USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 291 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 12 CYS SG : rot -1:sc= -10.1! USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl -155:sc= -2.66 (180deg=-3.12) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.43 K(o=-0.43,f=-3!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 177:sc= -0.496 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 ASN : amide:sc= -0.602 K(o=-0.6,f=-4.8!) USER MOD Single : A 36 SER OG : rot 130:sc= -0.211 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N PRO A 9 -10.175 -3.534 -2.883 1.00 0.00 N ATOM 81 CA PRO A 9 -10.537 -4.824 -2.321 1.00 0.00 C ATOM 82 C PRO A 9 -10.227 -4.876 -0.823 1.00 0.00 C ATOM 83 O PRO A 9 -9.155 -4.452 -0.393 1.00 0.00 O ATOM 84 CB PRO A 9 -9.745 -5.840 -3.127 1.00 0.00 C ATOM 85 CG PRO A 9 -8.624 -5.061 -3.795 1.00 0.00 C ATOM 86 CD PRO A 9 -8.951 -3.581 -3.678 1.00 0.00 C ATOM 0 HA PRO A 9 -11.606 -5.028 -2.389 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.346 -6.624 -2.483 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -10.377 -6.328 -3.869 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -7.669 -5.280 -3.317 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.530 -5.350 -4.842 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.143 -3.034 -3.193 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -9.098 -3.129 -4.659 1.00 0.00 H new ATOM 94 N GLU A 10 -11.184 -5.399 -0.071 1.00 0.00 N ATOM 95 CA GLU A 10 -11.026 -5.511 1.369 1.00 0.00 C ATOM 96 C GLU A 10 -10.000 -6.595 1.707 1.00 0.00 C ATOM 97 O GLU A 10 -9.023 -6.332 2.407 1.00 0.00 O ATOM 98 CB GLU A 10 -12.368 -5.797 2.047 1.00 0.00 C ATOM 99 CG GLU A 10 -12.871 -4.567 2.807 1.00 0.00 C ATOM 100 CD GLU A 10 -11.855 -4.122 3.861 1.00 0.00 C ATOM 101 OE1 GLU A 10 -11.687 -4.879 4.842 1.00 0.00 O ATOM 102 OE2 GLU A 10 -11.271 -3.035 3.663 1.00 0.00 O ATOM 0 H GLU A 10 -12.071 -5.750 -0.432 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.659 -4.558 1.750 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -13.103 -6.092 1.298 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -12.261 -6.635 2.735 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -13.055 -3.752 2.107 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -13.823 -4.795 3.287 1.00 0.00 H new ATOM 109 N ASP A 11 -10.257 -7.789 1.195 1.00 0.00 N ATOM 110 CA ASP A 11 -9.368 -8.913 1.434 1.00 0.00 C ATOM 111 C ASP A 11 -7.916 -8.447 1.302 1.00 0.00 C ATOM 112 O ASP A 11 -7.100 -8.689 2.189 1.00 0.00 O ATOM 113 CB ASP A 11 -9.601 -10.027 0.412 1.00 0.00 C ATOM 114 CG ASP A 11 -8.436 -11.005 0.244 1.00 0.00 C ATOM 115 OD1 ASP A 11 -7.554 -10.699 -0.587 1.00 0.00 O ATOM 116 OD2 ASP A 11 -8.454 -12.036 0.950 1.00 0.00 O ATOM 0 H ASP A 11 -11.069 -8.003 0.615 1.00 0.00 H new ATOM 0 HA ASP A 11 -9.569 -9.294 2.435 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -10.488 -10.589 0.705 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -9.817 -9.573 -0.555 1.00 0.00 H new ATOM 121 N CYS A 12 -7.640 -7.786 0.188 1.00 0.00 N ATOM 122 CA CYS A 12 -6.301 -7.283 -0.072 1.00 0.00 C ATOM 123 C CYS A 12 -5.868 -6.432 1.124 1.00 0.00 C ATOM 124 O CYS A 12 -4.840 -6.703 1.742 1.00 0.00 O ATOM 125 CB CYS A 12 -6.236 -6.499 -1.384 1.00 0.00 C ATOM 126 SG CYS A 12 -4.591 -5.717 -1.565 1.00 0.00 S ATOM 0 H CYS A 12 -8.320 -7.587 -0.545 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.612 -8.119 -0.191 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.425 -7.166 -2.225 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -7.014 -5.736 -1.400 1.00 0.00 H new ATOM 0 HG CYS A 12 -3.864 -5.990 -0.523 1.00 0.00 H new ATOM 132 N VAL A 13 -6.673 -5.421 1.413 1.00 0.00 N ATOM 133 CA VAL A 13 -6.386 -4.529 2.523 1.00 0.00 C ATOM 134 C VAL A 13 -6.041 -5.357 3.762 1.00 0.00 C ATOM 135 O VAL A 13 -5.107 -5.031 4.492 1.00 0.00 O ATOM 136 CB VAL A 13 -7.563 -3.577 2.748 1.00 0.00 C ATOM 137 CG1 VAL A 13 -7.411 -2.821 4.070 1.00 0.00 C ATOM 138 CG2 VAL A 13 -7.715 -2.607 1.575 1.00 0.00 C ATOM 0 H VAL A 13 -7.525 -5.199 0.897 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.520 -3.906 2.298 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.472 -4.175 2.807 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -8.260 -2.151 4.206 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.375 -3.533 4.894 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.489 -2.239 4.053 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -8.558 -1.942 1.760 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.804 -2.018 1.470 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -7.891 -3.170 0.658 1.00 0.00 H new ATOM 148 N THR A 14 -6.815 -6.414 3.961 1.00 0.00 N ATOM 149 CA THR A 14 -6.604 -7.292 5.099 1.00 0.00 C ATOM 150 C THR A 14 -5.251 -7.998 4.985 1.00 0.00 C ATOM 151 O THR A 14 -4.373 -7.803 5.824 1.00 0.00 O ATOM 152 CB THR A 14 -7.788 -8.259 5.177 1.00 0.00 C ATOM 153 OG1 THR A 14 -8.875 -7.442 5.604 1.00 0.00 O ATOM 154 CG2 THR A 14 -7.631 -9.287 6.299 1.00 0.00 C ATOM 0 H THR A 14 -7.589 -6.682 3.353 1.00 0.00 H new ATOM 0 HA THR A 14 -6.564 -6.728 6.031 1.00 0.00 H new ATOM 0 HB THR A 14 -7.898 -8.776 4.224 1.00 0.00 H new ATOM 0 HG1 THR A 14 -9.685 -7.988 5.680 1.00 0.00 H new ATOM 0 HG21 THR A 14 -8.498 -9.948 6.311 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.728 -9.875 6.131 1.00 0.00 H new ATOM 0 HG23 THR A 14 -7.555 -8.772 7.257 1.00 0.00 H new ATOM 162 N THR A 15 -5.125 -8.801 3.939 1.00 0.00 N ATOM 163 CA THR A 15 -3.894 -9.536 3.704 1.00 0.00 C ATOM 164 C THR A 15 -2.681 -8.668 4.047 1.00 0.00 C ATOM 165 O THR A 15 -1.853 -9.050 4.872 1.00 0.00 O ATOM 166 CB THR A 15 -3.903 -10.023 2.254 1.00 0.00 C ATOM 167 OG1 THR A 15 -4.791 -11.137 2.267 1.00 0.00 O ATOM 168 CG2 THR A 15 -2.561 -10.621 1.828 1.00 0.00 C ATOM 0 H THR A 15 -5.855 -8.959 3.245 1.00 0.00 H new ATOM 0 HA THR A 15 -3.824 -10.408 4.354 1.00 0.00 H new ATOM 0 HB THR A 15 -4.156 -9.193 1.595 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.857 -11.513 1.365 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.622 -10.951 0.791 1.00 0.00 H new ATOM 0 HG22 THR A 15 -1.780 -9.867 1.923 1.00 0.00 H new ATOM 0 HG23 THR A 15 -2.323 -11.472 2.466 1.00 0.00 H new ATOM 176 N ILE A 16 -2.615 -7.517 3.395 1.00 0.00 N ATOM 177 CA ILE A 16 -1.517 -6.592 3.620 1.00 0.00 C ATOM 178 C ILE A 16 -1.348 -6.364 5.123 1.00 0.00 C ATOM 179 O ILE A 16 -0.359 -6.798 5.712 1.00 0.00 O ATOM 180 CB ILE A 16 -1.731 -5.303 2.823 1.00 0.00 C ATOM 181 CG1 ILE A 16 -1.461 -5.527 1.334 1.00 0.00 C ATOM 182 CG2 ILE A 16 -0.888 -4.160 3.393 1.00 0.00 C ATOM 183 CD1 ILE A 16 -1.802 -4.277 0.520 1.00 0.00 C ATOM 0 H ILE A 16 -3.304 -7.204 2.711 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.581 -7.015 3.254 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.777 -5.011 2.920 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.413 -5.787 1.186 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.052 -6.370 0.977 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.058 -3.256 2.809 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.172 -3.981 4.430 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.167 -4.428 3.347 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.601 -4.464 -0.535 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -2.857 -4.034 0.651 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.192 -3.442 0.863 1.00 0.00 H new ATOM 195 N VAL A 17 -2.328 -5.685 5.701 1.00 0.00 N ATOM 196 CA VAL A 17 -2.299 -5.395 7.125 1.00 0.00 C ATOM 197 C VAL A 17 -1.906 -6.660 7.890 1.00 0.00 C ATOM 198 O VAL A 17 -1.094 -6.604 8.812 1.00 0.00 O ATOM 199 CB VAL A 17 -3.646 -4.822 7.569 1.00 0.00 C ATOM 200 CG1 VAL A 17 -3.669 -4.583 9.080 1.00 0.00 C ATOM 201 CG2 VAL A 17 -3.974 -3.537 6.806 1.00 0.00 C ATOM 0 H VAL A 17 -3.147 -5.327 5.209 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.549 -4.635 7.346 1.00 0.00 H new ATOM 0 HB VAL A 17 -4.416 -5.557 7.334 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.638 -4.175 9.369 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.502 -5.526 9.600 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.883 -3.877 9.349 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.937 -3.151 7.141 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.199 -2.794 6.995 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -4.020 -3.750 5.738 1.00 0.00 H new ATOM 211 N SER A 18 -2.501 -7.771 7.480 1.00 0.00 N ATOM 212 CA SER A 18 -2.223 -9.047 8.117 1.00 0.00 C ATOM 213 C SER A 18 -0.712 -9.247 8.251 1.00 0.00 C ATOM 214 O SER A 18 -0.237 -9.752 9.267 1.00 0.00 O ATOM 215 CB SER A 18 -2.842 -10.202 7.328 1.00 0.00 C ATOM 216 OG SER A 18 -3.876 -10.855 8.060 1.00 0.00 O ATOM 0 H SER A 18 -3.174 -7.814 6.715 1.00 0.00 H new ATOM 0 HA SER A 18 -2.672 -9.038 9.110 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.246 -9.824 6.389 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.066 -10.924 7.074 1.00 0.00 H new ATOM 0 HG SER A 18 -4.247 -11.585 7.522 1.00 0.00 H new ATOM 222 N MET A 19 0.002 -8.840 7.211 1.00 0.00 N ATOM 223 CA MET A 19 1.449 -8.967 7.200 1.00 0.00 C ATOM 224 C MET A 19 2.087 -8.070 8.263 1.00 0.00 C ATOM 225 O MET A 19 3.190 -8.344 8.732 1.00 0.00 O ATOM 226 CB MET A 19 1.985 -8.584 5.820 1.00 0.00 C ATOM 227 CG MET A 19 1.092 -9.143 4.710 1.00 0.00 C ATOM 228 SD MET A 19 2.096 -9.759 3.370 1.00 0.00 S ATOM 229 CE MET A 19 1.380 -8.857 2.006 1.00 0.00 C ATOM 0 H MET A 19 -0.396 -8.422 6.370 1.00 0.00 H new ATOM 0 HA MET A 19 1.705 -10.002 7.424 1.00 0.00 H new ATOM 0 HB2 MET A 19 2.040 -7.499 5.736 1.00 0.00 H new ATOM 0 HB3 MET A 19 3.000 -8.964 5.702 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.466 -9.944 5.104 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.422 -8.365 4.345 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.548 -9.405 1.079 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.309 -8.740 2.169 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.845 -7.874 1.936 1.00 0.00 H new ATOM 239 N GLY A 20 1.364 -7.015 8.612 1.00 0.00 N ATOM 240 CA GLY A 20 1.846 -6.076 9.610 1.00 0.00 C ATOM 241 C GLY A 20 2.100 -4.700 8.991 1.00 0.00 C ATOM 242 O GLY A 20 2.944 -3.945 9.472 1.00 0.00 O ATOM 0 H GLY A 20 0.449 -6.790 8.221 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.115 -5.988 10.414 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.766 -6.454 10.055 1.00 0.00 H new ATOM 246 N PHE A 21 1.356 -4.416 7.933 1.00 0.00 N ATOM 247 CA PHE A 21 1.490 -3.145 7.242 1.00 0.00 C ATOM 248 C PHE A 21 0.410 -2.159 7.693 1.00 0.00 C ATOM 249 O PHE A 21 -0.584 -2.557 8.299 1.00 0.00 O ATOM 250 CB PHE A 21 1.317 -3.426 5.749 1.00 0.00 C ATOM 251 CG PHE A 21 2.504 -4.150 5.110 1.00 0.00 C ATOM 252 CD1 PHE A 21 3.710 -3.528 5.018 1.00 0.00 C ATOM 253 CD2 PHE A 21 2.353 -5.414 4.633 1.00 0.00 C ATOM 254 CE1 PHE A 21 4.811 -4.200 4.425 1.00 0.00 C ATOM 255 CE2 PHE A 21 3.454 -6.086 4.040 1.00 0.00 C ATOM 256 CZ PHE A 21 4.660 -5.465 3.949 1.00 0.00 C ATOM 0 H PHE A 21 0.657 -5.045 7.537 1.00 0.00 H new ATOM 0 HA PHE A 21 2.462 -2.703 7.462 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.418 -4.026 5.604 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.157 -2.482 5.228 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.830 -2.523 5.396 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.395 -5.907 4.705 1.00 0.00 H new ATOM 0 HE1 PHE A 21 5.769 -3.706 4.352 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.334 -7.090 3.661 1.00 0.00 H new ATOM 0 HZ PHE A 21 5.498 -5.976 3.499 1.00 0.00 H new ATOM 266 N SER A 22 0.640 -0.893 7.378 1.00 0.00 N ATOM 267 CA SER A 22 -0.301 0.152 7.743 1.00 0.00 C ATOM 268 C SER A 22 -1.490 0.145 6.780 1.00 0.00 C ATOM 269 O SER A 22 -1.328 -0.128 5.591 1.00 0.00 O ATOM 270 CB SER A 22 0.374 1.525 7.743 1.00 0.00 C ATOM 271 OG SER A 22 1.712 1.463 8.231 1.00 0.00 O ATOM 0 H SER A 22 1.465 -0.567 6.874 1.00 0.00 H new ATOM 0 HA SER A 22 -0.659 -0.047 8.753 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.376 1.928 6.730 1.00 0.00 H new ATOM 0 HB3 SER A 22 -0.205 2.213 8.359 1.00 0.00 H new ATOM 0 HG SER A 22 2.108 2.359 8.213 1.00 0.00 H new ATOM 277 N ARG A 23 -2.657 0.449 7.329 1.00 0.00 N ATOM 278 CA ARG A 23 -3.872 0.481 6.533 1.00 0.00 C ATOM 279 C ARG A 23 -3.725 1.474 5.378 1.00 0.00 C ATOM 280 O ARG A 23 -4.040 1.152 4.234 1.00 0.00 O ATOM 281 CB ARG A 23 -5.079 0.877 7.386 1.00 0.00 C ATOM 282 CG ARG A 23 -5.318 -0.142 8.503 1.00 0.00 C ATOM 283 CD ARG A 23 -6.596 -0.944 8.248 1.00 0.00 C ATOM 284 NE ARG A 23 -7.378 -1.060 9.499 1.00 0.00 N ATOM 285 CZ ARG A 23 -7.938 -0.022 10.134 1.00 0.00 C ATOM 286 NH1 ARG A 23 -7.804 1.217 9.640 1.00 0.00 N ATOM 287 NH2 ARG A 23 -8.631 -0.221 11.263 1.00 0.00 N ATOM 0 H ARG A 23 -2.787 0.675 8.315 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.034 -0.521 6.136 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.915 1.864 7.818 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.966 0.947 6.757 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.467 -0.819 8.571 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.392 0.373 9.461 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.195 -0.455 7.479 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.344 -1.936 7.873 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.498 -1.989 9.903 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.276 1.369 8.781 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.230 2.008 10.123 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.733 -1.163 11.640 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.057 0.570 11.746 1.00 0.00 H new ATOM 301 N ASP A 24 -3.245 2.661 5.719 1.00 0.00 N ATOM 302 CA ASP A 24 -3.052 3.703 4.725 1.00 0.00 C ATOM 303 C ASP A 24 -2.196 3.157 3.580 1.00 0.00 C ATOM 304 O ASP A 24 -2.525 3.347 2.410 1.00 0.00 O ATOM 305 CB ASP A 24 -2.326 4.909 5.325 1.00 0.00 C ATOM 306 CG ASP A 24 -1.075 4.571 6.139 1.00 0.00 C ATOM 307 OD1 ASP A 24 -1.246 3.953 7.212 1.00 0.00 O ATOM 308 OD2 ASP A 24 0.024 4.938 5.669 1.00 0.00 O ATOM 0 H ASP A 24 -2.984 2.924 6.669 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.034 4.014 4.368 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.044 5.583 4.517 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -3.022 5.452 5.965 1.00 0.00 H new ATOM 313 N GLN A 25 -1.116 2.490 3.957 1.00 0.00 N ATOM 314 CA GLN A 25 -0.210 1.916 2.976 1.00 0.00 C ATOM 315 C GLN A 25 -0.979 1.014 2.008 1.00 0.00 C ATOM 316 O GLN A 25 -1.007 1.270 0.805 1.00 0.00 O ATOM 317 CB GLN A 25 0.922 1.147 3.659 1.00 0.00 C ATOM 318 CG GLN A 25 1.899 2.104 4.345 1.00 0.00 C ATOM 319 CD GLN A 25 3.318 1.920 3.805 1.00 0.00 C ATOM 320 OE1 GLN A 25 3.552 1.236 2.822 1.00 0.00 O ATOM 321 NE2 GLN A 25 4.250 2.565 4.500 1.00 0.00 N ATOM 0 H GLN A 25 -0.847 2.334 4.928 1.00 0.00 H new ATOM 0 HA GLN A 25 0.240 2.729 2.406 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.506 0.457 4.394 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.454 0.545 2.922 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.577 3.133 4.187 1.00 0.00 H new ATOM 0 HG3 GLN A 25 1.890 1.929 5.421 1.00 0.00 H new ATOM 0 HE21 GLN A 25 3.986 3.121 5.314 1.00 0.00 H new ATOM 0 HE22 GLN A 25 5.229 2.504 4.220 1.00 0.00 H new ATOM 330 N ALA A 26 -1.585 -0.022 2.569 1.00 0.00 N ATOM 331 CA ALA A 26 -2.352 -0.963 1.771 1.00 0.00 C ATOM 332 C ALA A 26 -3.216 -0.191 0.772 1.00 0.00 C ATOM 333 O ALA A 26 -3.142 -0.431 -0.433 1.00 0.00 O ATOM 334 CB ALA A 26 -3.184 -1.856 2.694 1.00 0.00 C ATOM 0 H ALA A 26 -1.560 -0.230 3.567 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.689 -1.613 1.200 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.760 -2.562 2.095 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.522 -2.404 3.364 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.864 -1.239 3.281 1.00 0.00 H new ATOM 340 N LEU A 27 -4.015 0.719 1.308 1.00 0.00 N ATOM 341 CA LEU A 27 -4.892 1.527 0.478 1.00 0.00 C ATOM 342 C LEU A 27 -4.069 2.201 -0.621 1.00 0.00 C ATOM 343 O LEU A 27 -4.297 1.963 -1.806 1.00 0.00 O ATOM 344 CB LEU A 27 -5.690 2.509 1.339 1.00 0.00 C ATOM 345 CG LEU A 27 -6.885 1.922 2.094 1.00 0.00 C ATOM 346 CD1 LEU A 27 -7.128 2.674 3.404 1.00 0.00 C ATOM 347 CD2 LEU A 27 -8.132 1.895 1.208 1.00 0.00 C ATOM 0 H LEU A 27 -4.074 0.915 2.307 1.00 0.00 H new ATOM 0 HA LEU A 27 -5.632 0.899 -0.018 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -5.012 2.959 2.065 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -6.050 3.314 0.698 1.00 0.00 H new ATOM 0 HG LEU A 27 -6.652 0.889 2.354 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -7.982 2.237 3.921 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.244 2.598 4.036 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.332 3.723 3.189 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -8.967 1.474 1.768 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -8.379 2.910 0.897 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -7.939 1.282 0.327 1.00 0.00 H new ATOM 359 N LYS A 28 -3.129 3.028 -0.189 1.00 0.00 N ATOM 360 CA LYS A 28 -2.270 3.739 -1.121 1.00 0.00 C ATOM 361 C LYS A 28 -1.710 2.750 -2.146 1.00 0.00 C ATOM 362 O LYS A 28 -1.966 2.879 -3.343 1.00 0.00 O ATOM 363 CB LYS A 28 -1.192 4.520 -0.368 1.00 0.00 C ATOM 364 CG LYS A 28 -1.252 6.010 -0.715 1.00 0.00 C ATOM 365 CD LYS A 28 0.129 6.657 -0.591 1.00 0.00 C ATOM 366 CE LYS A 28 0.137 7.725 0.504 1.00 0.00 C ATOM 367 NZ LYS A 28 -0.158 9.057 -0.068 1.00 0.00 N ATOM 0 H LYS A 28 -2.943 3.222 0.795 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.842 4.484 -1.674 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.325 4.387 0.706 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.208 4.124 -0.619 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.627 6.136 -1.731 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.955 6.514 -0.051 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.873 5.894 -0.365 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.411 7.105 -1.544 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -0.602 7.478 1.266 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.109 7.742 0.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -0.149 9.770 0.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 0.563 9.297 -0.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.096 9.042 -0.517 1.00 0.00 H new ATOM 381 N ALA A 29 -0.957 1.785 -1.640 1.00 0.00 N ATOM 382 CA ALA A 29 -0.358 0.776 -2.497 1.00 0.00 C ATOM 383 C ALA A 29 -1.370 0.355 -3.565 1.00 0.00 C ATOM 384 O ALA A 29 -1.161 0.599 -4.752 1.00 0.00 O ATOM 385 CB ALA A 29 0.113 -0.404 -1.643 1.00 0.00 C ATOM 0 H ALA A 29 -0.748 1.680 -0.647 1.00 0.00 H new ATOM 0 HA ALA A 29 0.516 1.177 -3.010 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.562 -1.161 -2.285 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.851 -0.058 -0.919 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.738 -0.834 -1.116 1.00 0.00 H new ATOM 391 N LEU A 30 -2.444 -0.270 -3.104 1.00 0.00 N ATOM 392 CA LEU A 30 -3.488 -0.727 -4.005 1.00 0.00 C ATOM 393 C LEU A 30 -3.732 0.338 -5.077 1.00 0.00 C ATOM 394 O LEU A 30 -3.439 0.120 -6.251 1.00 0.00 O ATOM 395 CB LEU A 30 -4.744 -1.108 -3.220 1.00 0.00 C ATOM 396 CG LEU A 30 -4.746 -2.505 -2.595 1.00 0.00 C ATOM 397 CD1 LEU A 30 -5.850 -2.634 -1.544 1.00 0.00 C ATOM 398 CD2 LEU A 30 -4.850 -3.587 -3.672 1.00 0.00 C ATOM 0 H LEU A 30 -2.613 -0.470 -2.118 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.176 -1.635 -4.521 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.888 -0.376 -2.425 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.603 -1.028 -3.886 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.795 -2.651 -2.082 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.829 -3.636 -1.116 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.689 -1.899 -0.755 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.819 -2.459 -2.011 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.849 -4.570 -3.201 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.775 -3.454 -4.233 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.000 -3.509 -4.350 1.00 0.00 H new ATOM 410 N ARG A 31 -4.267 1.466 -4.634 1.00 0.00 N ATOM 411 CA ARG A 31 -4.555 2.564 -5.540 1.00 0.00 C ATOM 412 C ARG A 31 -3.338 2.859 -6.420 1.00 0.00 C ATOM 413 O ARG A 31 -3.484 3.227 -7.585 1.00 0.00 O ATOM 414 CB ARG A 31 -4.936 3.830 -4.769 1.00 0.00 C ATOM 415 CG ARG A 31 -6.146 4.516 -5.406 1.00 0.00 C ATOM 416 CD ARG A 31 -6.352 5.916 -4.823 1.00 0.00 C ATOM 417 NE ARG A 31 -6.665 6.875 -5.906 1.00 0.00 N ATOM 418 CZ ARG A 31 -5.798 7.240 -6.860 1.00 0.00 C ATOM 419 NH1 ARG A 31 -4.559 6.728 -6.871 1.00 0.00 N ATOM 420 NH2 ARG A 31 -6.169 8.116 -7.803 1.00 0.00 N ATOM 0 H ARG A 31 -4.509 1.643 -3.659 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.397 2.266 -6.165 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.161 3.576 -3.733 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.091 4.518 -4.752 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -6.004 4.585 -6.485 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -7.039 3.914 -5.240 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -7.163 5.900 -4.095 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -5.454 6.234 -4.293 1.00 0.00 H new ATOM 0 HE ARG A 31 -7.599 7.284 -5.927 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.277 6.061 -6.153 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -3.899 7.006 -7.597 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -7.112 8.505 -7.795 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -5.509 8.394 -8.529 1.00 0.00 H new ATOM 434 N ALA A 32 -2.165 2.685 -5.829 1.00 0.00 N ATOM 435 CA ALA A 32 -0.923 2.927 -6.545 1.00 0.00 C ATOM 436 C ALA A 32 -0.732 1.843 -7.607 1.00 0.00 C ATOM 437 O ALA A 32 -0.205 2.112 -8.685 1.00 0.00 O ATOM 438 CB ALA A 32 0.237 2.981 -5.550 1.00 0.00 C ATOM 0 H ALA A 32 -2.048 2.379 -4.863 1.00 0.00 H new ATOM 0 HA ALA A 32 -0.956 3.888 -7.058 1.00 0.00 H new ATOM 0 HB1 ALA A 32 1.168 3.162 -6.086 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.067 3.787 -4.836 1.00 0.00 H new ATOM 0 HB3 ALA A 32 0.304 2.032 -5.017 1.00 0.00 H new ATOM 444 N THR A 33 -1.170 0.640 -7.264 1.00 0.00 N ATOM 445 CA THR A 33 -1.053 -0.486 -8.175 1.00 0.00 C ATOM 446 C THR A 33 -2.400 -0.776 -8.840 1.00 0.00 C ATOM 447 O THR A 33 -2.818 -1.930 -8.927 1.00 0.00 O ATOM 448 CB THR A 33 -0.495 -1.674 -7.389 1.00 0.00 C ATOM 449 OG1 THR A 33 -1.623 -2.183 -6.683 1.00 0.00 O ATOM 450 CG2 THR A 33 0.472 -1.243 -6.284 1.00 0.00 C ATOM 0 H THR A 33 -1.606 0.421 -6.368 1.00 0.00 H new ATOM 0 HA THR A 33 -0.364 -0.265 -8.991 1.00 0.00 H new ATOM 0 HB THR A 33 0.014 -2.354 -8.072 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.363 -2.987 -6.187 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.839 -2.124 -5.757 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.313 -0.708 -6.725 1.00 0.00 H new ATOM 0 HG23 THR A 33 -0.046 -0.590 -5.582 1.00 0.00 H new ATOM 458 N ASN A 34 -3.043 0.291 -9.291 1.00 0.00 N ATOM 459 CA ASN A 34 -4.334 0.165 -9.946 1.00 0.00 C ATOM 460 C ASN A 34 -5.179 -0.871 -9.202 1.00 0.00 C ATOM 461 O ASN A 34 -5.884 -1.664 -9.824 1.00 0.00 O ATOM 462 CB ASN A 34 -4.175 -0.305 -11.393 1.00 0.00 C ATOM 463 CG ASN A 34 -3.861 0.871 -12.320 1.00 0.00 C ATOM 464 OD1 ASN A 34 -2.733 1.322 -12.433 1.00 0.00 O ATOM 465 ND2 ASN A 34 -4.919 1.341 -12.975 1.00 0.00 N ATOM 0 H ASN A 34 -2.694 1.247 -9.216 1.00 0.00 H new ATOM 0 HA ASN A 34 -4.814 1.144 -9.936 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -3.376 -1.044 -11.453 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -5.090 -0.798 -11.722 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -4.813 2.126 -13.618 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -5.836 0.917 -12.834 1.00 0.00 H new ATOM 472 N ASN A 35 -5.080 -0.831 -7.882 1.00 0.00 N ATOM 473 CA ASN A 35 -5.826 -1.757 -7.047 1.00 0.00 C ATOM 474 C ASN A 35 -5.328 -3.181 -7.301 1.00 0.00 C ATOM 475 O ASN A 35 -6.041 -3.997 -7.884 1.00 0.00 O ATOM 476 CB ASN A 35 -7.320 -1.714 -7.375 1.00 0.00 C ATOM 477 CG ASN A 35 -7.861 -0.286 -7.277 1.00 0.00 C ATOM 478 OD1 ASN A 35 -7.354 0.641 -7.888 1.00 0.00 O ATOM 479 ND2 ASN A 35 -8.916 -0.160 -6.477 1.00 0.00 N ATOM 0 H ASN A 35 -4.494 -0.172 -7.370 1.00 0.00 H new ATOM 0 HA ASN A 35 -5.676 -1.468 -6.007 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -7.487 -2.102 -8.380 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -7.866 -2.362 -6.689 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -9.350 0.754 -6.346 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -9.291 -0.977 -5.995 1.00 0.00 H new ATOM 486 N SER A 36 -4.108 -3.437 -6.851 1.00 0.00 N ATOM 487 CA SER A 36 -3.507 -4.748 -7.022 1.00 0.00 C ATOM 488 C SER A 36 -2.834 -5.189 -5.720 1.00 0.00 C ATOM 489 O SER A 36 -2.259 -4.369 -5.006 1.00 0.00 O ATOM 490 CB SER A 36 -2.493 -4.744 -8.168 1.00 0.00 C ATOM 491 OG SER A 36 -1.659 -5.899 -8.147 1.00 0.00 O ATOM 0 H SER A 36 -3.520 -2.758 -6.368 1.00 0.00 H new ATOM 0 HA SER A 36 -4.297 -5.456 -7.274 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.022 -4.696 -9.120 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.874 -3.849 -8.102 1.00 0.00 H new ATOM 0 HG SER A 36 -1.648 -6.311 -9.036 1.00 0.00 H new ATOM 497 N LEU A 37 -2.929 -6.483 -5.452 1.00 0.00 N ATOM 498 CA LEU A 37 -2.336 -7.043 -4.249 1.00 0.00 C ATOM 499 C LEU A 37 -0.870 -7.387 -4.520 1.00 0.00 C ATOM 500 O LEU A 37 0.029 -6.813 -3.909 1.00 0.00 O ATOM 501 CB LEU A 37 -3.163 -8.228 -3.746 1.00 0.00 C ATOM 502 CG LEU A 37 -2.500 -9.105 -2.681 1.00 0.00 C ATOM 503 CD1 LEU A 37 -2.317 -8.334 -1.373 1.00 0.00 C ATOM 504 CD2 LEU A 37 -3.282 -10.404 -2.477 1.00 0.00 C ATOM 0 H LEU A 37 -3.407 -7.160 -6.047 1.00 0.00 H new ATOM 0 HA LEU A 37 -2.348 -6.310 -3.442 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.100 -7.846 -3.342 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -3.417 -8.857 -4.599 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.506 -9.380 -3.034 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -1.844 -8.980 -0.633 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -1.687 -7.462 -1.550 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.290 -8.010 -1.003 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -2.790 -11.009 -1.715 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.297 -10.171 -2.156 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.317 -10.959 -3.415 1.00 0.00 H new ATOM 516 N GLU A 38 -0.676 -8.323 -5.437 1.00 0.00 N ATOM 517 CA GLU A 38 0.666 -8.751 -5.797 1.00 0.00 C ATOM 518 C GLU A 38 1.574 -7.536 -5.998 1.00 0.00 C ATOM 519 O GLU A 38 2.677 -7.485 -5.457 1.00 0.00 O ATOM 520 CB GLU A 38 0.643 -9.633 -7.047 1.00 0.00 C ATOM 521 CG GLU A 38 0.104 -11.028 -6.724 1.00 0.00 C ATOM 522 CD GLU A 38 1.155 -11.867 -5.995 1.00 0.00 C ATOM 523 OE1 GLU A 38 2.230 -12.079 -6.598 1.00 0.00 O ATOM 524 OE2 GLU A 38 0.861 -12.277 -4.852 1.00 0.00 O ATOM 0 H GLU A 38 -1.425 -8.797 -5.942 1.00 0.00 H new ATOM 0 HA GLU A 38 1.068 -9.349 -4.979 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.023 -9.168 -7.813 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.649 -9.714 -7.458 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -0.790 -10.942 -6.107 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -0.192 -11.530 -7.645 1.00 0.00 H new ATOM 531 N ARG A 39 1.076 -6.589 -6.779 1.00 0.00 N ATOM 532 CA ARG A 39 1.829 -5.378 -7.059 1.00 0.00 C ATOM 533 C ARG A 39 1.979 -4.540 -5.788 1.00 0.00 C ATOM 534 O ARG A 39 3.081 -4.110 -5.450 1.00 0.00 O ATOM 535 CB ARG A 39 1.140 -4.538 -8.137 1.00 0.00 C ATOM 536 CG ARG A 39 1.232 -5.218 -9.504 1.00 0.00 C ATOM 537 CD ARG A 39 1.883 -4.293 -10.534 1.00 0.00 C ATOM 538 NE ARG A 39 3.214 -3.857 -10.054 1.00 0.00 N ATOM 539 CZ ARG A 39 4.073 -3.128 -10.779 1.00 0.00 C ATOM 540 NH1 ARG A 39 3.747 -2.750 -12.023 1.00 0.00 N ATOM 541 NH2 ARG A 39 5.258 -2.779 -10.262 1.00 0.00 N ATOM 0 H ARG A 39 0.161 -6.636 -7.227 1.00 0.00 H new ATOM 0 HA ARG A 39 2.813 -5.676 -7.420 1.00 0.00 H new ATOM 0 HB2 ARG A 39 0.094 -4.387 -7.872 1.00 0.00 H new ATOM 0 HB3 ARG A 39 1.602 -3.552 -8.185 1.00 0.00 H new ATOM 0 HG2 ARG A 39 1.811 -6.138 -9.418 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.235 -5.500 -9.842 1.00 0.00 H new ATOM 0 HD2 ARG A 39 1.983 -4.811 -11.488 1.00 0.00 H new ATOM 0 HD3 ARG A 39 1.248 -3.425 -10.708 1.00 0.00 H new ATOM 0 HE ARG A 39 3.495 -4.129 -9.112 1.00 0.00 H new ATOM 0 HH11 ARG A 39 2.845 -3.017 -12.417 1.00 0.00 H new ATOM 0 HH12 ARG A 39 4.401 -2.195 -12.575 1.00 0.00 H new ATOM 0 HH21 ARG A 39 5.507 -3.068 -9.316 1.00 0.00 H new ATOM 0 HH22 ARG A 39 5.912 -2.224 -10.814 1.00 0.00 H new ATOM 555 N ALA A 40 0.855 -4.333 -5.118 1.00 0.00 N ATOM 556 CA ALA A 40 0.847 -3.554 -3.891 1.00 0.00 C ATOM 557 C ALA A 40 2.026 -3.981 -3.014 1.00 0.00 C ATOM 558 O ALA A 40 2.889 -3.167 -2.689 1.00 0.00 O ATOM 559 CB ALA A 40 -0.498 -3.728 -3.184 1.00 0.00 C ATOM 0 H ALA A 40 -0.057 -4.691 -5.402 1.00 0.00 H new ATOM 0 HA ALA A 40 0.965 -2.493 -4.109 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.504 -3.144 -2.264 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.300 -3.384 -3.837 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.651 -4.781 -2.946 1.00 0.00 H new ATOM 565 N VAL A 41 2.025 -5.257 -2.657 1.00 0.00 N ATOM 566 CA VAL A 41 3.084 -5.801 -1.824 1.00 0.00 C ATOM 567 C VAL A 41 4.439 -5.340 -2.362 1.00 0.00 C ATOM 568 O VAL A 41 5.337 -5.007 -1.590 1.00 0.00 O ATOM 569 CB VAL A 41 2.958 -7.324 -1.747 1.00 0.00 C ATOM 570 CG1 VAL A 41 4.219 -7.949 -1.147 1.00 0.00 C ATOM 571 CG2 VAL A 41 1.714 -7.733 -0.956 1.00 0.00 C ATOM 0 H VAL A 41 1.308 -5.930 -2.929 1.00 0.00 H new ATOM 0 HA VAL A 41 2.996 -5.428 -0.803 1.00 0.00 H new ATOM 0 HB VAL A 41 2.847 -7.702 -2.763 1.00 0.00 H new ATOM 0 HG11 VAL A 41 4.103 -9.032 -1.104 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.079 -7.701 -1.769 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.374 -7.560 -0.141 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.649 -8.820 -0.917 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.781 -7.337 0.057 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.825 -7.334 -1.444 1.00 0.00 H new ATOM 581 N ASP A 42 4.544 -5.334 -3.683 1.00 0.00 N ATOM 582 CA ASP A 42 5.775 -4.918 -4.334 1.00 0.00 C ATOM 583 C ASP A 42 5.987 -3.420 -4.106 1.00 0.00 C ATOM 584 O ASP A 42 7.051 -3.002 -3.653 1.00 0.00 O ATOM 585 CB ASP A 42 5.710 -5.162 -5.843 1.00 0.00 C ATOM 586 CG ASP A 42 6.679 -6.224 -6.368 1.00 0.00 C ATOM 587 OD1 ASP A 42 7.412 -6.789 -5.529 1.00 0.00 O ATOM 588 OD2 ASP A 42 6.663 -6.446 -7.598 1.00 0.00 O ATOM 0 H ASP A 42 3.797 -5.611 -4.320 1.00 0.00 H new ATOM 0 HA ASP A 42 6.594 -5.499 -3.910 1.00 0.00 H new ATOM 0 HB2 ASP A 42 4.694 -5.457 -6.105 1.00 0.00 H new ATOM 0 HB3 ASP A 42 5.911 -4.222 -6.357 1.00 0.00 H new ATOM 593 N TRP A 43 4.956 -2.653 -4.430 1.00 0.00 N ATOM 594 CA TRP A 43 5.016 -1.211 -4.267 1.00 0.00 C ATOM 595 C TRP A 43 5.317 -0.914 -2.796 1.00 0.00 C ATOM 596 O TRP A 43 5.920 0.109 -2.476 1.00 0.00 O ATOM 597 CB TRP A 43 3.727 -0.549 -4.758 1.00 0.00 C ATOM 598 CG TRP A 43 3.805 0.976 -4.847 1.00 0.00 C ATOM 599 CD1 TRP A 43 4.109 1.726 -5.915 1.00 0.00 C ATOM 600 CD2 TRP A 43 3.561 1.913 -3.776 1.00 0.00 C ATOM 601 NE1 TRP A 43 4.079 3.072 -5.612 1.00 0.00 N ATOM 602 CE2 TRP A 43 3.735 3.189 -4.270 1.00 0.00 C ATOM 603 CE3 TRP A 43 3.206 1.689 -2.434 1.00 0.00 C ATOM 604 CZ2 TRP A 43 3.575 4.342 -3.491 1.00 0.00 C ATOM 605 CZ3 TRP A 43 3.049 2.850 -1.669 1.00 0.00 C ATOM 606 CH2 TRP A 43 3.221 4.143 -2.152 1.00 0.00 C ATOM 0 H TRP A 43 4.074 -3.004 -4.805 1.00 0.00 H new ATOM 0 HA TRP A 43 5.812 -0.787 -4.879 1.00 0.00 H new ATOM 0 HB2 TRP A 43 3.478 -0.948 -5.741 1.00 0.00 H new ATOM 0 HB3 TRP A 43 2.912 -0.822 -4.087 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.347 1.327 -6.890 1.00 0.00 H new ATOM 0 HE1 TRP A 43 4.273 3.840 -6.255 1.00 0.00 H new ATOM 0 HE3 TRP A 43 3.066 0.699 -2.026 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.717 5.331 -3.901 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 2.775 2.734 -0.631 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.082 4.990 -1.496 1.00 0.00 H new ATOM 617 N ILE A 44 4.883 -1.827 -1.940 1.00 0.00 N ATOM 618 CA ILE A 44 5.098 -1.676 -0.511 1.00 0.00 C ATOM 619 C ILE A 44 6.580 -1.890 -0.197 1.00 0.00 C ATOM 620 O ILE A 44 7.271 -0.959 0.214 1.00 0.00 O ATOM 621 CB ILE A 44 4.164 -2.601 0.272 1.00 0.00 C ATOM 622 CG1 ILE A 44 2.749 -2.022 0.339 1.00 0.00 C ATOM 623 CG2 ILE A 44 4.727 -2.899 1.663 1.00 0.00 C ATOM 624 CD1 ILE A 44 1.768 -3.040 0.925 1.00 0.00 C ATOM 0 H ILE A 44 4.383 -2.675 -2.209 1.00 0.00 H new ATOM 0 HA ILE A 44 4.847 -0.664 -0.193 1.00 0.00 H new ATOM 0 HB ILE A 44 4.099 -3.550 -0.260 1.00 0.00 H new ATOM 0 HG12 ILE A 44 2.750 -1.119 0.950 1.00 0.00 H new ATOM 0 HG13 ILE A 44 2.423 -1.731 -0.660 1.00 0.00 H new ATOM 0 HG21 ILE A 44 4.044 -3.558 2.198 1.00 0.00 H new ATOM 0 HG22 ILE A 44 5.698 -3.384 1.566 1.00 0.00 H new ATOM 0 HG23 ILE A 44 4.840 -1.967 2.217 1.00 0.00 H new ATOM 0 HD11 ILE A 44 0.770 -2.604 0.962 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.752 -3.932 0.298 1.00 0.00 H new ATOM 0 HD13 ILE A 44 2.083 -3.310 1.933 1.00 0.00 H new ATOM 636 N PHE A 45 7.024 -3.121 -0.404 1.00 0.00 N ATOM 637 CA PHE A 45 8.412 -3.469 -0.148 1.00 0.00 C ATOM 638 C PHE A 45 9.349 -2.340 -0.583 1.00 0.00 C ATOM 639 O PHE A 45 10.280 -1.989 0.139 1.00 0.00 O ATOM 640 CB PHE A 45 8.719 -4.718 -0.976 1.00 0.00 C ATOM 641 CG PHE A 45 8.626 -6.026 -0.186 1.00 0.00 C ATOM 642 CD1 PHE A 45 7.490 -6.326 0.499 1.00 0.00 C ATOM 643 CD2 PHE A 45 9.678 -6.887 -0.170 1.00 0.00 C ATOM 644 CE1 PHE A 45 7.403 -7.540 1.232 1.00 0.00 C ATOM 645 CE2 PHE A 45 9.591 -8.100 0.562 1.00 0.00 C ATOM 646 CZ PHE A 45 8.456 -8.401 1.248 1.00 0.00 C ATOM 0 H PHE A 45 6.448 -3.890 -0.746 1.00 0.00 H new ATOM 0 HA PHE A 45 8.563 -3.640 0.918 1.00 0.00 H new ATOM 0 HB2 PHE A 45 8.027 -4.763 -1.817 1.00 0.00 H new ATOM 0 HB3 PHE A 45 9.722 -4.628 -1.393 1.00 0.00 H new ATOM 0 HD1 PHE A 45 6.654 -5.642 0.486 1.00 0.00 H new ATOM 0 HD2 PHE A 45 10.580 -6.648 -0.714 1.00 0.00 H new ATOM 0 HE1 PHE A 45 6.501 -7.779 1.776 1.00 0.00 H new ATOM 0 HE2 PHE A 45 10.427 -8.784 0.574 1.00 0.00 H new ATOM 0 HZ PHE A 45 8.391 -9.324 1.806 1.00 0.00 H new ATOM 656 N SER A 46 9.069 -1.803 -1.762 1.00 0.00 N ATOM 657 CA SER A 46 9.876 -0.722 -2.302 1.00 0.00 C ATOM 658 C SER A 46 9.929 0.439 -1.306 1.00 0.00 C ATOM 659 O SER A 46 11.003 0.966 -1.018 1.00 0.00 O ATOM 660 CB SER A 46 9.325 -0.242 -3.646 1.00 0.00 C ATOM 661 OG SER A 46 9.957 0.958 -4.084 1.00 0.00 O ATOM 0 H SER A 46 8.295 -2.096 -2.358 1.00 0.00 H new ATOM 0 HA SER A 46 10.886 -1.098 -2.467 1.00 0.00 H new ATOM 0 HB2 SER A 46 9.467 -1.021 -4.395 1.00 0.00 H new ATOM 0 HB3 SER A 46 8.251 -0.075 -3.559 1.00 0.00 H new ATOM 0 HG SER A 46 9.579 1.231 -4.946 1.00 0.00 H new