USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 319 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 17 CYS SG : rot -16:sc= 0.0134 USER MOD Single : A 20 THR OG1 : rot -80:sc= -1.81 USER MOD Single : A 24 GLN : amide:sc= -0.612 X(o=-0.61,f=-0.43) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= 0.0866 K(o=0.087,f=-0.8) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0.0245 USER MOD Single : A 35 SER OG : rot 180:sc= 0.0658 USER MOD Single : A 37 GLN : amide:sc= -0.0513 X(o=-0.051,f=0) USER MOD Single : A 40 GLN : amide:sc= -1.22! C(o=-1.2!,f=-5.7!) USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.3 USER MOD Single : A 55 CYS SG : rot 180:sc= -2.21 USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 74 THR OG1 : rot 150:sc= -1.28 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 17 -2.558 -8.248 3.468 1.00 0.00 N ATOM 27 CA CYS A 17 -2.633 -6.808 3.682 1.00 0.00 C ATOM 28 C CYS A 17 -1.504 -6.352 4.588 1.00 0.00 C ATOM 29 O CYS A 17 -1.309 -6.895 5.675 1.00 0.00 O ATOM 30 CB CYS A 17 -3.982 -6.399 4.283 1.00 0.00 C ATOM 31 SG CYS A 17 -4.680 -7.578 5.467 1.00 0.00 S ATOM 0 HA CYS A 17 -2.535 -6.323 2.711 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.865 -5.435 4.779 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.696 -6.256 3.472 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.074 -8.722 5.349 1.00 0.00 H new ATOM 37 N GLU A 18 -0.766 -5.350 4.141 1.00 0.00 N ATOM 38 CA GLU A 18 0.342 -4.819 4.921 1.00 0.00 C ATOM 39 C GLU A 18 0.217 -3.317 5.042 1.00 0.00 C ATOM 40 O GLU A 18 -0.283 -2.666 4.138 1.00 0.00 O ATOM 41 CB GLU A 18 1.684 -5.186 4.286 1.00 0.00 C ATOM 42 CG GLU A 18 2.889 -4.644 5.039 1.00 0.00 C ATOM 43 CD GLU A 18 4.204 -5.123 4.458 1.00 0.00 C ATOM 44 OE1 GLU A 18 4.441 -6.350 4.457 1.00 0.00 O ATOM 45 OE2 GLU A 18 4.997 -4.273 4.002 1.00 0.00 O ATOM 0 H GLU A 18 -0.913 -4.888 3.244 1.00 0.00 H new ATOM 0 HA GLU A 18 0.304 -5.263 5.916 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.763 -6.272 4.227 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.707 -4.809 3.264 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.864 -3.554 5.021 1.00 0.00 H new ATOM 0 HG3 GLU A 18 2.826 -4.947 6.084 1.00 0.00 H new ATOM 52 N LEU A 19 0.683 -2.774 6.150 1.00 0.00 N ATOM 53 CA LEU A 19 0.618 -1.330 6.360 1.00 0.00 C ATOM 54 C LEU A 19 1.703 -0.645 5.549 1.00 0.00 C ATOM 55 O LEU A 19 2.844 -1.104 5.500 1.00 0.00 O ATOM 56 CB LEU A 19 0.766 -0.954 7.834 1.00 0.00 C ATOM 57 CG LEU A 19 0.230 -1.975 8.838 1.00 0.00 C ATOM 58 CD1 LEU A 19 0.288 -1.411 10.248 1.00 0.00 C ATOM 59 CD2 LEU A 19 -1.194 -2.379 8.483 1.00 0.00 C ATOM 0 H LEU A 19 1.107 -3.299 6.915 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.366 -0.995 6.031 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.823 -0.788 8.043 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.255 -0.006 8.001 1.00 0.00 H new ATOM 0 HG LEU A 19 0.859 -2.864 8.794 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.097 -2.149 10.951 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.321 -1.172 10.502 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.318 -0.507 10.303 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.558 -3.106 9.209 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.836 -1.499 8.498 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.209 -2.822 7.487 1.00 0.00 H new ATOM 71 N THR A 20 1.330 0.437 4.889 1.00 0.00 N ATOM 72 CA THR A 20 2.256 1.170 4.046 1.00 0.00 C ATOM 73 C THR A 20 2.067 2.680 4.184 1.00 0.00 C ATOM 74 O THR A 20 0.956 3.164 4.386 1.00 0.00 O ATOM 75 CB THR A 20 2.049 0.733 2.591 1.00 0.00 C ATOM 76 OG1 THR A 20 2.390 -0.632 2.428 1.00 0.00 O ATOM 77 CG2 THR A 20 2.854 1.522 1.588 1.00 0.00 C ATOM 0 H THR A 20 0.389 0.828 4.921 1.00 0.00 H new ATOM 0 HA THR A 20 3.275 0.945 4.361 1.00 0.00 H new ATOM 0 HB THR A 20 0.992 0.914 2.394 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.363 -0.719 2.351 1.00 0.00 H new ATOM 0 HG21 THR A 20 2.650 1.150 0.584 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.578 2.575 1.648 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.916 1.412 1.807 1.00 0.00 H new ATOM 85 N VAL A 21 3.162 3.417 4.047 1.00 0.00 N ATOM 86 CA VAL A 21 3.130 4.868 4.124 1.00 0.00 C ATOM 87 C VAL A 21 3.523 5.462 2.778 1.00 0.00 C ATOM 88 O VAL A 21 4.524 5.058 2.186 1.00 0.00 O ATOM 89 CB VAL A 21 4.081 5.408 5.211 1.00 0.00 C ATOM 90 CG1 VAL A 21 3.426 5.337 6.581 1.00 0.00 C ATOM 91 CG2 VAL A 21 5.406 4.657 5.204 1.00 0.00 C ATOM 0 H VAL A 21 4.090 3.027 3.881 1.00 0.00 H new ATOM 0 HA VAL A 21 2.113 5.161 4.387 1.00 0.00 H new ATOM 0 HB VAL A 21 4.290 6.454 4.986 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.114 5.723 7.334 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.515 5.936 6.580 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.178 4.301 6.813 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.056 5.059 5.981 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.226 3.599 5.394 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.886 4.775 4.232 1.00 0.00 H new ATOM 101 N VAL A 22 2.734 6.410 2.285 1.00 0.00 N ATOM 102 CA VAL A 22 3.019 7.027 1.003 1.00 0.00 C ATOM 103 C VAL A 22 4.062 8.127 1.122 1.00 0.00 C ATOM 104 O VAL A 22 3.941 9.034 1.947 1.00 0.00 O ATOM 105 CB VAL A 22 1.760 7.593 0.310 1.00 0.00 C ATOM 106 CG1 VAL A 22 1.165 6.554 -0.613 1.00 0.00 C ATOM 107 CG2 VAL A 22 0.714 8.081 1.303 1.00 0.00 C ATOM 0 H VAL A 22 1.899 6.763 2.752 1.00 0.00 H new ATOM 0 HA VAL A 22 3.413 6.223 0.382 1.00 0.00 H new ATOM 0 HB VAL A 22 2.074 8.461 -0.270 1.00 0.00 H new ATOM 0 HG11 VAL A 22 0.278 6.963 -1.097 1.00 0.00 H new ATOM 0 HG12 VAL A 22 1.898 6.279 -1.372 1.00 0.00 H new ATOM 0 HG13 VAL A 22 0.890 5.671 -0.037 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -0.149 8.468 0.761 1.00 0.00 H new ATOM 0 HG22 VAL A 22 0.402 7.253 1.939 1.00 0.00 H new ATOM 0 HG23 VAL A 22 1.140 8.872 1.921 1.00 0.00 H new ATOM 117 N LEU A 23 5.092 8.028 0.293 1.00 0.00 N ATOM 118 CA LEU A 23 6.174 8.997 0.294 1.00 0.00 C ATOM 119 C LEU A 23 5.769 10.308 -0.380 1.00 0.00 C ATOM 120 O LEU A 23 6.320 11.361 -0.066 1.00 0.00 O ATOM 121 CB LEU A 23 7.422 8.431 -0.397 1.00 0.00 C ATOM 122 CG LEU A 23 7.602 6.912 -0.313 1.00 0.00 C ATOM 123 CD1 LEU A 23 8.956 6.505 -0.875 1.00 0.00 C ATOM 124 CD2 LEU A 23 7.453 6.430 1.123 1.00 0.00 C ATOM 0 H LEU A 23 5.199 7.280 -0.392 1.00 0.00 H new ATOM 0 HA LEU A 23 6.404 9.206 1.339 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.392 8.716 -1.449 1.00 0.00 H new ATOM 0 HB3 LEU A 23 8.301 8.906 0.038 1.00 0.00 H new ATOM 0 HG LEU A 23 6.823 6.441 -0.913 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.068 5.423 -0.808 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.024 6.813 -1.918 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.748 6.988 -0.302 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.585 5.349 1.159 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.207 6.909 1.748 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.460 6.687 1.492 1.00 0.00 H new ATOM 136 N GLN A 24 4.826 10.247 -1.317 1.00 0.00 N ATOM 137 CA GLN A 24 4.384 11.440 -2.017 1.00 0.00 C ATOM 138 C GLN A 24 2.870 11.418 -2.225 1.00 0.00 C ATOM 139 O GLN A 24 2.272 10.350 -2.357 1.00 0.00 O ATOM 140 CB GLN A 24 5.148 11.566 -3.343 1.00 0.00 C ATOM 141 CG GLN A 24 4.631 10.715 -4.490 1.00 0.00 C ATOM 142 CD GLN A 24 4.889 11.347 -5.844 1.00 0.00 C ATOM 143 OE1 GLN A 24 4.057 12.089 -6.365 1.00 0.00 O ATOM 144 NE2 GLN A 24 6.048 11.054 -6.423 1.00 0.00 N ATOM 0 H GLN A 24 4.358 9.387 -1.605 1.00 0.00 H new ATOM 0 HA GLN A 24 4.604 12.320 -1.413 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.128 12.611 -3.654 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.191 11.306 -3.165 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.106 9.735 -4.454 1.00 0.00 H new ATOM 0 HG3 GLN A 24 3.560 10.555 -4.365 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.709 10.434 -5.955 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.277 11.449 -7.335 1.00 0.00 H new ATOM 153 N ASP A 25 2.255 12.595 -2.260 1.00 0.00 N ATOM 154 CA ASP A 25 0.811 12.678 -2.462 1.00 0.00 C ATOM 155 C ASP A 25 0.466 12.234 -3.873 1.00 0.00 C ATOM 156 O ASP A 25 1.234 12.436 -4.813 1.00 0.00 O ATOM 157 CB ASP A 25 0.231 14.093 -2.231 1.00 0.00 C ATOM 158 CG ASP A 25 1.189 15.083 -1.586 1.00 0.00 C ATOM 159 OD1 ASP A 25 2.283 15.303 -2.147 1.00 0.00 O ATOM 160 OD2 ASP A 25 0.842 15.638 -0.522 1.00 0.00 O ATOM 0 H ASP A 25 2.725 13.494 -2.153 1.00 0.00 H new ATOM 0 HA ASP A 25 0.362 12.021 -1.717 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -0.094 14.497 -3.190 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -0.656 14.008 -1.604 1.00 0.00 H new ATOM 165 N PHE A 26 -0.698 11.638 -4.004 1.00 0.00 N ATOM 166 CA PHE A 26 -1.180 11.162 -5.289 1.00 0.00 C ATOM 167 C PHE A 26 -2.673 11.331 -5.399 1.00 0.00 C ATOM 168 O PHE A 26 -3.378 11.330 -4.401 1.00 0.00 O ATOM 169 CB PHE A 26 -0.839 9.697 -5.504 1.00 0.00 C ATOM 170 CG PHE A 26 -1.126 9.219 -6.900 1.00 0.00 C ATOM 171 CD1 PHE A 26 -0.221 9.442 -7.923 1.00 0.00 C ATOM 172 CD2 PHE A 26 -2.304 8.545 -7.187 1.00 0.00 C ATOM 173 CE1 PHE A 26 -0.482 9.004 -9.207 1.00 0.00 C ATOM 174 CE2 PHE A 26 -2.571 8.105 -8.469 1.00 0.00 C ATOM 175 CZ PHE A 26 -1.658 8.334 -9.481 1.00 0.00 C ATOM 0 H PHE A 26 -1.338 11.468 -3.228 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.684 11.760 -6.053 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.217 9.541 -5.284 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.405 9.092 -4.796 1.00 0.00 H new ATOM 0 HD1 PHE A 26 0.701 9.965 -7.715 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -3.020 8.362 -6.400 1.00 0.00 H new ATOM 0 HE1 PHE A 26 0.233 9.185 -9.996 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.492 7.583 -8.680 1.00 0.00 H new ATOM 0 HZ PHE A 26 -1.864 7.990 -10.484 1.00 0.00 H new ATOM 185 N SER A 27 -3.151 11.464 -6.616 1.00 0.00 N ATOM 186 CA SER A 27 -4.550 11.600 -6.868 1.00 0.00 C ATOM 187 C SER A 27 -4.983 10.523 -7.848 1.00 0.00 C ATOM 188 O SER A 27 -4.273 10.225 -8.808 1.00 0.00 O ATOM 189 CB SER A 27 -4.823 12.974 -7.439 1.00 0.00 C ATOM 190 OG SER A 27 -3.706 13.464 -8.160 1.00 0.00 O ATOM 0 H SER A 27 -2.571 11.480 -7.455 1.00 0.00 H new ATOM 0 HA SER A 27 -5.113 11.486 -5.942 1.00 0.00 H new ATOM 0 HB2 SER A 27 -5.692 12.931 -8.096 1.00 0.00 H new ATOM 0 HB3 SER A 27 -5.068 13.664 -6.631 1.00 0.00 H new ATOM 0 HG SER A 27 -3.912 14.352 -8.519 1.00 0.00 H new ATOM 196 N ALA A 28 -6.127 9.922 -7.579 1.00 0.00 N ATOM 197 CA ALA A 28 -6.660 8.852 -8.399 1.00 0.00 C ATOM 198 C ALA A 28 -6.651 9.157 -9.891 1.00 0.00 C ATOM 199 O ALA A 28 -6.183 10.205 -10.337 1.00 0.00 O ATOM 200 CB ALA A 28 -8.070 8.530 -7.962 1.00 0.00 C ATOM 0 H ALA A 28 -6.715 10.164 -6.781 1.00 0.00 H new ATOM 0 HA ALA A 28 -6.000 7.997 -8.252 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.468 7.725 -8.580 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -8.065 8.217 -6.918 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.696 9.415 -8.072 1.00 0.00 H new ATOM 206 N ALA A 29 -7.190 8.209 -10.651 1.00 0.00 N ATOM 207 CA ALA A 29 -7.277 8.310 -12.104 1.00 0.00 C ATOM 208 C ALA A 29 -7.736 6.984 -12.703 1.00 0.00 C ATOM 209 O ALA A 29 -8.372 6.959 -13.757 1.00 0.00 O ATOM 210 CB ALA A 29 -5.937 8.719 -12.710 1.00 0.00 C ATOM 0 H ALA A 29 -7.581 7.345 -10.275 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.010 9.081 -12.341 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -6.033 8.786 -13.794 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.638 9.689 -12.312 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.181 7.975 -12.458 1.00 0.00 H new ATOM 216 N HIS A 30 -7.405 5.877 -12.031 1.00 0.00 N ATOM 217 CA HIS A 30 -7.786 4.558 -12.515 1.00 0.00 C ATOM 218 C HIS A 30 -8.954 3.977 -11.717 1.00 0.00 C ATOM 219 O HIS A 30 -9.460 4.590 -10.772 1.00 0.00 O ATOM 220 CB HIS A 30 -6.590 3.603 -12.481 1.00 0.00 C ATOM 221 CG HIS A 30 -6.418 2.814 -13.742 1.00 0.00 C ATOM 222 ND1 HIS A 30 -6.903 1.533 -13.901 1.00 0.00 N ATOM 223 CD2 HIS A 30 -5.810 3.131 -14.910 1.00 0.00 C ATOM 224 CE1 HIS A 30 -6.600 1.096 -15.111 1.00 0.00 C ATOM 225 NE2 HIS A 30 -5.938 2.047 -15.743 1.00 0.00 N ATOM 0 H HIS A 30 -6.878 5.873 -11.158 1.00 0.00 H new ATOM 0 HA HIS A 30 -8.115 4.673 -13.548 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -5.682 4.177 -12.295 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.709 2.914 -11.645 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -5.316 4.063 -15.143 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -6.851 0.126 -15.514 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -5.580 1.986 -16.696 1.00 0.00 H new ATOM 234 N SER A 31 -9.376 2.783 -12.127 1.00 0.00 N ATOM 235 CA SER A 31 -10.499 2.066 -11.511 1.00 0.00 C ATOM 236 C SER A 31 -10.544 2.215 -9.989 1.00 0.00 C ATOM 237 O SER A 31 -11.317 3.013 -9.460 1.00 0.00 O ATOM 238 CB SER A 31 -10.441 0.584 -11.889 1.00 0.00 C ATOM 239 OG SER A 31 -11.385 -0.169 -11.147 1.00 0.00 O ATOM 0 H SER A 31 -8.947 2.278 -12.903 1.00 0.00 H new ATOM 0 HA SER A 31 -11.412 2.518 -11.898 1.00 0.00 H new ATOM 0 HB2 SER A 31 -10.637 0.469 -12.955 1.00 0.00 H new ATOM 0 HB3 SER A 31 -9.438 0.198 -11.706 1.00 0.00 H new ATOM 0 HG SER A 31 -11.329 -1.112 -11.408 1.00 0.00 H new ATOM 245 N SER A 32 -9.729 1.436 -9.292 1.00 0.00 N ATOM 246 CA SER A 32 -9.701 1.482 -7.839 1.00 0.00 C ATOM 247 C SER A 32 -8.617 2.430 -7.331 1.00 0.00 C ATOM 248 O SER A 32 -7.886 2.097 -6.406 1.00 0.00 O ATOM 249 CB SER A 32 -9.482 0.076 -7.274 1.00 0.00 C ATOM 250 OG SER A 32 -8.496 -0.623 -8.013 1.00 0.00 O ATOM 0 H SER A 32 -9.081 0.767 -9.708 1.00 0.00 H new ATOM 0 HA SER A 32 -10.663 1.862 -7.496 1.00 0.00 H new ATOM 0 HB2 SER A 32 -9.178 0.144 -6.229 1.00 0.00 H new ATOM 0 HB3 SER A 32 -10.420 -0.479 -7.298 1.00 0.00 H new ATOM 0 HG SER A 32 -8.374 -1.517 -7.631 1.00 0.00 H new ATOM 256 N GLU A 33 -8.519 3.612 -7.940 1.00 0.00 N ATOM 257 CA GLU A 33 -7.532 4.600 -7.543 1.00 0.00 C ATOM 258 C GLU A 33 -8.135 5.618 -6.588 1.00 0.00 C ATOM 259 O GLU A 33 -9.345 5.845 -6.595 1.00 0.00 O ATOM 260 CB GLU A 33 -7.003 5.312 -8.780 1.00 0.00 C ATOM 261 CG GLU A 33 -5.770 4.664 -9.341 1.00 0.00 C ATOM 262 CD GLU A 33 -4.778 5.658 -9.913 1.00 0.00 C ATOM 263 OE1 GLU A 33 -5.204 6.550 -10.675 1.00 0.00 O ATOM 264 OE2 GLU A 33 -3.575 5.541 -9.600 1.00 0.00 O ATOM 0 H GLU A 33 -9.117 3.904 -8.713 1.00 0.00 H new ATOM 0 HA GLU A 33 -6.717 4.089 -7.031 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -7.780 5.328 -9.545 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -6.781 6.349 -8.530 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -5.283 4.086 -8.556 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -6.060 3.961 -10.122 1.00 0.00 H new ATOM 271 N LEU A 34 -7.290 6.246 -5.778 1.00 0.00 N ATOM 272 CA LEU A 34 -7.754 7.246 -4.847 1.00 0.00 C ATOM 273 C LEU A 34 -6.661 8.256 -4.555 1.00 0.00 C ATOM 274 O LEU A 34 -5.495 8.032 -4.871 1.00 0.00 O ATOM 275 CB LEU A 34 -8.248 6.607 -3.558 1.00 0.00 C ATOM 276 CG LEU A 34 -7.615 5.272 -3.160 1.00 0.00 C ATOM 277 CD1 LEU A 34 -6.266 5.480 -2.505 1.00 0.00 C ATOM 278 CD2 LEU A 34 -8.542 4.567 -2.198 1.00 0.00 C ATOM 0 H LEU A 34 -6.285 6.075 -5.753 1.00 0.00 H new ATOM 0 HA LEU A 34 -8.592 7.768 -5.308 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -8.086 7.315 -2.745 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -9.325 6.460 -3.643 1.00 0.00 H new ATOM 0 HG LEU A 34 -7.464 4.670 -4.056 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -5.841 4.514 -2.233 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.598 5.988 -3.201 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -6.387 6.088 -1.609 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -8.105 3.613 -1.905 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -8.688 5.187 -1.313 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -9.503 4.392 -2.681 1.00 0.00 H new ATOM 290 N SER A 35 -7.048 9.370 -3.959 1.00 0.00 N ATOM 291 CA SER A 35 -6.116 10.412 -3.630 1.00 0.00 C ATOM 292 C SER A 35 -5.494 10.168 -2.272 1.00 0.00 C ATOM 293 O SER A 35 -6.184 10.009 -1.264 1.00 0.00 O ATOM 294 CB SER A 35 -6.793 11.774 -3.653 1.00 0.00 C ATOM 295 OG SER A 35 -8.135 11.688 -3.206 1.00 0.00 O ATOM 0 H SER A 35 -8.013 9.569 -3.695 1.00 0.00 H new ATOM 0 HA SER A 35 -5.328 10.402 -4.383 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.240 12.468 -3.020 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.769 12.177 -4.665 1.00 0.00 H new ATOM 0 HG SER A 35 -8.545 12.578 -3.229 1.00 0.00 H new ATOM 301 N ILE A 36 -4.181 10.143 -2.270 1.00 0.00 N ATOM 302 CA ILE A 36 -3.407 9.922 -1.065 1.00 0.00 C ATOM 303 C ILE A 36 -2.446 11.080 -0.839 1.00 0.00 C ATOM 304 O ILE A 36 -2.206 11.889 -1.735 1.00 0.00 O ATOM 305 CB ILE A 36 -2.611 8.598 -1.127 1.00 0.00 C ATOM 306 CG1 ILE A 36 -2.096 8.339 -2.555 1.00 0.00 C ATOM 307 CG2 ILE A 36 -3.467 7.441 -0.625 1.00 0.00 C ATOM 308 CD1 ILE A 36 -3.143 7.831 -3.527 1.00 0.00 C ATOM 0 H ILE A 36 -3.615 10.276 -3.108 1.00 0.00 H new ATOM 0 HA ILE A 36 -4.110 9.856 -0.235 1.00 0.00 H new ATOM 0 HB ILE A 36 -1.742 8.681 -0.474 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -1.675 9.265 -2.948 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -1.283 7.614 -2.507 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -2.893 6.516 -0.675 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -3.764 7.629 0.407 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.357 7.350 -1.248 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -2.687 7.678 -4.505 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -3.549 6.887 -3.164 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -3.947 8.563 -3.611 1.00 0.00 H new ATOM 320 N GLN A 37 -1.918 11.162 0.368 1.00 0.00 N ATOM 321 CA GLN A 37 -1.005 12.218 0.743 1.00 0.00 C ATOM 322 C GLN A 37 0.256 11.671 1.399 1.00 0.00 C ATOM 323 O GLN A 37 0.232 10.643 2.068 1.00 0.00 O ATOM 324 CB GLN A 37 -1.711 13.180 1.687 1.00 0.00 C ATOM 325 CG GLN A 37 -2.374 14.351 0.980 1.00 0.00 C ATOM 326 CD GLN A 37 -3.821 14.545 1.390 1.00 0.00 C ATOM 327 OE1 GLN A 37 -4.712 14.628 0.545 1.00 0.00 O ATOM 328 NE2 GLN A 37 -4.062 14.618 2.694 1.00 0.00 N ATOM 0 H GLN A 37 -2.112 10.495 1.115 1.00 0.00 H new ATOM 0 HA GLN A 37 -0.699 12.741 -0.163 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -2.466 12.633 2.252 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.989 13.563 2.408 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -1.815 15.262 1.195 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -2.325 14.194 -0.097 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -3.293 14.544 3.360 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -5.016 14.748 3.030 1.00 0.00 H new ATOM 337 N VAL A 38 1.354 12.385 1.201 1.00 0.00 N ATOM 338 CA VAL A 38 2.645 12.004 1.761 1.00 0.00 C ATOM 339 C VAL A 38 2.609 11.977 3.295 1.00 0.00 C ATOM 340 O VAL A 38 2.198 12.947 3.931 1.00 0.00 O ATOM 341 CB VAL A 38 3.738 13.000 1.302 1.00 0.00 C ATOM 342 CG1 VAL A 38 3.317 14.433 1.600 1.00 0.00 C ATOM 343 CG2 VAL A 38 5.090 12.687 1.942 1.00 0.00 C ATOM 0 H VAL A 38 1.377 13.243 0.649 1.00 0.00 H new ATOM 0 HA VAL A 38 2.875 11.001 1.400 1.00 0.00 H new ATOM 0 HB VAL A 38 3.854 12.890 0.224 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.098 15.118 1.270 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.391 14.658 1.071 1.00 0.00 H new ATOM 0 HG13 VAL A 38 3.160 14.551 2.672 1.00 0.00 H new ATOM 0 HG21 VAL A 38 5.832 13.407 1.596 1.00 0.00 H new ATOM 0 HG22 VAL A 38 5.002 12.749 3.027 1.00 0.00 H new ATOM 0 HG23 VAL A 38 5.402 11.681 1.660 1.00 0.00 H new ATOM 353 N GLY A 39 3.089 10.882 3.880 1.00 0.00 N ATOM 354 CA GLY A 39 3.149 10.785 5.329 1.00 0.00 C ATOM 355 C GLY A 39 2.068 9.936 5.959 1.00 0.00 C ATOM 356 O GLY A 39 2.259 9.405 7.053 1.00 0.00 O ATOM 0 H GLY A 39 3.436 10.064 3.379 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.120 10.378 5.611 1.00 0.00 H new ATOM 0 HA3 GLY A 39 3.091 11.790 5.748 1.00 0.00 H new ATOM 360 N GLN A 40 0.932 9.815 5.297 1.00 0.00 N ATOM 361 CA GLN A 40 -0.162 9.039 5.834 1.00 0.00 C ATOM 362 C GLN A 40 0.139 7.550 5.813 1.00 0.00 C ATOM 363 O GLN A 40 1.101 7.104 5.186 1.00 0.00 O ATOM 364 CB GLN A 40 -1.447 9.348 5.084 1.00 0.00 C ATOM 365 CG GLN A 40 -1.547 8.678 3.740 1.00 0.00 C ATOM 366 CD GLN A 40 -2.784 9.084 2.971 1.00 0.00 C ATOM 367 OE1 GLN A 40 -2.997 10.264 2.691 1.00 0.00 O ATOM 368 NE2 GLN A 40 -3.609 8.107 2.624 1.00 0.00 N ATOM 0 H GLN A 40 0.747 10.244 4.390 1.00 0.00 H new ATOM 0 HA GLN A 40 -0.292 9.324 6.878 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -2.295 9.041 5.696 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -1.526 10.427 4.948 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -0.663 8.922 3.151 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -1.550 7.597 3.878 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -3.393 7.143 2.877 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -4.460 8.319 2.104 1.00 0.00 H new ATOM 377 N THR A 41 -0.701 6.788 6.494 1.00 0.00 N ATOM 378 CA THR A 41 -0.537 5.340 6.546 1.00 0.00 C ATOM 379 C THR A 41 -1.754 4.612 6.008 1.00 0.00 C ATOM 380 O THR A 41 -2.830 4.639 6.604 1.00 0.00 O ATOM 381 CB THR A 41 -0.251 4.834 7.972 1.00 0.00 C ATOM 382 OG1 THR A 41 1.051 5.210 8.384 1.00 0.00 O ATOM 383 CG2 THR A 41 -0.363 3.311 8.111 1.00 0.00 C ATOM 0 H THR A 41 -1.501 7.144 7.017 1.00 0.00 H new ATOM 0 HA THR A 41 0.324 5.122 5.914 1.00 0.00 H new ATOM 0 HB THR A 41 -1.013 5.295 8.600 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.214 4.881 9.293 1.00 0.00 H new ATOM 0 HG21 THR A 41 -0.149 3.023 9.140 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.372 2.995 7.848 1.00 0.00 H new ATOM 0 HG23 THR A 41 0.353 2.831 7.444 1.00 0.00 H new ATOM 391 N VAL A 42 -1.543 3.895 4.929 1.00 0.00 N ATOM 392 CA VAL A 42 -2.571 3.078 4.358 1.00 0.00 C ATOM 393 C VAL A 42 -1.934 1.745 3.974 1.00 0.00 C ATOM 394 O VAL A 42 -0.814 1.694 3.466 1.00 0.00 O ATOM 395 CB VAL A 42 -3.295 3.788 3.181 1.00 0.00 C ATOM 396 CG1 VAL A 42 -3.623 2.829 2.070 1.00 0.00 C ATOM 397 CG2 VAL A 42 -4.575 4.452 3.669 1.00 0.00 C ATOM 0 H VAL A 42 -0.655 3.866 4.429 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.365 2.895 5.082 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.614 4.544 2.791 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -4.129 3.363 1.266 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.703 2.385 1.689 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.275 2.042 2.449 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -5.071 4.945 2.833 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -5.239 3.697 4.090 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -4.333 5.190 4.434 1.00 0.00 H new ATOM 407 N GLU A 43 -2.633 0.677 4.285 1.00 0.00 N ATOM 408 CA GLU A 43 -2.124 -0.658 4.044 1.00 0.00 C ATOM 409 C GLU A 43 -2.239 -1.083 2.586 1.00 0.00 C ATOM 410 O GLU A 43 -3.302 -1.014 1.994 1.00 0.00 O ATOM 411 CB GLU A 43 -2.876 -1.657 4.921 1.00 0.00 C ATOM 412 CG GLU A 43 -4.353 -1.776 4.565 1.00 0.00 C ATOM 413 CD GLU A 43 -5.102 -2.719 5.485 1.00 0.00 C ATOM 414 OE1 GLU A 43 -5.029 -2.529 6.718 1.00 0.00 O ATOM 415 OE2 GLU A 43 -5.762 -3.647 4.974 1.00 0.00 O ATOM 0 H GLU A 43 -3.561 0.705 4.708 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.063 -0.644 4.294 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -2.407 -2.637 4.829 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -2.784 -1.356 5.965 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -4.814 -0.789 4.609 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.448 -2.126 3.537 1.00 0.00 H new ATOM 422 N LEU A 44 -1.130 -1.543 2.019 1.00 0.00 N ATOM 423 CA LEU A 44 -1.112 -1.991 0.646 1.00 0.00 C ATOM 424 C LEU A 44 -1.858 -3.295 0.468 1.00 0.00 C ATOM 425 O LEU A 44 -1.894 -4.152 1.369 1.00 0.00 O ATOM 426 CB LEU A 44 0.303 -2.139 0.115 1.00 0.00 C ATOM 427 CG LEU A 44 1.268 -2.956 0.976 1.00 0.00 C ATOM 428 CD1 LEU A 44 0.887 -4.430 0.944 1.00 0.00 C ATOM 429 CD2 LEU A 44 2.697 -2.762 0.494 1.00 0.00 C ATOM 0 H LEU A 44 -0.232 -1.613 2.497 1.00 0.00 H new ATOM 0 HA LEU A 44 -1.620 -1.217 0.070 1.00 0.00 H new ATOM 0 HB2 LEU A 44 0.252 -2.599 -0.872 1.00 0.00 H new ATOM 0 HB3 LEU A 44 0.724 -1.143 -0.019 1.00 0.00 H new ATOM 0 HG LEU A 44 1.201 -2.606 2.006 1.00 0.00 H new ATOM 0 HD11 LEU A 44 1.582 -4.999 1.561 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -0.125 -4.553 1.330 1.00 0.00 H new ATOM 0 HD13 LEU A 44 0.930 -4.795 -0.082 1.00 0.00 H new ATOM 0 HD21 LEU A 44 3.373 -3.349 1.115 1.00 0.00 H new ATOM 0 HD22 LEU A 44 2.779 -3.090 -0.542 1.00 0.00 H new ATOM 0 HD23 LEU A 44 2.964 -1.707 0.563 1.00 0.00 H new ATOM 441 N LEU A 45 -2.448 -3.418 -0.716 1.00 0.00 N ATOM 442 CA LEU A 45 -3.220 -4.593 -1.090 1.00 0.00 C ATOM 443 C LEU A 45 -2.304 -5.779 -1.371 1.00 0.00 C ATOM 444 O LEU A 45 -2.489 -6.855 -0.809 1.00 0.00 O ATOM 445 CB LEU A 45 -4.088 -4.314 -2.326 1.00 0.00 C ATOM 446 CG LEU A 45 -4.805 -2.956 -2.361 1.00 0.00 C ATOM 447 CD1 LEU A 45 -5.158 -2.569 -3.795 1.00 0.00 C ATOM 448 CD2 LEU A 45 -6.065 -3.006 -1.527 1.00 0.00 C ATOM 0 H LEU A 45 -2.403 -2.704 -1.443 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.870 -4.836 -0.250 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.457 -4.391 -3.212 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.840 -5.100 -2.401 1.00 0.00 H new ATOM 0 HG LEU A 45 -4.130 -2.206 -1.949 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -5.665 -1.604 -3.797 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -4.246 -2.501 -4.388 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -5.815 -3.325 -4.225 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -6.563 -2.037 -1.561 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -6.733 -3.771 -1.923 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.809 -3.246 -0.495 1.00 0.00 H new ATOM 460 N GLU A 46 -1.322 -5.592 -2.254 1.00 0.00 N ATOM 461 CA GLU A 46 -0.412 -6.655 -2.598 1.00 0.00 C ATOM 462 C GLU A 46 1.048 -6.184 -2.506 1.00 0.00 C ATOM 463 O GLU A 46 1.363 -5.260 -1.759 1.00 0.00 O ATOM 464 CB GLU A 46 -0.763 -7.178 -3.995 1.00 0.00 C ATOM 465 CG GLU A 46 -0.290 -6.301 -5.145 1.00 0.00 C ATOM 466 CD GLU A 46 -0.953 -6.665 -6.459 1.00 0.00 C ATOM 467 OE1 GLU A 46 -2.035 -6.114 -6.752 1.00 0.00 O ATOM 468 OE2 GLU A 46 -0.392 -7.506 -7.193 1.00 0.00 O ATOM 0 H GLU A 46 -1.147 -4.711 -2.737 1.00 0.00 H new ATOM 0 HA GLU A 46 -0.516 -7.473 -1.885 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -0.332 -8.172 -4.114 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -1.845 -7.290 -4.064 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -0.499 -5.257 -4.912 1.00 0.00 H new ATOM 0 HG3 GLU A 46 0.791 -6.394 -5.248 1.00 0.00 H new ATOM 577 N GLY A 53 8.439 -1.776 -8.657 1.00 0.00 N ATOM 578 CA GLY A 53 8.378 -0.330 -8.623 1.00 0.00 C ATOM 579 C GLY A 53 7.015 0.212 -8.258 1.00 0.00 C ATOM 580 O GLY A 53 6.838 1.422 -8.157 1.00 0.00 O ATOM 0 HA2 GLY A 53 9.110 0.039 -7.905 1.00 0.00 H new ATOM 0 HA3 GLY A 53 8.665 0.060 -9.600 1.00 0.00 H new ATOM 584 N TRP A 54 6.043 -0.674 -8.099 1.00 0.00 N ATOM 585 CA TRP A 54 4.683 -0.290 -7.780 1.00 0.00 C ATOM 586 C TRP A 54 4.221 -0.740 -6.383 1.00 0.00 C ATOM 587 O TRP A 54 4.798 -1.642 -5.777 1.00 0.00 O ATOM 588 CB TRP A 54 3.755 -0.849 -8.854 1.00 0.00 C ATOM 589 CG TRP A 54 3.204 -2.218 -8.568 1.00 0.00 C ATOM 590 CD1 TRP A 54 3.844 -3.261 -7.969 1.00 0.00 C ATOM 591 CD2 TRP A 54 1.886 -2.661 -8.849 1.00 0.00 C ATOM 592 NE1 TRP A 54 2.998 -4.346 -7.887 1.00 0.00 N ATOM 593 CE2 TRP A 54 1.785 -3.996 -8.424 1.00 0.00 C ATOM 594 CE3 TRP A 54 0.788 -2.048 -9.431 1.00 0.00 C ATOM 595 CZ2 TRP A 54 0.612 -4.732 -8.568 1.00 0.00 C ATOM 596 CZ3 TRP A 54 -0.380 -2.772 -9.576 1.00 0.00 C ATOM 597 CH2 TRP A 54 -0.460 -4.105 -9.147 1.00 0.00 C ATOM 0 H TRP A 54 6.179 -1.681 -8.189 1.00 0.00 H new ATOM 0 HA TRP A 54 4.647 0.799 -7.761 1.00 0.00 H new ATOM 0 HB2 TRP A 54 2.922 -0.159 -8.988 1.00 0.00 H new ATOM 0 HB3 TRP A 54 4.296 -0.882 -9.799 1.00 0.00 H new ATOM 0 HD1 TRP A 54 4.863 -3.241 -7.612 1.00 0.00 H new ATOM 0 HE1 TRP A 54 3.234 -5.257 -7.493 1.00 0.00 H new ATOM 0 HE3 TRP A 54 0.844 -1.023 -9.765 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.549 -5.758 -8.236 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 -1.244 -2.305 -10.026 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -1.385 -4.648 -9.276 1.00 0.00 H new ATOM 608 N CYS A 55 3.136 -0.112 -5.916 1.00 0.00 N ATOM 609 CA CYS A 55 2.528 -0.446 -4.624 1.00 0.00 C ATOM 610 C CYS A 55 1.078 0.018 -4.562 1.00 0.00 C ATOM 611 O CYS A 55 0.654 0.906 -5.296 1.00 0.00 O ATOM 612 CB CYS A 55 3.302 0.129 -3.448 1.00 0.00 C ATOM 613 SG CYS A 55 3.432 -0.989 -2.034 1.00 0.00 S ATOM 0 H CYS A 55 2.658 0.636 -6.419 1.00 0.00 H new ATOM 0 HA CYS A 55 2.562 -1.533 -4.544 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.305 0.394 -3.782 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.819 1.051 -3.125 1.00 0.00 H new ATOM 0 HG CYS A 55 4.109 -0.412 -1.086 1.00 0.00 H new ATOM 619 N LEU A 56 0.319 -0.628 -3.703 1.00 0.00 N ATOM 620 CA LEU A 56 -1.097 -0.340 -3.544 1.00 0.00 C ATOM 621 C LEU A 56 -1.417 0.271 -2.184 1.00 0.00 C ATOM 622 O LEU A 56 -0.621 0.164 -1.253 1.00 0.00 O ATOM 623 CB LEU A 56 -1.860 -1.636 -3.729 1.00 0.00 C ATOM 624 CG LEU A 56 -2.085 -2.064 -5.186 1.00 0.00 C ATOM 625 CD1 LEU A 56 -0.864 -1.760 -6.057 1.00 0.00 C ATOM 626 CD2 LEU A 56 -2.400 -3.545 -5.251 1.00 0.00 C ATOM 0 H LEU A 56 0.663 -1.369 -3.093 1.00 0.00 H new ATOM 0 HA LEU A 56 -1.392 0.398 -4.290 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -1.322 -2.432 -3.213 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -2.830 -1.539 -3.242 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.929 -1.492 -5.572 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -1.060 -2.077 -7.081 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -0.663 -0.689 -6.040 1.00 0.00 H new ATOM 0 HD13 LEU A 56 0.002 -2.298 -5.670 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -2.558 -3.838 -6.289 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.567 -4.113 -4.836 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -3.302 -3.751 -4.675 1.00 0.00 H new ATOM 638 N VAL A 57 -2.577 0.934 -2.073 1.00 0.00 N ATOM 639 CA VAL A 57 -2.963 1.559 -0.808 1.00 0.00 C ATOM 640 C VAL A 57 -4.435 1.286 -0.443 1.00 0.00 C ATOM 641 O VAL A 57 -5.336 1.667 -1.164 1.00 0.00 O ATOM 642 CB VAL A 57 -2.734 3.096 -0.865 1.00 0.00 C ATOM 643 CG1 VAL A 57 -1.341 3.448 -0.361 1.00 0.00 C ATOM 644 CG2 VAL A 57 -2.958 3.655 -2.263 1.00 0.00 C ATOM 0 H VAL A 57 -3.250 1.048 -2.830 1.00 0.00 H new ATOM 0 HA VAL A 57 -2.333 1.114 -0.038 1.00 0.00 H new ATOM 0 HB VAL A 57 -3.472 3.560 -0.210 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -1.199 4.528 -0.408 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -1.232 3.112 0.670 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -0.594 2.956 -0.984 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -2.787 4.732 -2.256 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -2.265 3.182 -2.959 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -3.982 3.452 -2.576 1.00 0.00 H new ATOM 816 N GLY A 68 -6.293 1.868 -3.418 1.00 0.00 N ATOM 817 CA GLY A 68 -5.605 2.650 -4.435 1.00 0.00 C ATOM 818 C GLY A 68 -4.423 1.966 -5.086 1.00 0.00 C ATOM 819 O GLY A 68 -4.069 0.837 -4.749 1.00 0.00 O ATOM 0 HA2 GLY A 68 -6.322 2.917 -5.211 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -5.262 3.581 -3.984 1.00 0.00 H new ATOM 823 N LEU A 69 -3.816 2.684 -6.031 1.00 0.00 N ATOM 824 CA LEU A 69 -2.661 2.196 -6.766 1.00 0.00 C ATOM 825 C LEU A 69 -1.713 3.331 -7.131 1.00 0.00 C ATOM 826 O LEU A 69 -2.128 4.369 -7.646 1.00 0.00 O ATOM 827 CB LEU A 69 -3.102 1.462 -8.028 1.00 0.00 C ATOM 828 CG LEU A 69 -3.288 -0.035 -7.841 1.00 0.00 C ATOM 829 CD1 LEU A 69 -4.691 -0.351 -7.342 1.00 0.00 C ATOM 830 CD2 LEU A 69 -2.988 -0.774 -9.135 1.00 0.00 C ATOM 0 H LEU A 69 -4.115 3.620 -6.305 1.00 0.00 H new ATOM 0 HA LEU A 69 -2.127 1.502 -6.116 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -4.040 1.893 -8.377 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -2.363 1.631 -8.811 1.00 0.00 H new ATOM 0 HG LEU A 69 -2.583 -0.376 -7.083 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -4.798 -1.428 -7.216 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -4.857 0.144 -6.385 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -5.424 0.005 -8.067 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -3.126 -1.844 -8.983 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -3.664 -0.428 -9.917 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -1.958 -0.580 -9.434 1.00 0.00 H new ATOM 842 N VAL A 70 -0.437 3.107 -6.867 1.00 0.00 N ATOM 843 CA VAL A 70 0.605 4.079 -7.164 1.00 0.00 C ATOM 844 C VAL A 70 1.939 3.361 -7.215 1.00 0.00 C ATOM 845 O VAL A 70 2.011 2.182 -6.875 1.00 0.00 O ATOM 846 CB VAL A 70 0.680 5.224 -6.118 1.00 0.00 C ATOM 847 CG1 VAL A 70 -0.057 6.449 -6.627 1.00 0.00 C ATOM 848 CG2 VAL A 70 0.132 4.799 -4.757 1.00 0.00 C ATOM 0 H VAL A 70 -0.093 2.247 -6.441 1.00 0.00 H new ATOM 0 HA VAL A 70 0.364 4.538 -8.123 1.00 0.00 H new ATOM 0 HB VAL A 70 1.733 5.470 -5.979 1.00 0.00 H new ATOM 0 HG11 VAL A 70 0.003 7.245 -5.884 1.00 0.00 H new ATOM 0 HG12 VAL A 70 0.398 6.787 -7.558 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -1.102 6.197 -6.805 1.00 0.00 H new ATOM 0 HG21 VAL A 70 0.205 5.633 -4.059 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -0.912 4.504 -4.861 1.00 0.00 H new ATOM 0 HG23 VAL A 70 0.711 3.957 -4.379 1.00 0.00 H new ATOM 858 N PRO A 71 3.026 4.030 -7.620 1.00 0.00 N ATOM 859 CA PRO A 71 4.306 3.391 -7.664 1.00 0.00 C ATOM 860 C PRO A 71 5.017 3.480 -6.326 1.00 0.00 C ATOM 861 O PRO A 71 4.776 4.391 -5.536 1.00 0.00 O ATOM 862 CB PRO A 71 5.059 4.138 -8.749 1.00 0.00 C ATOM 863 CG PRO A 71 4.406 5.489 -8.836 1.00 0.00 C ATOM 864 CD PRO A 71 3.113 5.430 -8.042 1.00 0.00 C ATOM 0 HA PRO A 71 4.231 2.324 -7.875 1.00 0.00 H new ATOM 0 HB2 PRO A 71 6.116 4.229 -8.501 1.00 0.00 H new ATOM 0 HB3 PRO A 71 4.999 3.611 -9.701 1.00 0.00 H new ATOM 0 HG2 PRO A 71 5.066 6.259 -8.436 1.00 0.00 H new ATOM 0 HG3 PRO A 71 4.205 5.750 -9.875 1.00 0.00 H new ATOM 0 HD2 PRO A 71 3.138 6.105 -7.186 1.00 0.00 H new ATOM 0 HD3 PRO A 71 2.256 5.718 -8.651 1.00 0.00 H new ATOM 872 N SER A 72 5.887 2.517 -6.083 1.00 0.00 N ATOM 873 CA SER A 72 6.653 2.438 -4.847 1.00 0.00 C ATOM 874 C SER A 72 7.312 3.774 -4.510 1.00 0.00 C ATOM 875 O SER A 72 7.568 4.071 -3.346 1.00 0.00 O ATOM 876 CB SER A 72 7.717 1.344 -4.952 1.00 0.00 C ATOM 877 OG SER A 72 8.365 1.142 -3.708 1.00 0.00 O ATOM 0 H SER A 72 6.085 1.762 -6.740 1.00 0.00 H new ATOM 0 HA SER A 72 5.960 2.191 -4.043 1.00 0.00 H new ATOM 0 HB2 SER A 72 7.255 0.413 -5.280 1.00 0.00 H new ATOM 0 HB3 SER A 72 8.452 1.619 -5.708 1.00 0.00 H new ATOM 0 HG SER A 72 9.039 0.437 -3.801 1.00 0.00 H new ATOM 883 N SER A 73 7.568 4.587 -5.534 1.00 0.00 N ATOM 884 CA SER A 73 8.176 5.895 -5.329 1.00 0.00 C ATOM 885 C SER A 73 7.299 6.747 -4.415 1.00 0.00 C ATOM 886 O SER A 73 7.800 7.557 -3.635 1.00 0.00 O ATOM 887 CB SER A 73 8.379 6.605 -6.670 1.00 0.00 C ATOM 888 OG SER A 73 8.931 7.897 -6.485 1.00 0.00 O ATOM 0 H SER A 73 7.364 4.362 -6.508 1.00 0.00 H new ATOM 0 HA SER A 73 9.148 5.755 -4.856 1.00 0.00 H new ATOM 0 HB2 SER A 73 9.039 6.012 -7.303 1.00 0.00 H new ATOM 0 HB3 SER A 73 7.425 6.685 -7.191 1.00 0.00 H new ATOM 0 HG SER A 73 9.052 8.329 -7.356 1.00 0.00 H new ATOM 894 N THR A 74 5.984 6.550 -4.513 1.00 0.00 N ATOM 895 CA THR A 74 5.031 7.283 -3.698 1.00 0.00 C ATOM 896 C THR A 74 4.558 6.445 -2.517 1.00 0.00 C ATOM 897 O THR A 74 3.813 6.929 -1.670 1.00 0.00 O ATOM 898 CB THR A 74 3.832 7.691 -4.549 1.00 0.00 C ATOM 899 OG1 THR A 74 2.823 6.697 -4.536 1.00 0.00 O ATOM 900 CG2 THR A 74 4.194 7.951 -5.988 1.00 0.00 C ATOM 0 H THR A 74 5.558 5.882 -5.156 1.00 0.00 H new ATOM 0 HA THR A 74 5.528 8.172 -3.310 1.00 0.00 H new ATOM 0 HB THR A 74 3.468 8.615 -4.099 1.00 0.00 H new ATOM 0 HG1 THR A 74 1.946 7.120 -4.646 1.00 0.00 H new ATOM 0 HG21 THR A 74 3.300 8.237 -6.542 1.00 0.00 H new ATOM 0 HG22 THR A 74 4.926 8.757 -6.039 1.00 0.00 H new ATOM 0 HG23 THR A 74 4.618 7.047 -6.425 1.00 0.00 H new ATOM 908 N LEU A 75 4.981 5.188 -2.477 1.00 0.00 N ATOM 909 CA LEU A 75 4.607 4.281 -1.430 1.00 0.00 C ATOM 910 C LEU A 75 5.843 3.790 -0.691 1.00 0.00 C ATOM 911 O LEU A 75 6.964 4.216 -0.963 1.00 0.00 O ATOM 912 CB LEU A 75 3.838 3.108 -2.034 1.00 0.00 C ATOM 913 CG LEU A 75 2.546 3.511 -2.759 1.00 0.00 C ATOM 914 CD1 LEU A 75 2.644 3.238 -4.261 1.00 0.00 C ATOM 915 CD2 LEU A 75 1.336 2.796 -2.164 1.00 0.00 C ATOM 0 H LEU A 75 5.596 4.779 -3.180 1.00 0.00 H new ATOM 0 HA LEU A 75 3.968 4.796 -0.712 1.00 0.00 H new ATOM 0 HB2 LEU A 75 4.487 2.585 -2.736 1.00 0.00 H new ATOM 0 HB3 LEU A 75 3.592 2.402 -1.241 1.00 0.00 H new ATOM 0 HG LEU A 75 2.413 4.584 -2.618 1.00 0.00 H new ATOM 0 HD11 LEU A 75 1.714 3.534 -4.746 1.00 0.00 H new ATOM 0 HD12 LEU A 75 3.471 3.810 -4.682 1.00 0.00 H new ATOM 0 HD13 LEU A 75 2.817 2.175 -4.427 1.00 0.00 H new ATOM 0 HD21 LEU A 75 0.435 3.100 -2.697 1.00 0.00 H new ATOM 0 HD22 LEU A 75 1.467 1.718 -2.259 1.00 0.00 H new ATOM 0 HD23 LEU A 75 1.240 3.058 -1.110 1.00 0.00 H new