USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 347 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 44 THR OG1 : rot -171:sc= 0.208 USER MOD Set 1.2: A 58 THR OG1 : rot -47:sc= 1.07 USER MOD Single : A 9 HIS : no HD1:sc= -1.23 K(o=-1.2,f=-0.13) USER MOD Single : A 10 CYS SG : rot -170:sc= -0.491 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -0.21 X(o=-0.21,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl 164:sc= -1.22 (180deg=-1.81) USER MOD Single : A 33 SER OG : rot -130:sc= 0 USER MOD Single : A 35 MET CE :methyl 150:sc= -1.94! (180deg=-3.78!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 73 N HIS A 9 -8.842 0.054 -0.417 1.00 0.00 N ATOM 74 CA HIS A 9 -8.261 -0.580 0.761 1.00 0.00 C ATOM 75 C HIS A 9 -7.092 -1.479 0.372 1.00 0.00 C ATOM 76 O HIS A 9 -7.233 -2.371 -0.466 1.00 0.00 O ATOM 77 CB HIS A 9 -9.321 -1.395 1.503 1.00 0.00 C ATOM 78 CG HIS A 9 -10.299 -2.074 0.594 1.00 0.00 C ATOM 79 ND1 HIS A 9 -11.590 -2.379 0.970 1.00 0.00 N ATOM 80 CD2 HIS A 9 -10.169 -2.506 -0.682 1.00 0.00 C ATOM 81 CE1 HIS A 9 -12.211 -2.971 -0.034 1.00 0.00 C ATOM 82 NE2 HIS A 9 -11.371 -3.060 -1.049 1.00 0.00 N ATOM 0 HA HIS A 9 -7.890 0.205 1.420 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -8.825 -2.147 2.117 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -9.864 -0.737 2.181 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -9.285 -2.429 -1.297 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -13.232 -3.323 -0.026 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -11.581 -3.473 -1.958 1.00 0.00 H new ATOM 91 N CYS A 10 -5.938 -1.239 0.985 1.00 0.00 N ATOM 92 CA CYS A 10 -4.743 -2.026 0.702 1.00 0.00 C ATOM 93 C CYS A 10 -3.924 -2.246 1.970 1.00 0.00 C ATOM 94 O CYS A 10 -3.965 -1.436 2.897 1.00 0.00 O ATOM 95 CB CYS A 10 -3.888 -1.330 -0.358 1.00 0.00 C ATOM 96 SG CYS A 10 -3.015 0.135 0.243 1.00 0.00 S ATOM 0 H CYS A 10 -5.805 -0.506 1.681 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.059 -2.998 0.322 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.158 -2.041 -0.745 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.527 -1.042 -1.193 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.491 0.771 -0.763 1.00 0.00 H new ATOM 102 N VAL A 11 -3.181 -3.347 2.004 1.00 0.00 N ATOM 103 CA VAL A 11 -2.352 -3.675 3.158 1.00 0.00 C ATOM 104 C VAL A 11 -0.921 -3.990 2.736 1.00 0.00 C ATOM 105 O VAL A 11 -0.694 -4.761 1.805 1.00 0.00 O ATOM 106 CB VAL A 11 -2.922 -4.875 3.937 1.00 0.00 C ATOM 107 CG1 VAL A 11 -4.321 -4.565 4.448 1.00 0.00 C ATOM 108 CG2 VAL A 11 -2.929 -6.121 3.063 1.00 0.00 C ATOM 0 H VAL A 11 -3.136 -4.027 1.245 1.00 0.00 H new ATOM 0 HA VAL A 11 -2.352 -2.798 3.806 1.00 0.00 H new ATOM 0 HB VAL A 11 -2.281 -5.065 4.798 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.707 -5.425 4.996 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.283 -3.700 5.110 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -4.977 -4.348 3.605 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -3.335 -6.960 3.629 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -3.547 -5.944 2.182 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.911 -6.352 2.751 1.00 0.00 H new ATOM 118 N ALA A 12 0.040 -3.388 3.428 1.00 0.00 N ATOM 119 CA ALA A 12 1.450 -3.606 3.127 1.00 0.00 C ATOM 120 C ALA A 12 1.785 -5.094 3.119 1.00 0.00 C ATOM 121 O ALA A 12 1.431 -5.824 4.045 1.00 0.00 O ATOM 122 CB ALA A 12 2.324 -2.871 4.131 1.00 0.00 C ATOM 0 H ALA A 12 -0.132 -2.745 4.201 1.00 0.00 H new ATOM 0 HA ALA A 12 1.649 -3.210 2.131 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.374 -3.043 3.894 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.112 -1.803 4.085 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.114 -3.240 5.135 1.00 0.00 H new ATOM 128 N ILE A 13 2.469 -5.536 2.069 1.00 0.00 N ATOM 129 CA ILE A 13 2.853 -6.936 1.942 1.00 0.00 C ATOM 130 C ILE A 13 4.167 -7.214 2.663 1.00 0.00 C ATOM 131 O ILE A 13 4.282 -8.181 3.416 1.00 0.00 O ATOM 132 CB ILE A 13 2.993 -7.350 0.465 1.00 0.00 C ATOM 133 CG1 ILE A 13 1.846 -6.764 -0.362 1.00 0.00 C ATOM 134 CG2 ILE A 13 3.023 -8.866 0.341 1.00 0.00 C ATOM 135 CD1 ILE A 13 2.050 -6.896 -1.855 1.00 0.00 C ATOM 0 H ILE A 13 2.769 -4.944 1.294 1.00 0.00 H new ATOM 0 HA ILE A 13 2.058 -7.523 2.402 1.00 0.00 H new ATOM 0 HB ILE A 13 3.933 -6.955 0.079 1.00 0.00 H new ATOM 0 HG12 ILE A 13 0.917 -7.262 -0.085 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.729 -5.710 -0.111 1.00 0.00 H new ATOM 0 HG21 ILE A 13 3.122 -9.143 -0.708 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.870 -9.260 0.902 1.00 0.00 H new ATOM 0 HG23 ILE A 13 2.098 -9.282 0.740 1.00 0.00 H new ATOM 0 HD11 ILE A 13 1.199 -6.460 -2.378 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.961 -6.373 -2.145 1.00 0.00 H new ATOM 0 HD13 ILE A 13 2.137 -7.950 -2.119 1.00 0.00 H new ATOM 147 N TYR A 14 5.156 -6.358 2.429 1.00 0.00 N ATOM 148 CA TYR A 14 6.464 -6.511 3.056 1.00 0.00 C ATOM 149 C TYR A 14 6.894 -5.218 3.742 1.00 0.00 C ATOM 150 O TYR A 14 6.479 -4.127 3.352 1.00 0.00 O ATOM 151 CB TYR A 14 7.507 -6.920 2.014 1.00 0.00 C ATOM 152 CG TYR A 14 7.034 -8.010 1.079 1.00 0.00 C ATOM 153 CD1 TYR A 14 6.944 -9.329 1.505 1.00 0.00 C ATOM 154 CD2 TYR A 14 6.675 -7.720 -0.232 1.00 0.00 C ATOM 155 CE1 TYR A 14 6.513 -10.327 0.654 1.00 0.00 C ATOM 156 CE2 TYR A 14 6.241 -8.711 -1.090 1.00 0.00 C ATOM 157 CZ TYR A 14 6.163 -10.014 -0.643 1.00 0.00 C ATOM 158 OH TYR A 14 5.731 -11.005 -1.494 1.00 0.00 O ATOM 0 H TYR A 14 5.077 -5.551 1.810 1.00 0.00 H new ATOM 0 HA TYR A 14 6.388 -7.293 3.811 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.784 -6.045 1.427 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.407 -7.258 2.527 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.216 -9.578 2.520 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.737 -6.701 -0.586 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.450 -11.347 1.002 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.964 -8.468 -2.105 1.00 0.00 H new ATOM 0 HH TYR A 14 5.523 -10.617 -2.370 1.00 0.00 H new ATOM 168 N HIS A 15 7.729 -5.350 4.768 1.00 0.00 N ATOM 169 CA HIS A 15 8.218 -4.193 5.509 1.00 0.00 C ATOM 170 C HIS A 15 8.964 -3.233 4.588 1.00 0.00 C ATOM 171 O HIS A 15 10.075 -3.521 4.142 1.00 0.00 O ATOM 172 CB HIS A 15 9.134 -4.640 6.649 1.00 0.00 C ATOM 173 CG HIS A 15 9.239 -3.642 7.760 1.00 0.00 C ATOM 174 ND1 HIS A 15 10.189 -2.643 7.787 1.00 0.00 N ATOM 175 CD2 HIS A 15 8.504 -3.491 8.887 1.00 0.00 C ATOM 176 CE1 HIS A 15 10.036 -1.923 8.884 1.00 0.00 C ATOM 177 NE2 HIS A 15 9.020 -2.416 9.568 1.00 0.00 N ATOM 0 H HIS A 15 8.081 -6.246 5.105 1.00 0.00 H new ATOM 0 HA HIS A 15 7.357 -3.671 5.928 1.00 0.00 H new ATOM 0 HB2 HIS A 15 8.764 -5.583 7.052 1.00 0.00 H new ATOM 0 HB3 HIS A 15 10.130 -4.833 6.250 1.00 0.00 H new ATOM 0 HD2 HIS A 15 7.668 -4.102 9.193 1.00 0.00 H new ATOM 0 HE1 HIS A 15 10.640 -1.075 9.172 1.00 0.00 H new ATOM 0 HE2 HIS A 15 8.674 -2.057 10.458 1.00 0.00 H new ATOM 186 N PHE A 16 8.346 -2.091 4.305 1.00 0.00 N ATOM 187 CA PHE A 16 8.951 -1.089 3.435 1.00 0.00 C ATOM 188 C PHE A 16 9.154 0.227 4.180 1.00 0.00 C ATOM 189 O PHE A 16 8.190 0.879 4.580 1.00 0.00 O ATOM 190 CB PHE A 16 8.077 -0.860 2.200 1.00 0.00 C ATOM 191 CG PHE A 16 8.558 0.261 1.325 1.00 0.00 C ATOM 192 CD1 PHE A 16 8.154 1.565 1.562 1.00 0.00 C ATOM 193 CD2 PHE A 16 9.416 0.012 0.265 1.00 0.00 C ATOM 194 CE1 PHE A 16 8.594 2.599 0.757 1.00 0.00 C ATOM 195 CE2 PHE A 16 9.860 1.042 -0.543 1.00 0.00 C ATOM 196 CZ PHE A 16 9.449 2.338 -0.295 1.00 0.00 C ATOM 0 H PHE A 16 7.426 -1.836 4.666 1.00 0.00 H new ATOM 0 HA PHE A 16 9.925 -1.460 3.118 1.00 0.00 H new ATOM 0 HB2 PHE A 16 8.042 -1.778 1.614 1.00 0.00 H new ATOM 0 HB3 PHE A 16 7.057 -0.648 2.521 1.00 0.00 H new ATOM 0 HD1 PHE A 16 7.488 1.776 2.385 1.00 0.00 H new ATOM 0 HD2 PHE A 16 9.741 -0.999 0.068 1.00 0.00 H new ATOM 0 HE1 PHE A 16 8.269 3.611 0.951 1.00 0.00 H new ATOM 0 HE2 PHE A 16 10.527 0.834 -1.367 1.00 0.00 H new ATOM 0 HZ PHE A 16 9.796 3.145 -0.923 1.00 0.00 H new ATOM 206 N GLU A 17 10.414 0.610 4.361 1.00 0.00 N ATOM 207 CA GLU A 17 10.743 1.847 5.059 1.00 0.00 C ATOM 208 C GLU A 17 11.015 2.975 4.068 1.00 0.00 C ATOM 209 O GLU A 17 11.837 2.836 3.162 1.00 0.00 O ATOM 210 CB GLU A 17 11.961 1.642 5.962 1.00 0.00 C ATOM 211 CG GLU A 17 13.246 1.372 5.197 1.00 0.00 C ATOM 212 CD GLU A 17 14.351 0.835 6.085 1.00 0.00 C ATOM 213 OE1 GLU A 17 14.143 -0.220 6.720 1.00 0.00 O ATOM 214 OE2 GLU A 17 15.426 1.469 6.145 1.00 0.00 O ATOM 0 H GLU A 17 11.223 0.082 4.034 1.00 0.00 H new ATOM 0 HA GLU A 17 9.887 2.125 5.674 1.00 0.00 H new ATOM 0 HB2 GLU A 17 12.096 2.528 6.582 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.767 0.808 6.636 1.00 0.00 H new ATOM 0 HG2 GLU A 17 13.046 0.657 4.399 1.00 0.00 H new ATOM 0 HG3 GLU A 17 13.582 2.294 4.722 1.00 0.00 H new ATOM 286 N ILE A 24 6.766 6.968 2.737 1.00 0.00 N ATOM 287 CA ILE A 24 6.291 6.537 4.046 1.00 0.00 C ATOM 288 C ILE A 24 6.711 5.101 4.338 1.00 0.00 C ATOM 289 O ILE A 24 6.938 4.311 3.421 1.00 0.00 O ATOM 290 CB ILE A 24 4.758 6.644 4.152 1.00 0.00 C ATOM 291 CG1 ILE A 24 4.281 6.116 5.507 1.00 0.00 C ATOM 292 CG2 ILE A 24 4.094 5.881 3.016 1.00 0.00 C ATOM 293 CD1 ILE A 24 2.875 6.545 5.861 1.00 0.00 C ATOM 0 HA ILE A 24 6.745 7.202 4.781 1.00 0.00 H new ATOM 0 HB ILE A 24 4.475 7.694 4.072 1.00 0.00 H new ATOM 0 HG12 ILE A 24 4.329 5.027 5.501 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.964 6.461 6.283 1.00 0.00 H new ATOM 0 HG21 ILE A 24 3.011 5.966 3.105 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.414 6.299 2.061 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.381 4.831 3.067 1.00 0.00 H new ATOM 0 HD11 ILE A 24 2.603 6.135 6.834 1.00 0.00 H new ATOM 0 HD12 ILE A 24 2.825 7.633 5.900 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.181 6.177 5.105 1.00 0.00 H new ATOM 305 N SER A 25 6.809 4.768 5.621 1.00 0.00 N ATOM 306 CA SER A 25 7.204 3.426 6.034 1.00 0.00 C ATOM 307 C SER A 25 5.996 2.631 6.523 1.00 0.00 C ATOM 308 O SER A 25 5.189 3.128 7.307 1.00 0.00 O ATOM 309 CB SER A 25 8.261 3.499 7.138 1.00 0.00 C ATOM 310 OG SER A 25 7.706 3.997 8.343 1.00 0.00 O ATOM 0 H SER A 25 6.620 5.408 6.392 1.00 0.00 H new ATOM 0 HA SER A 25 7.628 2.916 5.169 1.00 0.00 H new ATOM 0 HB2 SER A 25 8.681 2.508 7.310 1.00 0.00 H new ATOM 0 HB3 SER A 25 9.081 4.142 6.819 1.00 0.00 H new ATOM 0 HG SER A 25 8.401 4.032 9.033 1.00 0.00 H new ATOM 316 N MET A 26 5.881 1.394 6.052 1.00 0.00 N ATOM 317 CA MET A 26 4.773 0.529 6.442 1.00 0.00 C ATOM 318 C MET A 26 5.286 -0.798 6.990 1.00 0.00 C ATOM 319 O MET A 26 6.409 -1.209 6.698 1.00 0.00 O ATOM 320 CB MET A 26 3.850 0.278 5.247 1.00 0.00 C ATOM 321 CG MET A 26 4.580 -0.214 4.008 1.00 0.00 C ATOM 322 SD MET A 26 3.562 -0.129 2.523 1.00 0.00 S ATOM 323 CE MET A 26 4.760 -0.564 1.265 1.00 0.00 C ATOM 0 H MET A 26 6.540 0.968 5.401 1.00 0.00 H new ATOM 0 HA MET A 26 4.210 1.033 7.228 1.00 0.00 H new ATOM 0 HB2 MET A 26 3.095 -0.456 5.529 1.00 0.00 H new ATOM 0 HB3 MET A 26 3.323 1.201 5.006 1.00 0.00 H new ATOM 0 HG2 MET A 26 5.481 0.382 3.861 1.00 0.00 H new ATOM 0 HG3 MET A 26 4.901 -1.244 4.165 1.00 0.00 H new ATOM 0 HE1 MET A 26 4.240 -0.832 0.345 1.00 0.00 H new ATOM 0 HE2 MET A 26 5.415 0.286 1.077 1.00 0.00 H new ATOM 0 HE3 MET A 26 5.354 -1.412 1.606 1.00 0.00 H new ATOM 333 N ALA A 27 4.457 -1.465 7.787 1.00 0.00 N ATOM 334 CA ALA A 27 4.827 -2.746 8.375 1.00 0.00 C ATOM 335 C ALA A 27 4.238 -3.906 7.579 1.00 0.00 C ATOM 336 O ALA A 27 3.271 -3.733 6.838 1.00 0.00 O ATOM 337 CB ALA A 27 4.370 -2.813 9.825 1.00 0.00 C ATOM 0 H ALA A 27 3.524 -1.139 8.040 1.00 0.00 H new ATOM 0 HA ALA A 27 5.913 -2.832 8.343 1.00 0.00 H new ATOM 0 HB1 ALA A 27 4.653 -3.775 10.252 1.00 0.00 H new ATOM 0 HB2 ALA A 27 4.842 -2.011 10.393 1.00 0.00 H new ATOM 0 HB3 ALA A 27 3.287 -2.700 9.871 1.00 0.00 H new ATOM 343 N GLU A 28 4.829 -5.086 7.736 1.00 0.00 N ATOM 344 CA GLU A 28 4.362 -6.273 7.030 1.00 0.00 C ATOM 345 C GLU A 28 2.938 -6.630 7.446 1.00 0.00 C ATOM 346 O GLU A 28 2.703 -7.094 8.561 1.00 0.00 O ATOM 347 CB GLU A 28 5.295 -7.455 7.302 1.00 0.00 C ATOM 348 CG GLU A 28 5.129 -8.601 6.317 1.00 0.00 C ATOM 349 CD GLU A 28 6.022 -9.783 6.642 1.00 0.00 C ATOM 350 OE1 GLU A 28 7.117 -9.564 7.201 1.00 0.00 O ATOM 351 OE2 GLU A 28 5.625 -10.927 6.336 1.00 0.00 O ATOM 0 H GLU A 28 5.631 -5.245 8.345 1.00 0.00 H new ATOM 0 HA GLU A 28 4.366 -6.053 5.962 1.00 0.00 H new ATOM 0 HB2 GLU A 28 6.327 -7.107 7.271 1.00 0.00 H new ATOM 0 HB3 GLU A 28 5.114 -7.825 8.311 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.089 -8.926 6.315 1.00 0.00 H new ATOM 0 HG3 GLU A 28 5.354 -8.246 5.311 1.00 0.00 H new ATOM 358 N GLY A 29 1.990 -6.408 6.541 1.00 0.00 N ATOM 359 CA GLY A 29 0.601 -6.710 6.832 1.00 0.00 C ATOM 360 C GLY A 29 -0.083 -5.602 7.609 1.00 0.00 C ATOM 361 O GLY A 29 -0.904 -5.867 8.486 1.00 0.00 O ATOM 0 H GLY A 29 2.159 -6.024 5.611 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.066 -6.878 5.898 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.546 -7.637 7.402 1.00 0.00 H new ATOM 365 N GLU A 30 0.259 -4.358 7.288 1.00 0.00 N ATOM 366 CA GLU A 30 -0.327 -3.207 7.966 1.00 0.00 C ATOM 367 C GLU A 30 -1.423 -2.575 7.114 1.00 0.00 C ATOM 368 O GLU A 30 -1.306 -2.493 5.891 1.00 0.00 O ATOM 369 CB GLU A 30 0.753 -2.169 8.280 1.00 0.00 C ATOM 370 CG GLU A 30 0.241 -0.983 9.080 1.00 0.00 C ATOM 371 CD GLU A 30 -0.427 -1.397 10.376 1.00 0.00 C ATOM 372 OE1 GLU A 30 0.112 -2.292 11.061 1.00 0.00 O ATOM 373 OE2 GLU A 30 -1.489 -0.828 10.705 1.00 0.00 O ATOM 0 H GLU A 30 0.938 -4.122 6.564 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.771 -3.553 8.899 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.558 -2.651 8.835 1.00 0.00 H new ATOM 0 HB3 GLU A 30 1.182 -1.808 7.345 1.00 0.00 H new ATOM 0 HG2 GLU A 30 1.072 -0.314 9.302 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.469 -0.420 8.474 1.00 0.00 H new ATOM 380 N ASP A 31 -2.490 -2.129 7.769 1.00 0.00 N ATOM 381 CA ASP A 31 -3.608 -1.504 7.074 1.00 0.00 C ATOM 382 C ASP A 31 -3.248 -0.090 6.626 1.00 0.00 C ATOM 383 O ASP A 31 -2.596 0.657 7.357 1.00 0.00 O ATOM 384 CB ASP A 31 -4.842 -1.467 7.977 1.00 0.00 C ATOM 385 CG ASP A 31 -5.434 -2.844 8.205 1.00 0.00 C ATOM 386 OD1 ASP A 31 -6.022 -3.401 7.255 1.00 0.00 O ATOM 387 OD2 ASP A 31 -5.309 -3.364 9.334 1.00 0.00 O ATOM 0 H ASP A 31 -2.603 -2.189 8.781 1.00 0.00 H new ATOM 0 HA ASP A 31 -3.832 -2.100 6.190 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -4.573 -1.027 8.937 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -5.597 -0.820 7.530 1.00 0.00 H new ATOM 392 N LEU A 32 -3.675 0.270 5.421 1.00 0.00 N ATOM 393 CA LEU A 32 -3.397 1.594 4.875 1.00 0.00 C ATOM 394 C LEU A 32 -4.608 2.139 4.124 1.00 0.00 C ATOM 395 O LEU A 32 -5.460 1.379 3.666 1.00 0.00 O ATOM 396 CB LEU A 32 -2.186 1.538 3.941 1.00 0.00 C ATOM 397 CG LEU A 32 -0.943 0.842 4.495 1.00 0.00 C ATOM 398 CD1 LEU A 32 -0.042 0.377 3.362 1.00 0.00 C ATOM 399 CD2 LEU A 32 -0.186 1.769 5.435 1.00 0.00 C ATOM 0 H LEU A 32 -4.215 -0.336 4.803 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.177 2.264 5.706 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.483 1.031 3.023 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -1.915 2.558 3.668 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.262 -0.033 5.060 1.00 0.00 H new ATOM 0 HD11 LEU A 32 0.838 -0.116 3.776 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.586 -0.323 2.728 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.269 1.237 2.769 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.696 1.256 5.820 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.122 2.664 4.894 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.832 2.052 6.266 1.00 0.00 H new ATOM 411 N SER A 33 -4.676 3.461 4.001 1.00 0.00 N ATOM 412 CA SER A 33 -5.783 4.108 3.308 1.00 0.00 C ATOM 413 C SER A 33 -5.347 4.604 1.932 1.00 0.00 C ATOM 414 O SER A 33 -4.588 5.568 1.819 1.00 0.00 O ATOM 415 CB SER A 33 -6.319 5.276 4.137 1.00 0.00 C ATOM 416 OG SER A 33 -7.348 4.850 5.013 1.00 0.00 O ATOM 0 H SER A 33 -3.977 4.105 4.372 1.00 0.00 H new ATOM 0 HA SER A 33 -6.576 3.372 3.176 1.00 0.00 H new ATOM 0 HB2 SER A 33 -5.507 5.720 4.713 1.00 0.00 H new ATOM 0 HB3 SER A 33 -6.700 6.052 3.473 1.00 0.00 H new ATOM 0 HG SER A 33 -8.123 5.442 4.919 1.00 0.00 H new ATOM 422 N LEU A 34 -5.831 3.938 0.890 1.00 0.00 N ATOM 423 CA LEU A 34 -5.492 4.310 -0.480 1.00 0.00 C ATOM 424 C LEU A 34 -5.989 5.716 -0.801 1.00 0.00 C ATOM 425 O LEU A 34 -7.178 6.008 -0.674 1.00 0.00 O ATOM 426 CB LEU A 34 -6.093 3.306 -1.465 1.00 0.00 C ATOM 427 CG LEU A 34 -5.318 3.097 -2.767 1.00 0.00 C ATOM 428 CD1 LEU A 34 -5.115 4.421 -3.486 1.00 0.00 C ATOM 429 CD2 LEU A 34 -3.979 2.428 -2.488 1.00 0.00 C ATOM 0 H LEU A 34 -6.459 3.138 0.967 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.406 4.298 -0.576 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.184 2.344 -0.962 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -7.103 3.632 -1.715 1.00 0.00 H new ATOM 0 HG LEU A 34 -5.901 2.442 -3.414 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -4.562 4.252 -4.410 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -6.085 4.861 -3.719 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -4.553 5.100 -2.845 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -3.441 2.287 -3.425 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.389 3.058 -1.822 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -4.147 1.460 -2.017 1.00 0.00 H new ATOM 441 N MET A 35 -5.072 6.581 -1.221 1.00 0.00 N ATOM 442 CA MET A 35 -5.418 7.955 -1.564 1.00 0.00 C ATOM 443 C MET A 35 -5.041 8.266 -3.009 1.00 0.00 C ATOM 444 O MET A 35 -5.873 8.724 -3.792 1.00 0.00 O ATOM 445 CB MET A 35 -4.716 8.932 -0.620 1.00 0.00 C ATOM 446 CG MET A 35 -5.305 8.953 0.781 1.00 0.00 C ATOM 447 SD MET A 35 -6.698 10.087 0.933 1.00 0.00 S ATOM 448 CE MET A 35 -8.005 9.121 0.180 1.00 0.00 C ATOM 0 H MET A 35 -4.084 6.355 -1.332 1.00 0.00 H new ATOM 0 HA MET A 35 -6.497 8.069 -1.456 1.00 0.00 H new ATOM 0 HB2 MET A 35 -3.660 8.669 -0.557 1.00 0.00 H new ATOM 0 HB3 MET A 35 -4.770 9.935 -1.043 1.00 0.00 H new ATOM 0 HG2 MET A 35 -5.629 7.948 1.049 1.00 0.00 H new ATOM 0 HG3 MET A 35 -4.530 9.239 1.492 1.00 0.00 H new ATOM 0 HE1 MET A 35 -8.960 9.385 0.634 1.00 0.00 H new ATOM 0 HE2 MET A 35 -8.041 9.329 -0.889 1.00 0.00 H new ATOM 0 HE3 MET A 35 -7.810 8.060 0.337 1.00 0.00 H new ATOM 458 N GLU A 36 -3.782 8.014 -3.355 1.00 0.00 N ATOM 459 CA GLU A 36 -3.296 8.269 -4.706 1.00 0.00 C ATOM 460 C GLU A 36 -3.049 6.960 -5.451 1.00 0.00 C ATOM 461 O GLU A 36 -2.191 6.167 -5.065 1.00 0.00 O ATOM 462 CB GLU A 36 -2.009 9.094 -4.661 1.00 0.00 C ATOM 463 CG GLU A 36 -1.716 9.837 -5.954 1.00 0.00 C ATOM 464 CD GLU A 36 -2.882 10.690 -6.413 1.00 0.00 C ATOM 465 OE1 GLU A 36 -3.307 11.577 -5.643 1.00 0.00 O ATOM 466 OE2 GLU A 36 -3.370 10.472 -7.542 1.00 0.00 O ATOM 0 H GLU A 36 -3.081 7.634 -2.719 1.00 0.00 H new ATOM 0 HA GLU A 36 -4.061 8.832 -5.240 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -2.078 9.814 -3.846 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -1.172 8.434 -4.434 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -0.840 10.470 -5.814 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -1.468 9.117 -6.734 1.00 0.00 H new ATOM 473 N GLU A 37 -3.808 6.743 -6.520 1.00 0.00 N ATOM 474 CA GLU A 37 -3.672 5.530 -7.319 1.00 0.00 C ATOM 475 C GLU A 37 -2.408 5.579 -8.172 1.00 0.00 C ATOM 476 O GLU A 37 -1.828 6.645 -8.380 1.00 0.00 O ATOM 477 CB GLU A 37 -4.898 5.343 -8.215 1.00 0.00 C ATOM 478 CG GLU A 37 -5.991 4.497 -7.582 1.00 0.00 C ATOM 479 CD GLU A 37 -7.324 4.643 -8.290 1.00 0.00 C ATOM 480 OE1 GLU A 37 -7.537 3.949 -9.306 1.00 0.00 O ATOM 481 OE2 GLU A 37 -8.156 5.451 -7.826 1.00 0.00 O ATOM 0 H GLU A 37 -4.523 7.390 -6.853 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.597 4.683 -6.637 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -5.307 6.322 -8.466 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -4.586 4.878 -9.151 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -5.689 3.450 -7.596 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -6.106 4.782 -6.536 1.00 0.00 H new ATOM 488 N ASP A 38 -1.986 4.418 -8.661 1.00 0.00 N ATOM 489 CA ASP A 38 -0.791 4.327 -9.492 1.00 0.00 C ATOM 490 C ASP A 38 -1.159 4.030 -10.942 1.00 0.00 C ATOM 491 O ASP A 38 -1.783 3.011 -11.239 1.00 0.00 O ATOM 492 CB ASP A 38 0.146 3.243 -8.957 1.00 0.00 C ATOM 493 CG ASP A 38 -0.124 1.887 -9.579 1.00 0.00 C ATOM 494 OD1 ASP A 38 -1.008 1.166 -9.070 1.00 0.00 O ATOM 495 OD2 ASP A 38 0.549 1.547 -10.575 1.00 0.00 O ATOM 0 H ASP A 38 -2.454 3.527 -8.496 1.00 0.00 H new ATOM 0 HA ASP A 38 -0.279 5.289 -9.456 1.00 0.00 H new ATOM 0 HB2 ASP A 38 1.179 3.530 -9.153 1.00 0.00 H new ATOM 0 HB3 ASP A 38 0.035 3.172 -7.875 1.00 0.00 H new ATOM 500 N LYS A 39 -0.769 4.926 -11.842 1.00 0.00 N ATOM 501 CA LYS A 39 -1.056 4.761 -13.262 1.00 0.00 C ATOM 502 C LYS A 39 0.217 4.447 -14.042 1.00 0.00 C ATOM 503 O LYS A 39 0.962 5.350 -14.421 1.00 0.00 O ATOM 504 CB LYS A 39 -1.711 6.026 -13.821 1.00 0.00 C ATOM 505 CG LYS A 39 -3.192 6.136 -13.502 1.00 0.00 C ATOM 506 CD LYS A 39 -3.930 6.949 -14.552 1.00 0.00 C ATOM 507 CE LYS A 39 -4.137 6.151 -15.831 1.00 0.00 C ATOM 508 NZ LYS A 39 -5.311 5.241 -15.733 1.00 0.00 N ATOM 0 H LYS A 39 -0.253 5.775 -11.613 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.744 3.923 -13.373 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.196 6.899 -13.420 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -1.578 6.046 -14.903 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.627 5.138 -13.441 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.321 6.600 -12.524 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -4.896 7.263 -14.158 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -3.367 7.855 -14.774 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -4.277 6.836 -16.668 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -3.242 5.567 -16.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -5.418 4.715 -16.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -5.166 4.571 -14.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -6.170 5.800 -15.556 1.00 0.00 H new ATOM 522 N GLY A 40 0.459 3.162 -14.279 1.00 0.00 N ATOM 523 CA GLY A 40 1.642 2.753 -15.014 1.00 0.00 C ATOM 524 C GLY A 40 2.907 3.395 -14.480 1.00 0.00 C ATOM 525 O GLY A 40 3.835 3.677 -15.238 1.00 0.00 O ATOM 0 H GLY A 40 -0.143 2.396 -13.975 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.740 1.669 -14.965 1.00 0.00 H new ATOM 0 HA3 GLY A 40 1.521 3.015 -16.065 1.00 0.00 H new ATOM 529 N ASP A 41 2.944 3.630 -13.173 1.00 0.00 N ATOM 530 CA ASP A 41 4.104 4.244 -12.539 1.00 0.00 C ATOM 531 C ASP A 41 4.651 3.354 -11.428 1.00 0.00 C ATOM 532 O ASP A 41 5.851 3.348 -11.157 1.00 0.00 O ATOM 533 CB ASP A 41 3.736 5.618 -11.975 1.00 0.00 C ATOM 534 CG ASP A 41 3.876 6.722 -13.004 1.00 0.00 C ATOM 535 OD1 ASP A 41 5.020 7.010 -13.414 1.00 0.00 O ATOM 536 OD2 ASP A 41 2.841 7.300 -13.399 1.00 0.00 O ATOM 0 H ASP A 41 2.183 3.404 -12.532 1.00 0.00 H new ATOM 0 HA ASP A 41 4.879 4.366 -13.296 1.00 0.00 H new ATOM 0 HB2 ASP A 41 2.710 5.594 -11.609 1.00 0.00 H new ATOM 0 HB3 ASP A 41 4.374 5.839 -11.120 1.00 0.00 H new ATOM 541 N GLY A 42 3.761 2.604 -10.785 1.00 0.00 N ATOM 542 CA GLY A 42 4.173 1.721 -9.709 1.00 0.00 C ATOM 543 C GLY A 42 4.261 2.435 -8.375 1.00 0.00 C ATOM 544 O GLY A 42 4.694 1.854 -7.380 1.00 0.00 O ATOM 0 H GLY A 42 2.762 2.592 -10.990 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.466 0.895 -9.630 1.00 0.00 H new ATOM 0 HA3 GLY A 42 5.144 1.287 -9.950 1.00 0.00 H new ATOM 548 N TRP A 43 3.852 3.698 -8.354 1.00 0.00 N ATOM 549 CA TRP A 43 3.888 4.493 -7.132 1.00 0.00 C ATOM 550 C TRP A 43 2.478 4.783 -6.628 1.00 0.00 C ATOM 551 O TRP A 43 1.679 5.415 -7.319 1.00 0.00 O ATOM 552 CB TRP A 43 4.636 5.805 -7.374 1.00 0.00 C ATOM 553 CG TRP A 43 6.114 5.624 -7.545 1.00 0.00 C ATOM 554 CD1 TRP A 43 6.835 5.804 -8.691 1.00 0.00 C ATOM 555 CD2 TRP A 43 7.050 5.226 -6.537 1.00 0.00 C ATOM 556 NE1 TRP A 43 8.163 5.541 -8.456 1.00 0.00 N ATOM 557 CE2 TRP A 43 8.321 5.186 -7.143 1.00 0.00 C ATOM 558 CE3 TRP A 43 6.939 4.902 -5.183 1.00 0.00 C ATOM 559 CZ2 TRP A 43 9.470 4.833 -6.440 1.00 0.00 C ATOM 560 CZ3 TRP A 43 8.080 4.552 -4.486 1.00 0.00 C ATOM 561 CH2 TRP A 43 9.332 4.520 -5.115 1.00 0.00 C ATOM 0 H TRP A 43 3.492 4.194 -9.169 1.00 0.00 H new ATOM 0 HA TRP A 43 4.414 3.918 -6.370 1.00 0.00 H new ATOM 0 HB2 TRP A 43 4.231 6.287 -8.264 1.00 0.00 H new ATOM 0 HB3 TRP A 43 4.454 6.478 -6.536 1.00 0.00 H new ATOM 0 HD1 TRP A 43 6.422 6.108 -9.642 1.00 0.00 H new ATOM 0 HE1 TRP A 43 8.910 5.601 -9.148 1.00 0.00 H new ATOM 0 HE3 TRP A 43 5.979 4.925 -4.689 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 10.436 4.807 -6.923 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 8.006 4.299 -3.439 1.00 0.00 H new ATOM 0 HH2 TRP A 43 10.205 4.243 -4.543 1.00 0.00 H new ATOM 572 N THR A 44 2.178 4.316 -5.420 1.00 0.00 N ATOM 573 CA THR A 44 0.864 4.524 -4.825 1.00 0.00 C ATOM 574 C THR A 44 0.979 5.186 -3.456 1.00 0.00 C ATOM 575 O THR A 44 1.729 4.726 -2.595 1.00 0.00 O ATOM 576 CB THR A 44 0.098 3.196 -4.677 1.00 0.00 C ATOM 577 OG1 THR A 44 0.355 2.354 -5.807 1.00 0.00 O ATOM 578 CG2 THR A 44 -1.398 3.446 -4.554 1.00 0.00 C ATOM 0 H THR A 44 2.828 3.791 -4.835 1.00 0.00 H new ATOM 0 HA THR A 44 0.312 5.180 -5.498 1.00 0.00 H new ATOM 0 HB THR A 44 0.444 2.701 -3.770 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.241 1.576 -5.778 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.919 2.494 -4.451 1.00 0.00 H new ATOM 0 HG22 THR A 44 -1.593 4.063 -3.677 1.00 0.00 H new ATOM 0 HG23 THR A 44 -1.756 3.960 -5.446 1.00 0.00 H new ATOM 586 N ARG A 45 0.231 6.267 -3.262 1.00 0.00 N ATOM 587 CA ARG A 45 0.249 6.992 -1.998 1.00 0.00 C ATOM 588 C ARG A 45 -0.878 6.521 -1.084 1.00 0.00 C ATOM 589 O ARG A 45 -2.037 6.457 -1.493 1.00 0.00 O ATOM 590 CB ARG A 45 0.124 8.496 -2.246 1.00 0.00 C ATOM 591 CG ARG A 45 0.671 9.349 -1.113 1.00 0.00 C ATOM 592 CD ARG A 45 0.618 10.830 -1.454 1.00 0.00 C ATOM 593 NE ARG A 45 0.908 11.669 -0.295 1.00 0.00 N ATOM 594 CZ ARG A 45 0.904 12.997 -0.330 1.00 0.00 C ATOM 595 NH1 ARG A 45 0.626 13.633 -1.460 1.00 0.00 N ATOM 596 NH2 ARG A 45 1.177 13.692 0.767 1.00 0.00 N ATOM 0 H ARG A 45 -0.395 6.660 -3.965 1.00 0.00 H new ATOM 0 HA ARG A 45 1.200 6.790 -1.506 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.651 8.749 -3.166 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -0.926 8.744 -2.401 1.00 0.00 H new ATOM 0 HG2 ARG A 45 0.096 9.163 -0.206 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.701 9.060 -0.903 1.00 0.00 H new ATOM 0 HD2 ARG A 45 1.335 11.045 -2.246 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -0.370 11.077 -1.843 1.00 0.00 H new ATOM 0 HE ARG A 45 1.126 11.211 0.590 1.00 0.00 H new ATOM 0 HH11 ARG A 45 0.415 13.102 -2.305 1.00 0.00 H new ATOM 0 HH12 ARG A 45 0.624 14.653 -1.484 1.00 0.00 H new ATOM 0 HH21 ARG A 45 1.390 13.207 1.638 1.00 0.00 H new ATOM 0 HH22 ARG A 45 1.174 14.712 0.739 1.00 0.00 H new ATOM 610 N VAL A 46 -0.529 6.191 0.156 1.00 0.00 N ATOM 611 CA VAL A 46 -1.511 5.726 1.128 1.00 0.00 C ATOM 612 C VAL A 46 -1.470 6.569 2.397 1.00 0.00 C ATOM 613 O VAL A 46 -0.555 7.369 2.594 1.00 0.00 O ATOM 614 CB VAL A 46 -1.278 4.249 1.499 1.00 0.00 C ATOM 615 CG1 VAL A 46 -1.478 3.355 0.284 1.00 0.00 C ATOM 616 CG2 VAL A 46 0.113 4.061 2.086 1.00 0.00 C ATOM 0 H VAL A 46 0.426 6.237 0.511 1.00 0.00 H new ATOM 0 HA VAL A 46 -2.490 5.826 0.660 1.00 0.00 H new ATOM 0 HB VAL A 46 -2.009 3.962 2.255 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.309 2.316 0.565 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.496 3.469 -0.088 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -0.772 3.639 -0.497 1.00 0.00 H new ATOM 0 HG21 VAL A 46 0.261 3.012 2.343 1.00 0.00 H new ATOM 0 HG22 VAL A 46 0.861 4.364 1.354 1.00 0.00 H new ATOM 0 HG23 VAL A 46 0.215 4.672 2.983 1.00 0.00 H new ATOM 626 N ARG A 47 -2.467 6.385 3.256 1.00 0.00 N ATOM 627 CA ARG A 47 -2.546 7.130 4.507 1.00 0.00 C ATOM 628 C ARG A 47 -2.596 6.182 5.702 1.00 0.00 C ATOM 629 O ARG A 47 -3.343 5.204 5.700 1.00 0.00 O ATOM 630 CB ARG A 47 -3.778 8.036 4.509 1.00 0.00 C ATOM 631 CG ARG A 47 -4.098 8.626 5.873 1.00 0.00 C ATOM 632 CD ARG A 47 -5.488 9.243 5.901 1.00 0.00 C ATOM 633 NE ARG A 47 -6.524 8.246 6.153 1.00 0.00 N ATOM 634 CZ ARG A 47 -6.786 7.745 7.355 1.00 0.00 C ATOM 635 NH1 ARG A 47 -6.091 8.148 8.410 1.00 0.00 N ATOM 636 NH2 ARG A 47 -7.745 6.841 7.504 1.00 0.00 N ATOM 0 H ARG A 47 -3.232 5.726 3.109 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.651 7.746 4.591 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -3.623 8.848 3.799 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -4.638 7.466 4.158 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -4.029 7.847 6.633 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -3.357 9.384 6.126 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.528 10.011 6.674 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -5.684 9.737 4.950 1.00 0.00 H new ATOM 0 HE ARG A 47 -7.077 7.916 5.362 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -5.354 8.844 8.299 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -6.294 7.762 9.332 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -8.282 6.530 6.695 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -7.945 6.457 8.428 1.00 0.00 H new ATOM 650 N ARG A 48 -1.795 6.480 6.720 1.00 0.00 N ATOM 651 CA ARG A 48 -1.747 5.654 7.920 1.00 0.00 C ATOM 652 C ARG A 48 -2.894 5.999 8.865 1.00 0.00 C ATOM 653 O ARG A 48 -3.331 7.148 8.934 1.00 0.00 O ATOM 654 CB ARG A 48 -0.408 5.838 8.638 1.00 0.00 C ATOM 655 CG ARG A 48 0.709 4.976 8.074 1.00 0.00 C ATOM 656 CD ARG A 48 2.054 5.338 8.684 1.00 0.00 C ATOM 657 NE ARG A 48 2.189 4.836 10.049 1.00 0.00 N ATOM 658 CZ ARG A 48 1.747 5.488 11.119 1.00 0.00 C ATOM 659 NH1 ARG A 48 1.144 6.661 10.982 1.00 0.00 N ATOM 660 NH2 ARG A 48 1.907 4.967 12.328 1.00 0.00 N ATOM 0 H ARG A 48 -1.171 7.287 6.737 1.00 0.00 H new ATOM 0 HA ARG A 48 -1.850 4.612 7.617 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -0.113 6.886 8.576 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -0.537 5.605 9.695 1.00 0.00 H new ATOM 0 HG2 ARG A 48 0.492 3.925 8.267 1.00 0.00 H new ATOM 0 HG3 ARG A 48 0.754 5.099 6.992 1.00 0.00 H new ATOM 0 HD2 ARG A 48 2.854 4.929 8.067 1.00 0.00 H new ATOM 0 HD3 ARG A 48 2.173 6.422 8.683 1.00 0.00 H new ATOM 0 HE ARG A 48 2.648 3.936 10.188 1.00 0.00 H new ATOM 0 HH11 ARG A 48 1.019 7.065 10.054 1.00 0.00 H new ATOM 0 HH12 ARG A 48 0.806 7.160 11.805 1.00 0.00 H new ATOM 0 HH21 ARG A 48 2.370 4.065 12.437 1.00 0.00 H new ATOM 0 HH22 ARG A 48 1.567 5.469 13.149 1.00 0.00 H new ATOM 725 N GLU A 53 1.322 9.852 5.504 1.00 0.00 N ATOM 726 CA GLU A 53 1.110 9.394 4.136 1.00 0.00 C ATOM 727 C GLU A 53 2.364 9.602 3.292 1.00 0.00 C ATOM 728 O GLU A 53 3.157 10.507 3.550 1.00 0.00 O ATOM 729 CB GLU A 53 -0.071 10.134 3.504 1.00 0.00 C ATOM 730 CG GLU A 53 0.170 11.622 3.321 1.00 0.00 C ATOM 731 CD GLU A 53 0.204 12.374 4.637 1.00 0.00 C ATOM 732 OE1 GLU A 53 -0.880 12.634 5.200 1.00 0.00 O ATOM 733 OE2 GLU A 53 1.314 12.702 5.104 1.00 0.00 O ATOM 0 HA GLU A 53 0.887 8.328 4.168 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -0.291 9.688 2.534 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -0.954 9.992 4.128 1.00 0.00 H new ATOM 0 HG2 GLU A 53 1.114 11.772 2.797 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -0.615 12.038 2.689 1.00 0.00 H new ATOM 740 N GLY A 54 2.538 8.755 2.281 1.00 0.00 N ATOM 741 CA GLY A 54 3.697 8.861 1.415 1.00 0.00 C ATOM 742 C GLY A 54 3.592 7.970 0.194 1.00 0.00 C ATOM 743 O GLY A 54 2.748 7.076 0.140 1.00 0.00 O ATOM 0 H GLY A 54 1.896 7.997 2.047 1.00 0.00 H new ATOM 0 HA2 GLY A 54 3.815 9.897 1.096 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.592 8.597 1.978 1.00 0.00 H new ATOM 747 N TYR A 55 4.450 8.215 -0.790 1.00 0.00 N ATOM 748 CA TYR A 55 4.448 7.430 -2.019 1.00 0.00 C ATOM 749 C TYR A 55 5.156 6.094 -1.815 1.00 0.00 C ATOM 750 O TYR A 55 6.381 6.037 -1.706 1.00 0.00 O ATOM 751 CB TYR A 55 5.123 8.210 -3.149 1.00 0.00 C ATOM 752 CG TYR A 55 4.254 9.298 -3.737 1.00 0.00 C ATOM 753 CD1 TYR A 55 3.257 8.997 -4.656 1.00 0.00 C ATOM 754 CD2 TYR A 55 4.430 10.628 -3.374 1.00 0.00 C ATOM 755 CE1 TYR A 55 2.460 9.988 -5.197 1.00 0.00 C ATOM 756 CE2 TYR A 55 3.638 11.625 -3.909 1.00 0.00 C ATOM 757 CZ TYR A 55 2.655 11.300 -4.820 1.00 0.00 C ATOM 758 OH TYR A 55 1.864 12.291 -5.356 1.00 0.00 O ATOM 0 H TYR A 55 5.156 8.951 -0.761 1.00 0.00 H new ATOM 0 HA TYR A 55 3.411 7.233 -2.291 1.00 0.00 H new ATOM 0 HB2 TYR A 55 6.043 8.656 -2.772 1.00 0.00 H new ATOM 0 HB3 TYR A 55 5.406 7.515 -3.940 1.00 0.00 H new ATOM 0 HD1 TYR A 55 3.102 7.970 -4.953 1.00 0.00 H new ATOM 0 HD2 TYR A 55 5.199 10.886 -2.661 1.00 0.00 H new ATOM 0 HE1 TYR A 55 1.689 9.736 -5.911 1.00 0.00 H new ATOM 0 HE2 TYR A 55 3.788 12.654 -3.616 1.00 0.00 H new ATOM 0 HH TYR A 55 2.130 13.158 -4.985 1.00 0.00 H new ATOM 768 N VAL A 56 4.375 5.020 -1.763 1.00 0.00 N ATOM 769 CA VAL A 56 4.925 3.683 -1.573 1.00 0.00 C ATOM 770 C VAL A 56 4.808 2.855 -2.847 1.00 0.00 C ATOM 771 O VAL A 56 3.923 3.067 -3.676 1.00 0.00 O ATOM 772 CB VAL A 56 4.215 2.942 -0.424 1.00 0.00 C ATOM 773 CG1 VAL A 56 4.509 3.614 0.908 1.00 0.00 C ATOM 774 CG2 VAL A 56 2.716 2.877 -0.679 1.00 0.00 C ATOM 0 H VAL A 56 3.359 5.050 -1.850 1.00 0.00 H new ATOM 0 HA VAL A 56 5.978 3.807 -1.319 1.00 0.00 H new ATOM 0 HB VAL A 56 4.598 1.922 -0.381 1.00 0.00 H new ATOM 0 HG11 VAL A 56 3.999 3.076 1.707 1.00 0.00 H new ATOM 0 HG12 VAL A 56 5.583 3.603 1.092 1.00 0.00 H new ATOM 0 HG13 VAL A 56 4.156 4.645 0.881 1.00 0.00 H new ATOM 0 HG21 VAL A 56 2.230 2.350 0.142 1.00 0.00 H new ATOM 0 HG22 VAL A 56 2.315 3.888 -0.750 1.00 0.00 H new ATOM 0 HG23 VAL A 56 2.528 2.346 -1.612 1.00 0.00 H new ATOM 784 N PRO A 57 5.722 1.886 -3.009 1.00 0.00 N ATOM 785 CA PRO A 57 5.742 1.004 -4.180 1.00 0.00 C ATOM 786 C PRO A 57 4.566 0.033 -4.194 1.00 0.00 C ATOM 787 O PRO A 57 4.410 -0.784 -3.286 1.00 0.00 O ATOM 788 CB PRO A 57 7.062 0.244 -4.029 1.00 0.00 C ATOM 789 CG PRO A 57 7.348 0.269 -2.567 1.00 0.00 C ATOM 790 CD PRO A 57 6.805 1.576 -2.061 1.00 0.00 C ATOM 0 HA PRO A 57 5.660 1.562 -5.113 1.00 0.00 H new ATOM 0 HB2 PRO A 57 6.975 -0.778 -4.398 1.00 0.00 H new ATOM 0 HB3 PRO A 57 7.861 0.721 -4.597 1.00 0.00 H new ATOM 0 HG2 PRO A 57 6.873 -0.572 -2.062 1.00 0.00 H new ATOM 0 HG3 PRO A 57 8.419 0.192 -2.377 1.00 0.00 H new ATOM 0 HD2 PRO A 57 6.433 1.488 -1.040 1.00 0.00 H new ATOM 0 HD3 PRO A 57 7.569 2.353 -2.056 1.00 0.00 H new ATOM 798 N THR A 58 3.740 0.127 -5.232 1.00 0.00 N ATOM 799 CA THR A 58 2.578 -0.743 -5.364 1.00 0.00 C ATOM 800 C THR A 58 2.954 -2.202 -5.131 1.00 0.00 C ATOM 801 O THR A 58 2.198 -2.957 -4.520 1.00 0.00 O ATOM 802 CB THR A 58 1.931 -0.608 -6.756 1.00 0.00 C ATOM 803 OG1 THR A 58 1.807 0.775 -7.106 1.00 0.00 O ATOM 804 CG2 THR A 58 0.560 -1.267 -6.781 1.00 0.00 C ATOM 0 H THR A 58 3.854 0.797 -5.993 1.00 0.00 H new ATOM 0 HA THR A 58 1.861 -0.430 -4.605 1.00 0.00 H new ATOM 0 HB THR A 58 2.572 -1.110 -7.481 1.00 0.00 H new ATOM 0 HG1 THR A 58 1.430 1.271 -6.350 1.00 0.00 H new ATOM 0 HG21 THR A 58 0.122 -1.159 -7.774 1.00 0.00 H new ATOM 0 HG22 THR A 58 0.661 -2.326 -6.542 1.00 0.00 H new ATOM 0 HG23 THR A 58 -0.087 -0.789 -6.045 1.00 0.00 H new ATOM 812 N SER A 59 4.126 -2.592 -5.622 1.00 0.00 N ATOM 813 CA SER A 59 4.601 -3.962 -5.469 1.00 0.00 C ATOM 814 C SER A 59 4.464 -4.426 -4.022 1.00 0.00 C ATOM 815 O SER A 59 4.244 -5.608 -3.756 1.00 0.00 O ATOM 816 CB SER A 59 6.060 -4.072 -5.916 1.00 0.00 C ATOM 817 OG SER A 59 6.184 -3.851 -7.310 1.00 0.00 O ATOM 0 H SER A 59 4.764 -1.979 -6.129 1.00 0.00 H new ATOM 0 HA SER A 59 3.987 -4.606 -6.099 1.00 0.00 H new ATOM 0 HB2 SER A 59 6.665 -3.345 -5.374 1.00 0.00 H new ATOM 0 HB3 SER A 59 6.447 -5.060 -5.665 1.00 0.00 H new ATOM 0 HG SER A 59 7.126 -3.925 -7.570 1.00 0.00 H new ATOM 823 N TYR A 60 4.597 -3.488 -3.091 1.00 0.00 N ATOM 824 CA TYR A 60 4.491 -3.800 -1.671 1.00 0.00 C ATOM 825 C TYR A 60 3.093 -3.486 -1.147 1.00 0.00 C ATOM 826 O TYR A 60 2.916 -3.156 0.027 1.00 0.00 O ATOM 827 CB TYR A 60 5.534 -3.013 -0.876 1.00 0.00 C ATOM 828 CG TYR A 60 6.955 -3.466 -1.127 1.00 0.00 C ATOM 829 CD1 TYR A 60 7.510 -3.402 -2.399 1.00 0.00 C ATOM 830 CD2 TYR A 60 7.741 -3.959 -0.093 1.00 0.00 C ATOM 831 CE1 TYR A 60 8.807 -3.815 -2.634 1.00 0.00 C ATOM 832 CE2 TYR A 60 9.040 -4.373 -0.318 1.00 0.00 C ATOM 833 CZ TYR A 60 9.568 -4.299 -1.590 1.00 0.00 C ATOM 834 OH TYR A 60 10.861 -4.712 -1.819 1.00 0.00 O ATOM 0 H TYR A 60 4.778 -2.505 -3.294 1.00 0.00 H new ATOM 0 HA TYR A 60 4.676 -4.867 -1.544 1.00 0.00 H new ATOM 0 HB2 TYR A 60 5.449 -1.956 -1.128 1.00 0.00 H new ATOM 0 HB3 TYR A 60 5.314 -3.106 0.188 1.00 0.00 H new ATOM 0 HD1 TYR A 60 6.917 -3.023 -3.218 1.00 0.00 H new ATOM 0 HD2 TYR A 60 7.330 -4.020 0.904 1.00 0.00 H new ATOM 0 HE1 TYR A 60 9.223 -3.759 -3.629 1.00 0.00 H new ATOM 0 HE2 TYR A 60 9.638 -4.752 0.497 1.00 0.00 H new ATOM 0 HH TYR A 60 11.258 -5.024 -0.979 1.00 0.00 H new ATOM 844 N LEU A 61 2.102 -3.591 -2.025 1.00 0.00 N ATOM 845 CA LEU A 61 0.718 -3.319 -1.653 1.00 0.00 C ATOM 846 C LEU A 61 -0.216 -4.390 -2.209 1.00 0.00 C ATOM 847 O LEU A 61 -0.264 -4.619 -3.417 1.00 0.00 O ATOM 848 CB LEU A 61 0.293 -1.941 -2.163 1.00 0.00 C ATOM 849 CG LEU A 61 1.029 -0.746 -1.559 1.00 0.00 C ATOM 850 CD1 LEU A 61 0.505 0.556 -2.146 1.00 0.00 C ATOM 851 CD2 LEU A 61 0.891 -0.744 -0.044 1.00 0.00 C ATOM 0 H LEU A 61 2.231 -3.863 -3.000 1.00 0.00 H new ATOM 0 HA LEU A 61 0.651 -3.333 -0.565 1.00 0.00 H new ATOM 0 HB2 LEU A 61 0.430 -1.918 -3.244 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -0.773 -1.819 -1.974 1.00 0.00 H new ATOM 0 HG LEU A 61 2.087 -0.833 -1.807 1.00 0.00 H new ATOM 0 HD11 LEU A 61 1.041 1.396 -1.704 1.00 0.00 H new ATOM 0 HD12 LEU A 61 0.657 0.556 -3.225 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -0.559 0.650 -1.930 1.00 0.00 H new ATOM 0 HD21 LEU A 61 1.422 0.114 0.369 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -0.163 -0.682 0.225 1.00 0.00 H new ATOM 0 HD23 LEU A 61 1.316 -1.662 0.361 1.00 0.00 H new ATOM 863 N ARG A 62 -0.957 -5.041 -1.319 1.00 0.00 N ATOM 864 CA ARG A 62 -1.891 -6.087 -1.720 1.00 0.00 C ATOM 865 C ARG A 62 -3.333 -5.642 -1.500 1.00 0.00 C ATOM 866 O ARG A 62 -3.767 -5.444 -0.365 1.00 0.00 O ATOM 867 CB ARG A 62 -1.617 -7.372 -0.937 1.00 0.00 C ATOM 868 CG ARG A 62 -2.656 -8.458 -1.167 1.00 0.00 C ATOM 869 CD ARG A 62 -2.811 -9.348 0.057 1.00 0.00 C ATOM 870 NE ARG A 62 -4.062 -10.100 0.031 1.00 0.00 N ATOM 871 CZ ARG A 62 -4.245 -11.197 -0.696 1.00 0.00 C ATOM 872 NH1 ARG A 62 -3.263 -11.668 -1.451 1.00 0.00 N ATOM 873 NH2 ARG A 62 -5.413 -11.827 -0.666 1.00 0.00 N ATOM 0 H ARG A 62 -0.929 -4.863 -0.315 1.00 0.00 H new ATOM 0 HA ARG A 62 -1.747 -6.280 -2.783 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -0.635 -7.755 -1.216 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -1.578 -7.138 0.127 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -3.615 -8.000 -1.409 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -2.366 -9.065 -2.025 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -1.972 -10.042 0.109 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -2.775 -8.735 0.958 1.00 0.00 H new ATOM 0 HE ARG A 62 -4.838 -9.765 0.602 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -2.363 -11.188 -1.475 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -3.407 -12.510 -2.008 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -6.171 -11.469 -0.085 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -5.553 -12.669 -1.224 1.00 0.00 H new ATOM 887 N VAL A 63 -4.073 -5.486 -2.594 1.00 0.00 N ATOM 888 CA VAL A 63 -5.467 -5.065 -2.521 1.00 0.00 C ATOM 889 C VAL A 63 -6.308 -6.080 -1.756 1.00 0.00 C ATOM 890 O VAL A 63 -6.544 -7.192 -2.230 1.00 0.00 O ATOM 891 CB VAL A 63 -6.068 -4.870 -3.926 1.00 0.00 C ATOM 892 CG1 VAL A 63 -7.535 -4.480 -3.829 1.00 0.00 C ATOM 893 CG2 VAL A 63 -5.280 -3.826 -4.702 1.00 0.00 C ATOM 0 H VAL A 63 -3.730 -5.645 -3.541 1.00 0.00 H new ATOM 0 HA VAL A 63 -5.483 -4.112 -1.992 1.00 0.00 H new ATOM 0 HB VAL A 63 -6.003 -5.815 -4.465 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -7.943 -4.346 -4.831 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -8.087 -5.266 -3.314 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -7.628 -3.547 -3.272 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -5.718 -3.701 -5.692 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -5.311 -2.876 -4.169 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -4.245 -4.152 -4.802 1.00 0.00 H new