823 3.573 1.00 0.00 H new ATOM 0 HH TYR A 72 -6.539 0.307 3.246 1.00 0.00 H new ATOM 360 N LEU A 73 -0.737 -1.888 -3.043 1.00 0.00 N ATOM 361 CA LEU A 73 0.365 -1.751 -3.965 1.00 0.00 C ATOM 362 C LEU A 73 1.204 -0.562 -3.525 1.00 0.00 C ATOM 363 O LEU A 73 0.798 0.593 -3.681 1.00 0.00 O ATOM 364 CB LEU A 73 -0.156 -1.555 -5.391 1.00 0.00 C ATOM 365 CG LEU A 73 0.728 -2.127 -6.512 1.00 0.00 C ATOM 366 CD1 LEU A 73 0.184 -1.732 -7.876 1.00 0.00 C ATOM 367 CD2 LEU A 73 2.174 -1.685 -6.371 1.00 0.00 C ATOM 0 H LEU A 73 -1.631 -1.546 -3.395 1.00 0.00 H new ATOM 0 HA LEU A 73 0.976 -2.654 -3.961 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -1.143 -2.013 -5.463 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -0.286 -0.487 -5.566 1.00 0.00 H new ATOM 0 HG LEU A 73 0.705 -3.213 -6.423 1.00 0.00 H new ATOM 0 HD11 LEU A 73 0.823 -2.146 -8.656 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -0.828 -2.121 -7.991 1.00 0.00 H new ATOM 0 HD13 LEU A 73 0.166 -0.645 -7.960 1.00 0.00 H new ATOM 0 HD21 LEU A 73 2.765 -2.110 -7.182 1.00 0.00 H new ATOM 0 HD22 LEU A 73 2.228 -0.597 -6.415 1.00 0.00 H new ATOM 0 HD23 LEU A 73 2.568 -2.030 -5.415 1.00 0.00 H new ATOM 379 N VAL A 74 2.350 -0.851 -2.936 1.00 0.00 N ATOM 380 CA VAL A 74 3.218 0.188 -2.424 1.00 0.00 C ATOM 381 C VAL A 74 4.249 0.570 -3.471 1.00 0.00 C ATOM 382 O VAL A 74 4.992 -0.280 -3.960 1.00 0.00 O ATOM 383 CB VAL A 74 3.941 -0.256 -1.135 1.00 0.00 C ATOM 384 CG1 VAL A 74 4.710 0.904 -0.525 1.00 0.00 C ATOM 385 CG2 VAL A 74 2.952 -0.830 -0.132 1.00 0.00 C ATOM 0 H VAL A 74 2.700 -1.800 -2.801 1.00 0.00 H new ATOM 0 HA VAL A 74 2.593 1.049 -2.187 1.00 0.00 H new ATOM 0 HB VAL A 74 4.653 -1.039 -1.397 1.00 0.00 H new ATOM 0 HG11 VAL A 74 5.213 0.570 0.383 1.00 0.00 H new ATOM 0 HG12 VAL A 74 5.451 1.264 -1.238 1.00 0.00 H new ATOM 0 HG13 VAL A 74 4.019 1.711 -0.281 1.00 0.00 H new ATOM 0 HG21 VAL A 74 3.484 -1.136 0.769 1.00 0.00 H new ATOM 0 HG22 VAL A 74 2.212 -0.072 0.124 1.00 0.00 H new ATOM 0 HG23 VAL A 74 2.451 -1.694 -0.569 1.00 0.00 H new ATOM 395 N LYS A 75 4.277 1.841 -3.822 1.00 0.00 N ATOM 396 CA LYS A 75 5.221 2.339 -4.801 1.00 0.00 C ATOM 397 C LYS A 75 6.519 2.738 -4.109 1.00 0.00 C ATOM 398 O LYS A 75 6.579 3.764 -3.430 1.00 0.00 O ATOM 399 CB LYS A 75 4.629 3.543 -5.541 1.00 0.00 C ATOM 400 CG LYS A 75 5.492 4.055 -6.682 1.00 0.00 C ATOM 401 CD LYS A 75 5.468 3.110 -7.874 1.00 0.00 C ATOM 402 CE LYS A 75 6.341 3.631 -9.002 1.00 0.00 C ATOM 403 NZ LYS A 75 6.187 2.835 -10.249 1.00 0.00 N ATOM 0 H LYS A 75 3.652 2.551 -3.440 1.00 0.00 H new ATOM 0 HA LYS A 75 5.430 1.551 -5.525 1.00 0.00 H new ATOM 0 HB2 LYS A 75 3.650 3.269 -5.935 1.00 0.00 H new ATOM 0 HB3 LYS A 75 4.470 4.352 -4.828 1.00 0.00 H new ATOM 0 HG2 LYS A 75 5.140 5.039 -6.991 1.00 0.00 H new ATOM 0 HG3 LYS A 75 6.518 4.178 -6.335 1.00 0.00 H new ATOM 0 HD2 LYS A 75 5.815 2.123 -7.567 1.00 0.00 H new ATOM 0 HD3 LYS A 75 4.444 2.992 -8.228 1.00 0.00 H new ATOM 0 HE2 LYS A 75 6.087 4.672 -9.204 1.00 0.00 H new ATOM 0 HE3 LYS A 75 7.385 3.613 -8.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 6.802 3.228 -10.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 6.454 1.847 -10.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 5.197 2.873 -10.565 1.00 0.00 H new ATOM 417 N TRP A 76 7.540 1.909 -4.249 1.00 0.00 N ATOM 418 CA TRP A 76 8.847 2.204 -3.680 1.00 0.00 C ATOM 419 C TRP A 76 9.689 2.943 -4.708 1.00 0.00 C ATOM 420 O TRP A 76 9.555 2.716 -5.911 1.00 0.00 O ATOM 421 CB TRP A 76 9.558 0.915 -3.263 1.00 0.00 C ATOM 422 CG TRP A 76 8.752 0.040 -2.346 1.00 0.00 C ATOM 423 CD1 TRP A 76 7.651 -0.701 -2.668 1.00 0.00 C ATOM 424 CD2 TRP A 76 9.001 -0.203 -0.958 1.00 0.00 C ATOM 425 NE1 TRP A 76 7.184 -1.363 -1.559 1.00 0.00 N ATOM 426 CE2 TRP A 76 8.001 -1.077 -0.498 1.00 0.00 C ATOM 427 CE3 TRP A 76 9.968 0.240 -0.059 1.00 0.00 C ATOM 428 CZ2 TRP A 76 7.945 -1.511 0.825 1.00 0.00 C ATOM 429 CZ3 TRP A 76 9.913 -0.194 1.251 1.00 0.00 C ATOM 430 CH2 TRP A 76 8.907 -1.062 1.683 1.00 0.00 C ATOM 0 H TRP A 76 7.490 1.024 -4.753 1.00 0.00 H new ATOM 0 HA TRP A 76 8.713 2.827 -2.795 1.00 0.00 H new ATOM 0 HB2 TRP A 76 9.813 0.348 -4.158 1.00 0.00 H new ATOM 0 HB3 TRP A 76 10.496 1.173 -2.771 1.00 0.00 H new ATOM 0 HD1 TRP A 76 7.211 -0.758 -3.653 1.00 0.00 H new ATOM 0 HE1 TRP A 76 6.363 -1.968 -1.530 1.00 0.00 H new ATOM 0 HE3 TRP A 76 10.749 0.913 -0.381 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 7.166 -2.180 1.160 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 10.661 0.143 1.954 1.00 0.00 H new ATOM 0 HH2 TRP A 76 8.890 -1.383 2.714 1.00 0.00 H new ATOM 441 N THR A 77 10.557 3.823 -4.233 1.00 0.00 N ATOM 442 CA THR A 77 11.350 4.661 -5.123 1.00 0.00 C ATOM 443 C THR A 77 12.551 3.891 -5.667 1.00 0.00 C ATOM 444 O THR A 77 13.009 4.138 -6.782 1.00 0.00 O ATOM 445 CB THR A 77 11.817 5.959 -4.415 1.00 0.00 C ATOM 446 OG1 THR A 77 12.544 6.796 -5.324 1.00 0.00 O ATOM 447 CG2 THR A 77 12.681 5.650 -3.202 1.00 0.00 C ATOM 0 H THR A 77 10.731 3.976 -3.240 1.00 0.00 H new ATOM 0 HA THR A 77 10.711 4.946 -5.959 1.00 0.00 H new ATOM 0 HB THR A 77 10.924 6.485 -4.077 1.00 0.00 H new ATOM 0 HG1 THR A 77 12.830 7.611 -4.861 1.00 0.00 H new ATOM 0 HG21 THR A 77 12.991 6.582 -2.729 1.00 0.00 H new ATOM 0 HG22 THR A 77 12.109 5.055 -2.490 1.00 0.00 H new ATOM 0 HG23 THR A 77 13.563 5.092 -3.516 1.00 0.00 H new ATOM 507 N ALA A 82 7.416 -2.361 -7.770 1.00 0.00 N ATOM 508 CA ALA A 82 6.456 -2.184 -6.679 1.00 0.00 C ATOM 509 C ALA A 82 5.653 -3.442 -6.383 1.00 0.00 C ATOM 510 O ALA A 82 5.117 -4.095 -7.283 1.00 0.00 O ATOM 511 CB ALA A 82 5.514 -1.038 -7.006 1.00 0.00 C ATOM 0 HA ALA A 82 7.032 -1.958 -5.782 1.00 0.00 H new ATOM 0 HB1 ALA A 82 4.801 -0.909 -6.192 1.00 0.00 H new ATOM 0 HB2 ALA A 82 6.088 -0.120 -7.134 1.00 0.00 H new ATOM 0 HB3 ALA A 82 4.976 -1.261 -7.927 1.00 0.00 H new ATOM 517 N THR A 83 5.567 -3.752 -5.102 1.00 0.00 N ATOM 518 CA THR A 83 4.975 -4.992 -4.643 1.00 0.00 C ATOM 519 C THR A 83 3.741 -4.722 -3.792 1.00 0.00 C ATOM 520 O THR A 83 3.615 -3.663 -3.167 1.00 0.00 O ATOM 521 CB THR A 83 6.007 -5.819 -3.836 1.00 0.00 C ATOM 522 OG1 THR A 83 5.405 -7.002 -3.296 1.00 0.00 O ATOM 523 CG2 THR A 83 6.607 -4.994 -2.704 1.00 0.00 C ATOM 0 H THR A 83 5.906 -3.150 -4.352 1.00 0.00 H new ATOM 0 HA THR A 83 4.671 -5.565 -5.519 1.00 0.00 H new ATOM 0 HB THR A 83 6.802 -6.106 -4.524 1.00 0.00 H new ATOM 0 HG1 THR A 83 6.075 -7.509 -2.792 1.00 0.00 H new ATOM 0 HG21 THR A 83 7.328 -5.600 -2.155 1.00 0.00 H new ATOM 0 HG22 THR A 83 7.109 -4.119 -3.118 1.00 0.00 H new ATOM 0 HG23 THR A 83 5.814 -4.672 -2.029 1.00 0.00 H new ATOM 531 N TRP A 84 2.823 -5.677 -3.798 1.00 0.00 N ATOM 532 CA TRP A 84 1.635 -5.604 -2.973 1.00 0.00 C ATOM 533 C TRP A 84 1.966 -6.030 -1.554 1.00 0.00 C ATOM 534 O TRP A 84 2.192 -7.211 -1.278 1.00 0.00 O ATOM 535 CB TRP A 84 0.521 -6.480 -3.551 1.00 0.00 C ATOM 536 CG TRP A 84 -0.002 -5.969 -4.857 1.00 0.00 C ATOM 537 CD1 TRP A 84 0.573 -6.115 -6.085 1.00 0.00 C ATOM 538 CD2 TRP A 84 -1.202 -5.220 -5.063 1.00 0.00 C ATOM 539 NE1 TRP A 84 -0.193 -5.499 -7.041 1.00 0.00 N ATOM 540 CE2 TRP A 84 -1.291 -4.945 -6.438 1.00 0.00 C ATOM 541 CE3 TRP A 84 -2.210 -4.756 -4.215 1.00 0.00 C ATOM 542 CZ2 TRP A 84 -2.348 -4.224 -6.985 1.00 0.00 C ATOM 543 CZ3 TRP A 84 -3.256 -4.041 -4.758 1.00 0.00 C ATOM 544 CH2 TRP A 84 -3.320 -3.782 -6.133 1.00 0.00 C ATOM 0 H TRP A 84 2.883 -6.518 -4.372 1.00 0.00 H new ATOM 0 HA TRP A 84 1.281 -4.573 -2.959 1.00 0.00 H new ATOM 0 HB2 TRP A 84 0.897 -7.494 -3.687 1.00 0.00 H new ATOM 0 HB3 TRP A 84 -0.298 -6.537 -2.834 1.00 0.00 H new ATOM 0 HD1 TRP A 84 1.497 -6.640 -6.277 1.00 0.00 H new ATOM 0 HE1 TRP A 84 0.020 -5.460 -8.038 1.00 0.00 H new ATOM 0 HE3 TRP A 84 -2.171 -4.954 -3.154 1.00 0.00 H new ATOM 0 HZ2 TRP A 84 -2.398 -4.021 -8.045 1.00 0.00 H new ATOM 0 HZ3 TRP A 84 -4.040 -3.674 -4.112 1.00 0.00 H new ATOM 0 HH2 TRP A 84 -4.155 -3.222 -6.528 1.00 0.00 H new ATOM 555 N GLU A 85 2.018 -5.058 -0.667 1.00 0.00 N ATOM 556 CA GLU A 85 2.328 -5.297 0.727 1.00 0.00 C ATOM 557 C GLU A 85 1.056 -5.296 1.562 1.00 0.00 C ATOM 558 O GLU A 85 0.149 -4.501 1.328 1.00 0.00 O ATOM 559 CB GLU A 85 3.294 -4.227 1.234 1.00 0.00 C ATOM 560 CG GLU A 85 4.705 -4.376 0.700 1.00 0.00 C ATOM 561 CD GLU A 85 5.384 -5.634 1.189 1.00 0.00 C ATOM 562 OE1 GLU A 85 5.433 -5.848 2.417 1.00 0.00 O ATOM 563 OE2 GLU A 85 5.866 -6.422 0.350 1.00 0.00 O ATOM 0 H GLU A 85 1.846 -4.078 -0.893 1.00 0.00 H new ATOM 0 HA GLU A 85 2.800 -6.275 0.820 1.00 0.00 H new ATOM 0 HB2 GLU A 85 2.912 -3.245 0.956 1.00 0.00 H new ATOM 0 HB3 GLU A 85 3.322 -4.262 2.323 1.00 0.00 H new ATOM 0 HG2 GLU A 85 4.678 -4.383 -0.390 1.00 0.00 H new ATOM 0 HG3 GLU A 85 5.295 -3.510 0.999 1.00 0.00 H new ATOM 570 N PRO A 86 0.975 -6.198 2.541 1.00 0.00 N ATOM 571 CA PRO A 86 -0.153 -6.251 3.468 1.00 0.00 C ATOM 572 C PRO A 86 -0.132 -5.038 4.386 1.00 0.00 C ATOM 573 O PRO A 86 0.910 -4.710 4.951 1.00 0.00 O ATOM 574 CB PRO A 86 0.091 -7.543 4.254 1.00 0.00 C ATOM 575 CG PRO A 86 1.561 -7.778 4.162 1.00 0.00 C ATOM 576 CD PRO A 86 1.996 -7.217 2.834 1.00 0.00 C ATOM 0 HA PRO A 86 -1.124 -6.241 2.973 1.00 0.00 H new ATOM 0 HB2 PRO A 86 -0.228 -7.440 5.291 1.00 0.00 H new ATOM 0 HB3 PRO A 86 -0.469 -8.376 3.829 1.00 0.00 H new ATOM 0 HG2 PRO A 86 2.085 -7.287 4.982 1.00 0.00 H new ATOM 0 HG3 PRO A 86 1.790 -8.842 4.229 1.00 0.00 H new ATOM 0 HD2 PRO A 86 2.994 -6.781 2.890 1.00 0.00 H new ATOM 0 HD3 PRO A 86 2.027 -7.987 2.063 1.00 0.00 H new ATOM 584 N GLN A 87 -1.276 -4.361 4.519 1.00 0.00 N ATOM 585 CA GLN A 87 -1.343 -3.088 5.248 1.00 0.00 C ATOM 586 C GLN A 87 -0.836 -3.197 6.684 1.00 0.00 C ATOM 587 O GLN A 87 -0.443 -2.200 7.287 1.00 0.00 O ATOM 588 CB GLN A 87 -2.755 -2.496 5.227 1.00 0.00 C ATOM 589 CG GLN A 87 -3.901 -3.493 5.338 1.00 0.00 C ATOM 590 CD GLN A 87 -3.998 -4.134 6.704 1.00 0.00 C ATOM 591 OE1 GLN A 87 -3.501 -5.238 6.926 1.00 0.00 O ATOM 592 NE2 GLN A 87 -4.595 -3.417 7.637 1.00 0.00 N ATOM 0 H GLN A 87 -2.168 -4.671 4.133 1.00 0.00 H new ATOM 0 HA GLN A 87 -0.674 -2.410 4.719 1.00 0.00 H new ATOM 0 HB2 GLN A 87 -2.840 -1.783 6.047 1.00 0.00 H new ATOM 0 HB3 GLN A 87 -2.878 -1.934 4.301 1.00 0.00 H new ATOM 0 HG2 GLN A 87 -4.839 -2.986 5.114 1.00 0.00 H new ATOM 0 HG3 GLN A 87 -3.772 -4.271 4.586 1.00 0.00 H new ATOM 0 HE21 GLN A 87 -4.992 -2.507 7.405 1.00 0.00 H new ATOM 0 HE22 GLN A 87 -4.659 -3.773 8.591 1.00 0.00 H new ATOM 601 N ASP A 88 -0.884 -4.401 7.222 1.00 0.00 N ATOM 602 CA ASP A 88 -0.252 -4.720 8.500 1.00 0.00 C ATOM 603 C ASP A 88 1.215 -4.291 8.501 1.00 0.00 C ATOM 604 O ASP A 88 1.700 -3.701 9.465 1.00 0.00 O ATOM 605 CB ASP A 88 -0.351 -6.228 8.761 1.00 0.00 C ATOM 606 CG ASP A 88 0.395 -6.666 10.006 1.00 0.00 C ATOM 607 OD1 ASP A 88 1.606 -6.956 9.911 1.00 0.00 O ATOM 608 OD2 ASP A 88 -0.231 -6.748 11.082 1.00 0.00 O ATOM 0 H ASP A 88 -1.362 -5.191 6.789 1.00 0.00 H new ATOM 0 HA ASP A 88 -0.771 -4.177 9.290 1.00 0.00 H new ATOM 0 HB2 ASP A 88 -1.401 -6.506 8.857 1.00 0.00 H new ATOM 0 HB3 ASP A 88 0.044 -6.767 7.900 1.00 0.00 H new ATOM 613 N ASN A 89 1.898 -4.571 7.401 1.00 0.00 N ATOM 614 CA ASN A 89 3.318 -4.257 7.260 1.00 0.00 C ATOM 615 C ASN A 89 3.508 -2.872 6.635 1.00 0.00 C ATOM 616 O ASN A 89 4.509 -2.202 6.877 1.00 0.00 O ATOM 617 CB ASN A 89 3.999 -5.333 6.399 1.00 0.00 C ATOM 618 CG ASN A 89 5.471 -5.059 6.137 1.00 0.00 C ATOM 619 OD1 ASN A 89 6.334 -5.408 6.943 1.00 0.00 O ATOM 620 ND2 ASN A 89 5.772 -4.473 4.987 1.00 0.00 N ATOM 0 H ASN A 89 1.488 -5.021 6.582 1.00 0.00 H new ATOM 0 HA ASN A 89 3.777 -4.245 8.249 1.00 0.00 H new ATOM 0 HB2 ASN A 89 3.900 -6.299 6.894 1.00 0.00 H new ATOM 0 HB3 ASN A 89 3.476 -5.408 5.445 1.00 0.00 H new ATOM 0 HD21 ASN A 89 6.747 -4.297 4.744 1.00 0.00 H new ATOM 0 HD22 ASN A 89 5.029 -4.198 4.345 1.00 0.00 H new ATOM 627 N VAL A 90 2.537 -2.453 5.832 1.00 0.00 N ATOM 628 CA VAL A 90 2.593 -1.156 5.162 1.00 0.00 C ATOM 629 C VAL A 90 2.470 -0.018 6.178 1.00 0.00 C ATOM 630 O VAL A 90 1.649 -0.081 7.094 1.00 0.00 O ATOM 631 CB VAL A 90 1.466 -1.026 4.109 1.00 0.00 C ATOM 632 CG1 VAL A 90 1.627 0.232 3.278 1.00 0.00 C ATOM 633 CG2 VAL A 90 1.438 -2.237 3.200 1.00 0.00 C ATOM 0 H VAL A 90 1.697 -2.994 5.627 1.00 0.00 H new ATOM 0 HA VAL A 90 3.557 -1.087 4.658 1.00 0.00 H new ATOM 0 HB VAL A 90 0.522 -0.964 4.650 1.00 0.00 H new ATOM 0 HG11 VAL A 90 0.819 0.292 2.549 1.00 0.00 H new ATOM 0 HG12 VAL A 90 1.593 1.105 3.930 1.00 0.00 H new ATOM 0 HG13 VAL A 90 2.584 0.204 2.758 1.00 0.00 H new ATOM 0 HG21 VAL A 90 0.638 -2.124 2.468 1.00 0.00 H new ATOM 0 HG22 VAL A 90 2.393 -2.326 2.683 1.00 0.00 H new ATOM 0 HG23 VAL A 90 1.262 -3.134 3.794 1.00 0.00 H new ATOM 643 N ASP A 91 3.304 1.008 6.023 1.00 0.00 N ATOM 644 CA ASP A 91 3.260 2.180 6.896 1.00 0.00 C ATOM 645 C ASP A 91 1.898 2.857 6.829 1.00 0.00 C ATOM 646 O ASP A 91 1.405 3.186 5.748 1.00 0.00 O ATOM 647 CB ASP A 91 4.352 3.181 6.518 1.00 0.00 C ATOM 648 CG ASP A 91 4.122 4.542 7.145 1.00 0.00 C ATOM 649 OD1 ASP A 91 4.173 4.646 8.387 1.00 0.00 O ATOM 650 OD2 ASP A 91 3.875 5.510 6.396 1.00 0.00 O ATOM 0 H ASP A 91 4.021 1.052 5.299 1.00 0.00 H new ATOM 0 HA ASP A 91 3.433 1.838 7.916 1.00 0.00 H new ATOM 0 HB2 ASP A 91 5.321 2.796 6.835 1.00 0.00 H new ATOM 0 HB3 ASP A 91 4.389 3.284 5.433 1.00 0.00 H new ATOM 655 N SER A 92 1.310 3.070 8.001 1.00 0.00 N ATOM 656 CA SER A 92 -0.042 3.591 8.109 1.00 0.00 C ATOM 657 C SER A 92 -0.126 5.034 7.618 1.00 0.00 C ATOM 658 O SER A 92 -1.164 5.469 7.126 1.00 0.00 O ATOM 659 CB SER A 92 -0.524 3.479 9.560 1.00 0.00 C ATOM 660 OG SER A 92 -1.917 3.731 9.674 1.00 0.00 O ATOM 0 H SER A 92 1.758 2.886 8.899 1.00 0.00 H new ATOM 0 HA SER A 92 -0.693 2.995 7.470 1.00 0.00 H new ATOM 0 HB2 SER A 92 -0.303 2.482 9.941 1.00 0.00 H new ATOM 0 HB3 SER A 92 0.025 4.186 10.181 1.00 0.00 H new ATOM 0 HG SER A 92 -2.189 3.649 10.612 1.00 0.00 H new ATOM 666 N THR A 93 0.975 5.762 7.723 1.00 0.00 N ATOM 667 CA THR A 93 0.999 7.156 7.319 1.00 0.00 C ATOM 668 C THR A 93 0.874 7.280 5.800 1.00 0.00 C ATOM 669 O THR A 93 0.004 7.990 5.293 1.00 0.00 O ATOM 670 CB THR A 93 2.292 7.842 7.796 1.00 0.00 C ATOM 671 OG1 THR A 93 2.476 7.603 9.201 1.00 0.00 O ATOM 672 CG2 THR A 93 2.242 9.341 7.538 1.00 0.00 C ATOM 0 H THR A 93 1.862 5.410 8.084 1.00 0.00 H new ATOM 0 HA THR A 93 0.148 7.654 7.784 1.00 0.00 H new ATOM 0 HB THR A 93 3.128 7.423 7.236 1.00 0.00 H new ATOM 0 HG1 THR A 93 3.300 8.039 9.502 1.00 0.00 H new ATOM 0 HG21 THR A 93 3.168 9.801 7.884 1.00 0.00 H new ATOM 0 HG22 THR A 93 2.124 9.523 6.470 1.00 0.00 H new ATOM 0 HG23 THR A 93 1.398 9.775 8.075 1.00 0.00 H new ATOM 680 N LEU A 94 1.725 6.563 5.084 1.00 0.00 N ATOM 681 CA LEU A 94 1.723 6.604 3.631 1.00 0.00 C ATOM 682 C LEU A 94 0.489 5.903 3.082 1.00 0.00 C ATOM 683 O LEU A 94 -0.128 6.366 2.124 1.00 0.00 O ATOM 684 CB LEU A 94 3.024 5.994 3.096 1.00 0.00 C ATOM 685 CG LEU A 94 3.083 4.475 2.952 1.00 0.00 C ATOM 686 CD1 LEU A 94 2.479 4.060 1.631 1.00 0.00 C ATOM 687 CD2 LEU A 94 4.521 3.994 3.050 1.00 0.00 C ATOM 0 H LEU A 94 2.428 5.944 5.487 1.00 0.00 H new ATOM 0 HA LEU A 94 1.678 7.639 3.293 1.00 0.00 H new ATOM 0 HB2 LEU A 94 3.224 6.433 2.118 1.00 0.00 H new ATOM 0 HB3 LEU A 94 3.836 6.301 3.755 1.00 0.00 H new ATOM 0 HG LEU A 94 2.510 4.020 3.760 1.00 0.00 H new ATOM 0 HD11 LEU A 94 2.524 2.975 1.535 1.00 0.00 H new ATOM 0 HD12 LEU A 94 1.439 4.385 1.588 1.00 0.00 H new ATOM 0 HD13 LEU A 94 3.037 4.520 0.815 1.00 0.00 H new ATOM 0 HD21 LEU A 94 4.550 2.909 2.946 1.00 0.00 H new ATOM 0 HD22 LEU A 94 5.112 4.451 2.256 1.00 0.00 H new ATOM 0 HD23 LEU A 94 4.934 4.277 4.018 1.00 0.00 H new ATOM 699 N VAL A 95 0.128 4.792 3.702 1.00 0.00 N ATOM 700 CA VAL A 95 -1.067 4.050 3.295 1.00 0.00 C ATOM 701 C VAL A 95 -2.305 4.947 3.421 1.00 0.00 C ATOM 702 O VAL A 95 -3.194 4.933 2.559 1.00 0.00 O ATOM 703 CB VAL A 95 -1.255 2.736 4.108 1.00 0.00 C ATOM 704 CG1 VAL A 95 -2.026 2.953 5.399 1.00 0.00 C ATOM 705 CG2 VAL A 95 -1.939 1.680 3.264 1.00 0.00 C ATOM 0 H VAL A 95 0.637 4.381 4.484 1.00 0.00 H new ATOM 0 HA VAL A 95 -0.935 3.758 2.253 1.00 0.00 H new ATOM 0 HB VAL A 95 -0.258 2.391 4.381 1.00 0.00 H new ATOM 0 HG11 VAL A 95 -2.128 2.004 5.926 1.00 0.00 H new ATOM 0 HG12 VAL A 95 -1.489 3.662 6.029 1.00 0.00 H new ATOM 0 HG13 VAL A 95 -3.015 3.349 5.170 1.00 0.00 H new ATOM 0 HG21 VAL A 95 -2.061 0.769 3.850 1.00 0.00 H new ATOM 0 HG22 VAL A 95 -2.917 2.043 2.949 1.00 0.00 H new ATOM 0 HG23 VAL A 95 -1.331 1.467 2.385 1.00 0.00 H new ATOM 715 N LEU A 96 -2.328 5.767 4.472 1.00 0.00 N ATOM 716 CA LEU A 96 -3.424 6.696 4.707 1.00 0.00 C ATOM 717 C LEU A 96 -3.552 7.679 3.550 1.00 0.00 C ATOM 718 O LEU A 96 -4.645 8.151 3.249 1.00 0.00 O ATOM 719 CB LEU A 96 -3.207 7.455 6.018 1.00 0.00 C ATOM 720 CG LEU A 96 -4.344 8.393 6.431 1.00 0.00 C ATOM 721 CD1 LEU A 96 -5.630 7.613 6.670 1.00 0.00 C ATOM 722 CD2 LEU A 96 -3.955 9.173 7.675 1.00 0.00 C ATOM 0 H LEU A 96 -1.592 5.803 5.177 1.00 0.00 H new ATOM 0 HA LEU A 96 -4.348 6.123 4.780 1.00 0.00 H new ATOM 0 HB2 LEU A 96 -3.050 6.729 6.816 1.00 0.00 H new ATOM 0 HB3 LEU A 96 -2.290 8.039 5.932 1.00 0.00 H new ATOM 0 HG LEU A 96 -4.522 9.097 5.618 1.00 0.00 H new ATOM 0 HD11 LEU A 96 -6.424 8.301 6.962 1.00 0.00 H new ATOM 0 HD12 LEU A 96 -5.917 7.096 5.755 1.00 0.00 H new ATOM 0 HD13 LEU A 96 -5.471 6.884 7.464 1.00 0.00 H new ATOM 0 HD21 LEU A 96 -4.772 9.837 7.959 1.00 0.00 H new ATOM 0 HD22 LEU A 96 -3.751 8.479 8.491 1.00 0.00 H new ATOM 0 HD23 LEU A 96 -3.062 9.764 7.470 1.00 0.00 H new ATOM 734 N LEU A 97 -2.438 7.956 2.880 1.00 0.00 N ATOM 735 CA LEU A 97 -2.432 8.898 1.771 1.00 0.00 C ATOM 736 C LEU A 97 -3.266 8.360 0.625 1.00 0.00 C ATOM 737 O LEU A 97 -3.852 9.120 -0.141 1.00 0.00 O ATOM 738 CB LEU A 97 -1.005 9.165 1.297 1.00 0.00 C ATOM 739 CG LEU A 97 -0.044 9.609 2.396 1.00 0.00 C ATOM 740 CD1 LEU A 97 1.344 9.852 1.830 1.00 0.00 C ATOM 741 CD2 LEU A 97 -0.573 10.854 3.088 1.00 0.00 C ATOM 0 H LEU A 97 -1.530 7.541 3.087 1.00 0.00 H new ATOM 0 HA LEU A 97 -2.864 9.837 2.116 1.00 0.00 H new ATOM 0 HB2 LEU A 97 -0.614 8.259 0.835 1.00 0.00 H new ATOM 0 HB3 LEU A 97 -1.031 9.932 0.523 1.00 0.00 H new ATOM 0 HG LEU A 97 0.030 8.811 3.135 1.00 0.00 H new ATOM 0 HD11 LEU A 97 2.013 10.168 2.630 1.00 0.00 H new ATOM 0 HD12 LEU A 97 1.721 8.932 1.383 1.00 0.00 H new ATOM 0 HD13 LEU A 97 1.295 10.631 1.069 1.00 0.00 H new ATOM 0 HD21 LEU A 97 0.123 11.159 3.870 1.00 0.00 H new ATOM 0 HD22 LEU A 97 -0.677 11.659 2.360 1.00 0.00 H new ATOM 0 HD23 LEU A 97 -1.545 10.638 3.532 1.00 0.00 H new ATOM 753 N TYR A 98 -3.330 7.039 0.524 1.00 0.00 N ATOM 754 CA TYR A 98 -4.133 6.407 -0.511 1.00 0.00 C ATOM 755 C TYR A 98 -5.562 6.228 -0.026 1.00 0.00 C ATOM 756 O TYR A 98 -6.508 6.348 -0.797 1.00 0.00 O ATOM 757 CB TYR A 98 -3.554 5.057 -0.932 1.00 0.00 C ATOM 758 CG TYR A 98 -4.346 4.400 -2.040 1.00 0.00 C ATOM 759 CD1 TYR A 98 -4.213 4.819 -3.358 1.00 0.00 C ATOM 760 CD2 TYR A 98 -5.235 3.370 -1.768 1.00 0.00 C ATOM 761 CE1 TYR A 98 -4.942 4.231 -4.372 1.00 0.00 C ATOM 762 CE2 TYR A 98 -5.967 2.775 -2.777 1.00 0.00 C ATOM 763 CZ TYR A 98 -5.817 3.210 -4.077 1.00 0.00 C ATOM 764 OH TYR A 98 -6.548 2.623 -5.085 1.00 0.00 O ATOM 0 H TYR A 98 -2.840 6.391 1.140 1.00 0.00 H new ATOM 0 HA TYR A 98 -4.122 7.061 -1.383 1.00 0.00 H new ATOM 0 HB2 TYR A 98 -2.524 5.195 -1.260 1.00 0.00 H new ATOM 0 HB3 TYR A 98 -3.527 4.393 -0.068 1.00 0.00 H new ATOM 0 HD1 TYR A 98 -3.527 5.619 -3.593 1.00 0.00 H new ATOM 0 HD2 TYR A 98 -5.357 3.028 -0.751 1.00 0.00 H new ATOM 0 HE1 TYR A 98 -4.827 4.570 -5.391 1.00 0.00 H new ATOM 0 HE2 TYR A 98 -6.653 1.973 -2.549 1.00 0.00 H new ATOM 0 HH TYR A 98 -7.117 1.919 -4.709 1.00 0.00 H new ATOM 774 N GLN A 99 -5.715 5.940 1.259 1.00 0.00 N ATOM 775 CA GLN A 99 -7.043 5.789 1.844 1.00 0.00 C ATOM 776 C GLN A 99 -7.808 7.111 1.787 1.00 0.00 C ATOM 777 O GLN A 99 -9.033 7.124 1.713 1.00 0.00 O ATOM 778 CB GLN A 99 -6.951 5.285 3.283 1.00 0.00 C ATOM 779 CG GLN A 99 -6.191 3.976 3.408 1.00 0.00 C ATOM 780 CD GLN A 99 -6.322 3.345 4.777 1.00 0.00 C ATOM 781 OE1 GLN A 99 -5.428 3.704 5.683 1.00 0.00 O flip ATOM 782 NE2 GLN A 99 -7.222 2.538 5.017 1.00 0.00 N flip ATOM 0 H GLN A 99 -4.944 5.807 1.913 1.00 0.00 H new ATOM 0 HA GLN A 99 -7.588 5.048 1.259 1.00 0.00 H new ATOM 0 HB2 GLN A 99 -6.462 6.042 3.896 1.00 0.00 H new ATOM 0 HB3 GLN A 99 -7.957 5.153 3.681 1.00 0.00 H new ATOM 0 HG2 GLN A 99 -6.556 3.277 2.655 1.00 0.00 H new ATOM 0 HG3 GLN A 99 -5.137 4.152 3.195 1.00 0.00 H new ATOM 0 HE21 GLN A 99 -7.891 2.289 4.289 1.00 0.00 H new ATOM 0 HE22 GLN A 99 -7.298 2.119 5.944 1.00 0.00 H new ATOM 791 N GLN A 100 -7.074 8.220 1.815 1.00 0.00 N ATOM 792 CA GLN A 100 -7.675 9.541 1.667 1.00 0.00 C ATOM 793 C GLN A 100 -8.019 9.822 0.203 1.00 0.00 C ATOM 794 O GLN A 100 -8.743 10.768 -0.106 1.00 0.00 O ATOM 795 CB GLN A 100 -6.741 10.625 2.213 1.00 0.00 C ATOM 796 CG GLN A 100 -6.576 10.578 3.726 1.00 0.00 C ATOM 797 CD GLN A 100 -5.628 11.636 4.265 1.00 0.00 C ATOM 798 OE1 GLN A 100 -4.971 11.432 5.284 1.00 0.00 O ATOM 799 NE2 GLN A 100 -5.551 12.776 3.597 1.00 0.00 N ATOM 0 H GLN A 100 -6.062 8.229 1.939 1.00 0.00 H new ATOM 0 HA GLN A 100 -8.599 9.557 2.245 1.00 0.00 H new ATOM 0 HB2 GLN A 100 -5.762 10.520 1.745 1.00 0.00 H new ATOM 0 HB3 GLN A 100 -7.127 11.604 1.928 1.00 0.00 H new ATOM 0 HG2 GLN A 100 -7.552 10.704 4.194 1.00 0.00 H new ATOM 0 HG3 GLN A 100 -6.209 9.593 4.013 1.00 0.00 H new ATOM 0 HE21 GLN A 100 -6.110 12.912 2.755 1.00 0.00 H new ATOM 0 HE22 GLN A 100 -4.932 13.518 3.924 1.00 0.00 H new ATOM 808 N GLN A 101 -7.492 8.999 -0.696 1.00 0.00 N ATOM 809 CA GLN A 101 -7.817 9.095 -2.115 1.00 0.00 C ATOM 810 C GLN A 101 -9.036 8.234 -2.417 1.00 0.00 C ATOM 811 O GLN A 101 -9.756 8.465 -3.390 1.00 0.00 O ATOM 812 CB GLN A 101 -6.631 8.653 -2.974 1.00 0.00 C ATOM 813 CG GLN A 101 -5.395 9.519 -2.792 1.00 0.00 C ATOM 814 CD GLN A 101 -4.177 8.962 -3.504 1.00 0.00 C ATOM 815 OE1 GLN A 101 -4.288 8.307 -4.539 1.00 0.00 O ATOM 816 NE2 GLN A 101 -3.005 9.211 -2.945 1.00 0.00 N ATOM 0 H GLN A 101 -6.834 8.254 -0.466 1.00 0.00 H new ATOM 0 HA GLN A 101 -8.040 10.134 -2.355 1.00 0.00 H new ATOM 0 HB2 GLN A 101 -6.381 7.621 -2.730 1.00 0.00 H new ATOM 0 HB3 GLN A 101 -6.926 8.670 -4.023 1.00 0.00 H new ATOM 0 HG2 GLN A 101 -5.601 10.522 -3.166 1.00 0.00 H new ATOM 0 HG3 GLN A 101 -5.177 9.614 -1.728 1.00 0.00 H new ATOM 0 HE21 GLN A 101 -2.956 9.759 -2.086 1.00 0.00 H new ATOM 0 HE22 GLN A 101 -2.150 8.855 -3.373 1.00 0.00 H new