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 -60:sc= -10.4! USER MOD Single : A 14 THR OG1 : rot 84:sc= 0.394 USER MOD Single : A 15 THR OG1 : rot 85:sc= 0.0373 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl -164:sc= -1.59 (180deg=-1.94) USER MOD Single : A 22 SER OG : rot 180:sc= 0.00208 USER MOD Single : A 25 GLN : amide:sc= -0.0199 X(o=-0.02,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 128:sc= 0.0229 USER MOD Single : A 34 ASN : amide:sc= -0.178 K(o=-0.18,f=-2.3!) USER MOD Single : A 35 ASN : amide:sc= -0.0897 K(o=-0.09,f=-1.9!) USER MOD Single : A 36 SER OG : rot 110:sc= -1.02 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N PRO A 9 -10.410 -4.035 -2.893 1.00 0.00 N ATOM 81 CA PRO A 9 -10.834 -5.258 -2.232 1.00 0.00 C ATOM 82 C PRO A 9 -10.353 -5.290 -0.779 1.00 0.00 C ATOM 83 O PRO A 9 -9.152 -5.262 -0.518 1.00 0.00 O ATOM 84 CB PRO A 9 -10.254 -6.382 -3.074 1.00 0.00 C ATOM 85 CG PRO A 9 -9.146 -5.753 -3.903 1.00 0.00 C ATOM 86 CD PRO A 9 -9.302 -4.243 -3.821 1.00 0.00 C ATOM 0 HA PRO A 9 -11.918 -5.347 -2.166 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.864 -7.181 -2.443 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -11.017 -6.824 -3.714 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.169 -6.057 -3.527 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -9.207 -6.087 -4.939 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.389 -3.770 -3.460 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -9.519 -3.814 -4.799 1.00 0.00 H new ATOM 94 N GLU A 10 -11.317 -5.349 0.128 1.00 0.00 N ATOM 95 CA GLU A 10 -11.008 -5.386 1.547 1.00 0.00 C ATOM 96 C GLU A 10 -10.068 -6.553 1.856 1.00 0.00 C ATOM 97 O GLU A 10 -9.253 -6.473 2.774 1.00 0.00 O ATOM 98 CB GLU A 10 -12.285 -5.475 2.385 1.00 0.00 C ATOM 99 CG GLU A 10 -13.132 -6.678 1.967 1.00 0.00 C ATOM 100 CD GLU A 10 -14.325 -6.239 1.114 1.00 0.00 C ATOM 101 OE1 GLU A 10 -15.165 -5.490 1.657 1.00 0.00 O ATOM 102 OE2 GLU A 10 -14.368 -6.662 -0.061 1.00 0.00 O ATOM 0 H GLU A 10 -12.313 -5.372 -0.092 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.503 -4.457 1.812 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -12.026 -5.557 3.441 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -12.865 -4.559 2.269 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.518 -7.382 1.405 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -13.488 -7.203 2.854 1.00 0.00 H new ATOM 109 N ASP A 11 -10.212 -7.611 1.071 1.00 0.00 N ATOM 110 CA ASP A 11 -9.386 -8.793 1.249 1.00 0.00 C ATOM 111 C ASP A 11 -7.911 -8.396 1.168 1.00 0.00 C ATOM 112 O ASP A 11 -7.132 -8.699 2.070 1.00 0.00 O ATOM 113 CB ASP A 11 -9.659 -9.825 0.153 1.00 0.00 C ATOM 114 CG ASP A 11 -9.445 -11.282 0.569 1.00 0.00 C ATOM 115 OD1 ASP A 11 -8.461 -11.524 1.301 1.00 0.00 O ATOM 116 OD2 ASP A 11 -10.270 -12.120 0.145 1.00 0.00 O ATOM 0 H ASP A 11 -10.888 -7.674 0.310 1.00 0.00 H new ATOM 0 HA ASP A 11 -9.623 -9.227 2.220 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -10.688 -9.707 -0.188 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -9.014 -9.608 -0.699 1.00 0.00 H new ATOM 121 N CYS A 12 -7.571 -7.723 0.078 1.00 0.00 N ATOM 122 CA CYS A 12 -6.203 -7.281 -0.133 1.00 0.00 C ATOM 123 C CYS A 12 -5.763 -6.478 1.093 1.00 0.00 C ATOM 124 O CYS A 12 -4.791 -6.834 1.757 1.00 0.00 O ATOM 125 CB CYS A 12 -6.062 -6.474 -1.425 1.00 0.00 C ATOM 126 SG CYS A 12 -4.439 -5.629 -1.460 1.00 0.00 S ATOM 0 H CYS A 12 -8.220 -7.473 -0.668 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.552 -8.147 -0.251 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.157 -7.133 -2.288 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -6.865 -5.740 -1.495 1.00 0.00 H new ATOM 0 HG CYS A 12 -4.347 -4.825 -0.443 1.00 0.00 H new ATOM 132 N VAL A 13 -6.501 -5.409 1.356 1.00 0.00 N ATOM 133 CA VAL A 13 -6.199 -4.552 2.491 1.00 0.00 C ATOM 134 C VAL A 13 -5.850 -5.421 3.701 1.00 0.00 C ATOM 135 O VAL A 13 -4.827 -5.206 4.349 1.00 0.00 O ATOM 136 CB VAL A 13 -7.369 -3.602 2.754 1.00 0.00 C ATOM 137 CG1 VAL A 13 -7.160 -2.823 4.054 1.00 0.00 C ATOM 138 CG2 VAL A 13 -7.579 -2.651 1.573 1.00 0.00 C ATOM 0 H VAL A 13 -7.307 -5.117 0.803 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.332 -3.927 2.279 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.271 -4.204 2.865 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -8.006 -2.155 4.218 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.082 -3.521 4.888 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.243 -2.238 3.984 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -8.416 -1.986 1.785 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.677 -2.059 1.417 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -7.794 -3.229 0.674 1.00 0.00 H new ATOM 148 N THR A 14 -6.720 -6.383 3.969 1.00 0.00 N ATOM 149 CA THR A 14 -6.517 -7.285 5.091 1.00 0.00 C ATOM 150 C THR A 14 -5.168 -7.995 4.966 1.00 0.00 C ATOM 151 O THR A 14 -4.293 -7.828 5.815 1.00 0.00 O ATOM 152 CB THR A 14 -7.707 -8.245 5.147 1.00 0.00 C ATOM 153 OG1 THR A 14 -8.798 -7.423 5.551 1.00 0.00 O ATOM 154 CG2 THR A 14 -7.577 -9.272 6.273 1.00 0.00 C ATOM 0 H THR A 14 -7.567 -6.558 3.429 1.00 0.00 H new ATOM 0 HA THR A 14 -6.476 -6.741 6.034 1.00 0.00 H new ATOM 0 HB THR A 14 -7.801 -8.763 4.192 1.00 0.00 H new ATOM 0 HG1 THR A 14 -9.173 -6.969 4.768 1.00 0.00 H new ATOM 0 HG21 THR A 14 -8.447 -9.929 6.269 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.674 -9.864 6.123 1.00 0.00 H new ATOM 0 HG23 THR A 14 -7.517 -8.756 7.231 1.00 0.00 H new ATOM 162 N THR A 15 -5.041 -8.773 3.900 1.00 0.00 N ATOM 163 CA THR A 15 -3.813 -9.509 3.653 1.00 0.00 C ATOM 164 C THR A 15 -2.596 -8.650 4.004 1.00 0.00 C ATOM 165 O THR A 15 -1.714 -9.089 4.740 1.00 0.00 O ATOM 166 CB THR A 15 -3.827 -9.977 2.197 1.00 0.00 C ATOM 167 OG1 THR A 15 -4.860 -10.958 2.157 1.00 0.00 O ATOM 168 CG2 THR A 15 -2.563 -10.751 1.818 1.00 0.00 C ATOM 0 H THR A 15 -5.768 -8.909 3.198 1.00 0.00 H new ATOM 0 HA THR A 15 -3.745 -10.390 4.292 1.00 0.00 H new ATOM 0 HB THR A 15 -3.934 -9.114 1.540 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.726 -10.517 2.029 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.625 -11.060 0.775 1.00 0.00 H new ATOM 0 HG22 THR A 15 -1.690 -10.113 1.957 1.00 0.00 H new ATOM 0 HG23 THR A 15 -2.472 -11.633 2.453 1.00 0.00 H new ATOM 176 N ILE A 16 -2.589 -7.442 3.461 1.00 0.00 N ATOM 177 CA ILE A 16 -1.495 -6.518 3.707 1.00 0.00 C ATOM 178 C ILE A 16 -1.353 -6.292 5.213 1.00 0.00 C ATOM 179 O ILE A 16 -0.396 -6.761 5.827 1.00 0.00 O ATOM 180 CB ILE A 16 -1.693 -5.228 2.908 1.00 0.00 C ATOM 181 CG1 ILE A 16 -1.440 -5.462 1.417 1.00 0.00 C ATOM 182 CG2 ILE A 16 -0.825 -4.098 3.466 1.00 0.00 C ATOM 183 CD1 ILE A 16 -1.747 -4.203 0.604 1.00 0.00 C ATOM 0 H ILE A 16 -3.323 -7.081 2.852 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.553 -6.941 3.357 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.732 -4.917 3.014 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.401 -5.755 1.262 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.059 -6.287 1.065 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.985 -3.193 2.880 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.096 -3.910 4.505 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.225 -4.385 3.411 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.559 -4.397 -0.452 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -2.792 -3.927 0.742 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.109 -3.387 0.942 1.00 0.00 H new ATOM 195 N VAL A 17 -2.320 -5.573 5.765 1.00 0.00 N ATOM 196 CA VAL A 17 -2.314 -5.280 7.188 1.00 0.00 C ATOM 197 C VAL A 17 -1.923 -6.539 7.963 1.00 0.00 C ATOM 198 O VAL A 17 -1.106 -6.479 8.881 1.00 0.00 O ATOM 199 CB VAL A 17 -3.672 -4.716 7.611 1.00 0.00 C ATOM 200 CG1 VAL A 17 -3.719 -4.472 9.121 1.00 0.00 C ATOM 201 CG2 VAL A 17 -4.000 -3.437 6.839 1.00 0.00 C ATOM 0 H VAL A 17 -3.112 -5.185 5.253 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.572 -4.515 7.417 1.00 0.00 H new ATOM 0 HB VAL A 17 -4.432 -5.458 7.368 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.695 -4.071 9.395 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.552 -5.412 9.647 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.943 -3.759 9.399 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.970 -3.057 7.159 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.234 -2.687 7.036 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -4.030 -3.654 5.771 1.00 0.00 H new ATOM 211 N SER A 18 -2.523 -7.651 7.565 1.00 0.00 N ATOM 212 CA SER A 18 -2.247 -8.923 8.210 1.00 0.00 C ATOM 213 C SER A 18 -0.736 -9.118 8.359 1.00 0.00 C ATOM 214 O SER A 18 -0.267 -9.599 9.389 1.00 0.00 O ATOM 215 CB SER A 18 -2.856 -10.085 7.423 1.00 0.00 C ATOM 216 OG SER A 18 -4.104 -10.503 7.969 1.00 0.00 O ATOM 0 H SER A 18 -3.200 -7.697 6.803 1.00 0.00 H new ATOM 0 HA SER A 18 -2.705 -8.910 9.199 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.997 -9.785 6.385 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.161 -10.925 7.421 1.00 0.00 H new ATOM 0 HG SER A 18 -4.461 -11.245 7.438 1.00 0.00 H new ATOM 222 N MET A 19 -0.017 -8.734 7.315 1.00 0.00 N ATOM 223 CA MET A 19 1.431 -8.861 7.316 1.00 0.00 C ATOM 224 C MET A 19 2.060 -7.947 8.370 1.00 0.00 C ATOM 225 O MET A 19 3.143 -8.232 8.877 1.00 0.00 O ATOM 226 CB MET A 19 1.976 -8.497 5.934 1.00 0.00 C ATOM 227 CG MET A 19 1.089 -9.068 4.826 1.00 0.00 C ATOM 228 SD MET A 19 2.098 -9.650 3.474 1.00 0.00 S ATOM 229 CE MET A 19 1.364 -8.741 2.125 1.00 0.00 C ATOM 0 H MET A 19 -0.410 -8.335 6.462 1.00 0.00 H new ATOM 0 HA MET A 19 1.687 -9.893 7.557 1.00 0.00 H new ATOM 0 HB2 MET A 19 2.034 -7.413 5.836 1.00 0.00 H new ATOM 0 HB3 MET A 19 2.990 -8.881 5.827 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.485 -9.886 5.218 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.398 -8.303 4.472 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.671 -9.184 1.178 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.278 -8.780 2.208 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.694 -7.703 2.164 1.00 0.00 H new ATOM 239 N GLY A 20 1.352 -6.867 8.669 1.00 0.00 N ATOM 240 CA GLY A 20 1.828 -5.910 9.654 1.00 0.00 C ATOM 241 C GLY A 20 2.097 -4.549 9.009 1.00 0.00 C ATOM 242 O GLY A 20 2.986 -3.818 9.443 1.00 0.00 O ATOM 0 H GLY A 20 0.453 -6.634 8.247 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.089 -5.801 10.447 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.741 -6.284 10.118 1.00 0.00 H new ATOM 246 N PHE A 21 1.313 -4.250 7.984 1.00 0.00 N ATOM 247 CA PHE A 21 1.456 -2.989 7.276 1.00 0.00 C ATOM 248 C PHE A 21 0.369 -1.998 7.696 1.00 0.00 C ATOM 249 O PHE A 21 -0.641 -2.389 8.279 1.00 0.00 O ATOM 250 CB PHE A 21 1.303 -3.294 5.785 1.00 0.00 C ATOM 251 CG PHE A 21 2.480 -4.064 5.183 1.00 0.00 C ATOM 252 CD1 PHE A 21 3.697 -3.467 5.072 1.00 0.00 C ATOM 253 CD2 PHE A 21 2.310 -5.344 4.758 1.00 0.00 C ATOM 254 CE1 PHE A 21 4.790 -4.181 4.513 1.00 0.00 C ATOM 255 CE2 PHE A 21 3.402 -6.059 4.200 1.00 0.00 C ATOM 256 CZ PHE A 21 4.619 -5.462 4.089 1.00 0.00 C ATOM 0 H PHE A 21 0.577 -4.859 7.627 1.00 0.00 H new ATOM 0 HA PHE A 21 2.424 -2.542 7.503 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.390 -3.870 5.634 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.181 -2.356 5.243 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.832 -2.450 5.409 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.343 -5.817 4.845 1.00 0.00 H new ATOM 0 HE1 PHE A 21 5.756 -3.707 4.425 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.267 -7.076 3.864 1.00 0.00 H new ATOM 0 HZ PHE A 21 5.450 -6.005 3.664 1.00 0.00 H new ATOM 266 N SER A 22 0.613 -0.734 7.384 1.00 0.00 N ATOM 267 CA SER A 22 -0.333 0.317 7.721 1.00 0.00 C ATOM 268 C SER A 22 -1.548 0.245 6.794 1.00 0.00 C ATOM 269 O SER A 22 -1.404 0.033 5.591 1.00 0.00 O ATOM 270 CB SER A 22 0.321 1.697 7.632 1.00 0.00 C ATOM 271 OG SER A 22 1.689 1.666 8.031 1.00 0.00 O ATOM 0 H SER A 22 1.452 -0.413 6.901 1.00 0.00 H new ATOM 0 HA SER A 22 -0.659 0.165 8.750 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.250 2.067 6.609 1.00 0.00 H new ATOM 0 HB3 SER A 22 -0.225 2.398 8.263 1.00 0.00 H new ATOM 0 HG SER A 22 2.071 2.565 7.959 1.00 0.00 H new ATOM 277 N ARG A 23 -2.718 0.424 7.390 1.00 0.00 N ATOM 278 CA ARG A 23 -3.957 0.382 6.633 1.00 0.00 C ATOM 279 C ARG A 23 -3.932 1.426 5.515 1.00 0.00 C ATOM 280 O ARG A 23 -4.443 1.184 4.422 1.00 0.00 O ATOM 281 CB ARG A 23 -5.164 0.642 7.537 1.00 0.00 C ATOM 282 CG ARG A 23 -4.983 1.934 8.336 1.00 0.00 C ATOM 283 CD ARG A 23 -5.830 3.065 7.750 1.00 0.00 C ATOM 284 NE ARG A 23 -5.612 4.311 8.518 1.00 0.00 N ATOM 285 CZ ARG A 23 -6.323 5.434 8.346 1.00 0.00 C ATOM 286 NH1 ARG A 23 -7.301 5.474 7.431 1.00 0.00 N ATOM 287 NH2 ARG A 23 -6.055 6.517 9.088 1.00 0.00 N ATOM 0 H ARG A 23 -2.834 0.598 8.388 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.048 -0.615 6.202 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.068 0.708 6.932 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.298 -0.197 8.220 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.264 1.765 9.375 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.932 2.223 8.333 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.568 3.222 6.704 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.885 2.792 7.776 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.874 4.315 9.222 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.504 4.650 6.865 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.842 6.329 7.300 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.310 6.487 9.784 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.596 7.372 8.957 1.00 0.00 H new ATOM 301 N ASP A 24 -3.332 2.566 5.826 1.00 0.00 N ATOM 302 CA ASP A 24 -3.233 3.647 4.861 1.00 0.00 C ATOM 303 C ASP A 24 -2.362 3.199 3.686 1.00 0.00 C ATOM 304 O ASP A 24 -2.685 3.470 2.530 1.00 0.00 O ATOM 305 CB ASP A 24 -2.584 4.885 5.485 1.00 0.00 C ATOM 306 CG ASP A 24 -2.675 6.158 4.642 1.00 0.00 C ATOM 307 OD1 ASP A 24 -3.778 6.745 4.617 1.00 0.00 O ATOM 308 OD2 ASP A 24 -1.639 6.515 4.040 1.00 0.00 O ATOM 0 H ASP A 24 -2.910 2.764 6.733 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.241 3.896 4.530 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.051 5.073 6.452 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.533 4.668 5.676 1.00 0.00 H new ATOM 313 N GLN A 25 -1.275 2.520 4.022 1.00 0.00 N ATOM 314 CA GLN A 25 -0.355 2.032 3.008 1.00 0.00 C ATOM 315 C GLN A 25 -1.083 1.102 2.035 1.00 0.00 C ATOM 316 O GLN A 25 -1.080 1.336 0.828 1.00 0.00 O ATOM 317 CB GLN A 25 0.842 1.327 3.649 1.00 0.00 C ATOM 318 CG GLN A 25 1.765 2.332 4.341 1.00 0.00 C ATOM 319 CD GLN A 25 3.158 2.323 3.709 1.00 0.00 C ATOM 320 OE1 GLN A 25 3.340 2.618 2.540 1.00 0.00 O ATOM 321 NE2 GLN A 25 4.129 1.968 4.546 1.00 0.00 N ATOM 0 H GLN A 25 -1.011 2.296 4.981 1.00 0.00 H new ATOM 0 HA GLN A 25 0.025 2.886 2.448 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.491 0.592 4.373 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.399 0.782 2.887 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.337 3.332 4.272 1.00 0.00 H new ATOM 0 HG3 GLN A 25 1.841 2.091 5.401 1.00 0.00 H new ATOM 0 HE21 GLN A 25 3.908 1.733 5.514 1.00 0.00 H new ATOM 0 HE22 GLN A 25 5.095 1.931 4.220 1.00 0.00 H new ATOM 330 N ALA A 26 -1.688 0.066 2.597 1.00 0.00 N ATOM 331 CA ALA A 26 -2.418 -0.901 1.794 1.00 0.00 C ATOM 332 C ALA A 26 -3.316 -0.158 0.802 1.00 0.00 C ATOM 333 O ALA A 26 -3.230 -0.380 -0.405 1.00 0.00 O ATOM 334 CB ALA A 26 -3.210 -1.833 2.712 1.00 0.00 C ATOM 0 H ALA A 26 -1.688 -0.125 3.599 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.730 -1.519 1.218 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.757 -2.558 2.110 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.524 -2.358 3.377 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.914 -1.248 3.304 1.00 0.00 H new ATOM 340 N LEU A 27 -4.157 0.708 1.348 1.00 0.00 N ATOM 341 CA LEU A 27 -5.070 1.484 0.526 1.00 0.00 C ATOM 342 C LEU A 27 -4.278 2.203 -0.568 1.00 0.00 C ATOM 343 O LEU A 27 -4.528 2.000 -1.755 1.00 0.00 O ATOM 344 CB LEU A 27 -5.909 2.422 1.396 1.00 0.00 C ATOM 345 CG LEU A 27 -7.195 1.829 1.975 1.00 0.00 C ATOM 346 CD1 LEU A 27 -7.718 2.680 3.133 1.00 0.00 C ATOM 347 CD2 LEU A 27 -8.249 1.636 0.883 1.00 0.00 C ATOM 0 H LEU A 27 -4.225 0.889 2.349 1.00 0.00 H new ATOM 0 HA LEU A 27 -5.783 0.829 0.026 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -5.289 2.771 2.222 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -6.171 3.298 0.803 1.00 0.00 H new ATOM 0 HG LEU A 27 -6.966 0.843 2.379 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -8.633 2.236 3.526 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.967 2.722 3.922 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.928 3.689 2.777 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.153 1.213 1.321 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -8.482 2.599 0.428 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -7.864 0.958 0.121 1.00 0.00 H new ATOM 359 N LYS A 28 -3.340 3.029 -0.128 1.00 0.00 N ATOM 360 CA LYS A 28 -2.510 3.780 -1.055 1.00 0.00 C ATOM 361 C LYS A 28 -1.926 2.825 -2.098 1.00 0.00 C ATOM 362 O LYS A 28 -2.210 2.950 -3.288 1.00 0.00 O ATOM 363 CB LYS A 28 -1.453 4.584 -0.297 1.00 0.00 C ATOM 364 CG LYS A 28 -1.628 6.085 -0.538 1.00 0.00 C ATOM 365 CD LYS A 28 -0.514 6.884 0.143 1.00 0.00 C ATOM 366 CE LYS A 28 0.028 7.970 -0.788 1.00 0.00 C ATOM 367 NZ LYS A 28 -0.395 9.310 -0.322 1.00 0.00 N ATOM 0 H LYS A 28 -3.136 3.195 0.858 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.109 4.514 -1.594 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.526 4.372 0.770 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.458 4.275 -0.616 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.623 6.288 -1.609 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.597 6.408 -0.157 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.895 7.340 1.057 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.294 6.213 0.434 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.116 7.917 -0.823 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.332 7.801 -1.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -0.019 10.036 -0.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.434 9.362 -0.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.030 9.475 0.638 1.00 0.00 H new ATOM 381 N ALA A 29 -1.119 1.893 -1.614 1.00 0.00 N ATOM 382 CA ALA A 29 -0.492 0.917 -2.489 1.00 0.00 C ATOM 383 C ALA A 29 -1.505 0.454 -3.538 1.00 0.00 C ATOM 384 O ALA A 29 -1.305 0.662 -4.734 1.00 0.00 O ATOM 385 CB ALA A 29 0.053 -0.243 -1.653 1.00 0.00 C ATOM 0 H ALA A 29 -0.885 1.793 -0.626 1.00 0.00 H new ATOM 0 HA ALA A 29 0.351 1.362 -3.018 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.523 -0.975 -2.309 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.790 0.134 -0.944 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.765 -0.716 -1.110 1.00 0.00 H new ATOM 391 N LEU A 30 -2.571 -0.165 -3.052 1.00 0.00 N ATOM 392 CA LEU A 30 -3.615 -0.660 -3.933 1.00 0.00 C ATOM 393 C LEU A 30 -3.881 0.372 -5.031 1.00 0.00 C ATOM 394 O LEU A 30 -3.593 0.126 -6.201 1.00 0.00 O ATOM 395 CB LEU A 30 -4.861 -1.036 -3.128 1.00 0.00 C ATOM 396 CG LEU A 30 -4.852 -2.426 -2.489 1.00 0.00 C ATOM 397 CD1 LEU A 30 -5.976 -2.563 -1.460 1.00 0.00 C ATOM 398 CD2 LEU A 30 -4.915 -3.521 -3.556 1.00 0.00 C ATOM 0 H LEU A 30 -2.734 -0.335 -2.060 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.294 -1.577 -4.427 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.997 -0.296 -2.339 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.728 -0.965 -3.784 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.910 -2.551 -1.956 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.947 -3.560 -1.021 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.845 -1.817 -0.676 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.938 -2.410 -1.949 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.907 -4.499 -3.075 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.830 -3.410 -4.138 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.052 -3.435 -4.217 1.00 0.00 H new ATOM 410 N ARG A 31 -4.427 1.505 -4.615 1.00 0.00 N ATOM 411 CA ARG A 31 -4.735 2.575 -5.548 1.00 0.00 C ATOM 412 C ARG A 31 -3.510 2.900 -6.405 1.00 0.00 C ATOM 413 O ARG A 31 -3.643 3.253 -7.576 1.00 0.00 O ATOM 414 CB ARG A 31 -5.182 3.838 -4.810 1.00 0.00 C ATOM 415 CG ARG A 31 -6.458 4.412 -5.430 1.00 0.00 C ATOM 416 CD ARG A 31 -6.511 5.933 -5.266 1.00 0.00 C ATOM 417 NE ARG A 31 -7.878 6.353 -4.885 1.00 0.00 N ATOM 418 CZ ARG A 31 -8.934 6.312 -5.710 1.00 0.00 C ATOM 419 NH1 ARG A 31 -8.786 5.870 -6.966 1.00 0.00 N ATOM 420 NH2 ARG A 31 -10.137 6.714 -5.278 1.00 0.00 N ATOM 0 H ARG A 31 -4.664 1.705 -3.643 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.550 2.234 -6.187 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.356 3.607 -3.759 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.388 4.584 -4.845 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -6.500 4.155 -6.488 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -7.331 3.961 -4.958 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -5.799 6.250 -4.504 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -6.219 6.418 -6.197 1.00 0.00 H new ATOM 0 HE ARG A 31 -8.026 6.695 -3.936 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -7.870 5.565 -7.295 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -9.589 5.839 -7.594 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -10.249 7.051 -4.322 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -10.941 6.683 -5.905 1.00 0.00 H new ATOM 434 N ALA A 32 -2.345 2.770 -5.789 1.00 0.00 N ATOM 435 CA ALA A 32 -1.097 3.046 -6.480 1.00 0.00 C ATOM 436 C ALA A 32 -0.895 2.012 -7.590 1.00 0.00 C ATOM 437 O ALA A 32 -0.599 2.370 -8.730 1.00 0.00 O ATOM 438 CB ALA A 32 0.055 3.052 -5.473 1.00 0.00 C ATOM 0 H ALA A 32 -2.239 2.477 -4.818 1.00 0.00 H new ATOM 0 HA ALA A 32 -1.127 4.031 -6.947 1.00 0.00 H new ATOM 0 HB1 ALA A 32 0.991 3.259 -5.992 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -0.122 3.822 -4.722 1.00 0.00 H new ATOM 0 HB3 ALA A 32 0.118 2.079 -4.986 1.00 0.00 H new ATOM 444 N THR A 33 -1.063 0.752 -7.219 1.00 0.00 N ATOM 445 CA THR A 33 -0.903 -0.336 -8.169 1.00 0.00 C ATOM 446 C THR A 33 -2.254 -0.711 -8.783 1.00 0.00 C ATOM 447 O THR A 33 -2.563 -1.892 -8.937 1.00 0.00 O ATOM 448 CB THR A 33 -0.220 -1.499 -7.447 1.00 0.00 C ATOM 449 OG1 THR A 33 -0.920 -1.598 -6.209 1.00 0.00 O ATOM 450 CG2 THR A 33 1.217 -1.170 -7.037 1.00 0.00 C ATOM 0 H THR A 33 -1.308 0.460 -6.273 1.00 0.00 H new ATOM 0 HA THR A 33 -0.272 -0.039 -9.007 1.00 0.00 H new ATOM 0 HB THR A 33 -0.222 -2.378 -8.092 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.220 -2.521 -6.076 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.656 -2.028 -6.529 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.804 -0.935 -7.925 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.216 -0.312 -6.365 1.00 0.00 H new ATOM 458 N ASN A 34 -3.022 0.315 -9.116 1.00 0.00 N ATOM 459 CA ASN A 34 -4.332 0.108 -9.709 1.00 0.00 C ATOM 460 C ASN A 34 -5.040 -1.038 -8.984 1.00 0.00 C ATOM 461 O ASN A 34 -5.281 -2.093 -9.569 1.00 0.00 O ATOM 462 CB ASN A 34 -4.215 -0.269 -11.187 1.00 0.00 C ATOM 463 CG ASN A 34 -4.276 0.975 -12.076 1.00 0.00 C ATOM 464 OD1 ASN A 34 -4.495 2.085 -11.621 1.00 0.00 O ATOM 465 ND2 ASN A 34 -4.071 0.727 -13.367 1.00 0.00 N ATOM 0 H ASN A 34 -2.762 1.293 -8.986 1.00 0.00 H new ATOM 0 HA ASN A 34 -4.894 1.038 -9.617 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -3.277 -0.797 -11.358 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -5.020 -0.953 -11.456 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -4.092 1.491 -14.043 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -3.893 -0.227 -13.681 1.00 0.00 H new ATOM 472 N ASN A 35 -5.354 -0.793 -7.720 1.00 0.00 N ATOM 473 CA ASN A 35 -6.029 -1.791 -6.909 1.00 0.00 C ATOM 474 C ASN A 35 -5.437 -3.170 -7.208 1.00 0.00 C ATOM 475 O ASN A 35 -6.097 -4.016 -7.809 1.00 0.00 O ATOM 476 CB ASN A 35 -7.525 -1.840 -7.227 1.00 0.00 C ATOM 477 CG ASN A 35 -8.266 -0.684 -6.553 1.00 0.00 C ATOM 478 OD1 ASN A 35 -7.747 -0.001 -5.686 1.00 0.00 O ATOM 479 ND2 ASN A 35 -9.506 -0.503 -7.000 1.00 0.00 N ATOM 0 H ASN A 35 -5.153 0.083 -7.238 1.00 0.00 H new ATOM 0 HA ASN A 35 -5.892 -1.523 -5.861 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -7.673 -1.792 -8.306 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -7.941 -2.789 -6.890 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -10.083 0.244 -6.614 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -9.879 -1.111 -7.729 1.00 0.00 H new ATOM 486 N SER A 36 -4.199 -3.354 -6.773 1.00 0.00 N ATOM 487 CA SER A 36 -3.511 -4.616 -6.987 1.00 0.00 C ATOM 488 C SER A 36 -2.840 -5.072 -5.690 1.00 0.00 C ATOM 489 O SER A 36 -2.317 -4.252 -4.935 1.00 0.00 O ATOM 490 CB SER A 36 -2.475 -4.496 -8.106 1.00 0.00 C ATOM 491 OG SER A 36 -1.720 -5.693 -8.266 1.00 0.00 O ATOM 0 H SER A 36 -3.655 -2.651 -6.274 1.00 0.00 H new ATOM 0 HA SER A 36 -4.248 -5.360 -7.289 1.00 0.00 H new ATOM 0 HB2 SER A 36 -2.979 -4.258 -9.043 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.800 -3.668 -7.888 1.00 0.00 H new ATOM 0 HG SER A 36 -1.969 -6.126 -9.109 1.00 0.00 H new ATOM 497 N LEU A 37 -2.875 -6.378 -5.470 1.00 0.00 N ATOM 498 CA LEU A 37 -2.277 -6.952 -4.277 1.00 0.00 C ATOM 499 C LEU A 37 -0.808 -7.281 -4.556 1.00 0.00 C ATOM 500 O LEU A 37 0.089 -6.656 -3.992 1.00 0.00 O ATOM 501 CB LEU A 37 -3.094 -8.152 -3.792 1.00 0.00 C ATOM 502 CG LEU A 37 -2.471 -8.975 -2.663 1.00 0.00 C ATOM 503 CD1 LEU A 37 -2.370 -8.153 -1.377 1.00 0.00 C ATOM 504 CD2 LEU A 37 -3.238 -10.282 -2.450 1.00 0.00 C ATOM 0 H LEU A 37 -3.308 -7.055 -6.098 1.00 0.00 H new ATOM 0 HA LEU A 37 -2.294 -6.232 -3.459 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.067 -7.793 -3.458 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -3.272 -8.812 -4.641 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.455 -9.242 -2.955 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -1.924 -8.761 -0.590 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -1.748 -7.276 -1.554 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.366 -7.835 -1.069 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -2.775 -10.848 -1.642 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.273 -10.058 -2.190 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.214 -10.872 -3.366 1.00 0.00 H new ATOM 516 N GLU A 38 -0.609 -8.261 -5.425 1.00 0.00 N ATOM 517 CA GLU A 38 0.735 -8.679 -5.785 1.00 0.00 C ATOM 518 C GLU A 38 1.618 -7.459 -6.051 1.00 0.00 C ATOM 519 O GLU A 38 2.722 -7.359 -5.518 1.00 0.00 O ATOM 520 CB GLU A 38 0.712 -9.614 -6.996 1.00 0.00 C ATOM 521 CG GLU A 38 2.072 -10.286 -7.196 1.00 0.00 C ATOM 522 CD GLU A 38 2.554 -10.131 -8.639 1.00 0.00 C ATOM 523 OE1 GLU A 38 1.689 -10.214 -9.538 1.00 0.00 O ATOM 524 OE2 GLU A 38 3.776 -9.933 -8.812 1.00 0.00 O ATOM 0 H GLU A 38 -1.356 -8.777 -5.890 1.00 0.00 H new ATOM 0 HA GLU A 38 1.159 -9.233 -4.947 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.057 -10.374 -6.858 1.00 0.00 H new ATOM 0 HB3 GLU A 38 0.446 -9.050 -7.890 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.802 -9.847 -6.516 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.999 -11.344 -6.945 1.00 0.00 H new ATOM 531 N ARG A 39 1.098 -6.560 -6.875 1.00 0.00 N ATOM 532 CA ARG A 39 1.826 -5.350 -7.218 1.00 0.00 C ATOM 533 C ARG A 39 2.000 -4.467 -5.981 1.00 0.00 C ATOM 534 O ARG A 39 3.070 -3.900 -5.764 1.00 0.00 O ATOM 535 CB ARG A 39 1.095 -4.558 -8.304 1.00 0.00 C ATOM 536 CG ARG A 39 1.115 -5.308 -9.637 1.00 0.00 C ATOM 537 CD ARG A 39 1.594 -4.399 -10.770 1.00 0.00 C ATOM 538 NE ARG A 39 3.056 -4.543 -10.951 1.00 0.00 N ATOM 539 CZ ARG A 39 3.789 -3.786 -11.778 1.00 0.00 C ATOM 540 NH1 ARG A 39 3.202 -2.826 -12.505 1.00 0.00 N ATOM 541 NH2 ARG A 39 5.110 -3.988 -11.877 1.00 0.00 N ATOM 0 H ARG A 39 0.182 -6.646 -7.315 1.00 0.00 H new ATOM 0 HA ARG A 39 2.804 -5.646 -7.597 1.00 0.00 H new ATOM 0 HB2 ARG A 39 0.064 -4.381 -7.998 1.00 0.00 H new ATOM 0 HB3 ARG A 39 1.564 -3.582 -8.425 1.00 0.00 H new ATOM 0 HG2 ARG A 39 1.770 -6.176 -9.560 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.116 -5.682 -9.863 1.00 0.00 H new ATOM 0 HD2 ARG A 39 1.078 -4.655 -11.695 1.00 0.00 H new ATOM 0 HD3 ARG A 39 1.348 -3.362 -10.544 1.00 0.00 H new ATOM 0 HE ARG A 39 3.536 -5.264 -10.412 1.00 0.00 H new ATOM 0 HH11 ARG A 39 2.197 -2.671 -12.429 1.00 0.00 H new ATOM 0 HH12 ARG A 39 3.760 -2.250 -13.135 1.00 0.00 H new ATOM 0 HH21 ARG A 39 5.557 -4.718 -11.323 1.00 0.00 H new ATOM 0 HH22 ARG A 39 5.668 -3.412 -12.507 1.00 0.00 H new ATOM 555 N ALA A 40 0.931 -4.377 -5.202 1.00 0.00 N ATOM 556 CA ALA A 40 0.952 -3.572 -3.993 1.00 0.00 C ATOM 557 C ALA A 40 2.141 -3.992 -3.126 1.00 0.00 C ATOM 558 O ALA A 40 3.051 -3.199 -2.888 1.00 0.00 O ATOM 559 CB ALA A 40 -0.383 -3.717 -3.260 1.00 0.00 C ATOM 0 H ALA A 40 0.045 -4.848 -5.385 1.00 0.00 H new ATOM 0 HA ALA A 40 1.078 -2.517 -4.237 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.367 -3.113 -2.353 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.192 -3.379 -3.907 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.542 -4.763 -2.997 1.00 0.00 H new ATOM 565 N VAL A 41 2.096 -5.238 -2.679 1.00 0.00 N ATOM 566 CA VAL A 41 3.158 -5.773 -1.844 1.00 0.00 C ATOM 567 C VAL A 41 4.512 -5.341 -2.410 1.00 0.00 C ATOM 568 O VAL A 41 5.374 -4.864 -1.673 1.00 0.00 O ATOM 569 CB VAL A 41 3.016 -7.292 -1.726 1.00 0.00 C ATOM 570 CG1 VAL A 41 4.250 -7.907 -1.063 1.00 0.00 C ATOM 571 CG2 VAL A 41 1.742 -7.666 -0.967 1.00 0.00 C ATOM 0 H VAL A 41 1.340 -5.893 -2.879 1.00 0.00 H new ATOM 0 HA VAL A 41 3.086 -5.374 -0.832 1.00 0.00 H new ATOM 0 HB VAL A 41 2.938 -7.701 -2.733 1.00 0.00 H new ATOM 0 HG11 VAL A 41 4.124 -8.987 -0.991 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.134 -7.684 -1.661 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.373 -7.489 -0.064 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.665 -8.751 -0.897 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.777 -7.240 0.036 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.874 -7.274 -1.498 1.00 0.00 H new ATOM 581 N ASP A 42 4.657 -5.523 -3.715 1.00 0.00 N ATOM 582 CA ASP A 42 5.892 -5.159 -4.388 1.00 0.00 C ATOM 583 C ASP A 42 6.139 -3.659 -4.214 1.00 0.00 C ATOM 584 O ASP A 42 7.270 -3.236 -3.977 1.00 0.00 O ATOM 585 CB ASP A 42 5.809 -5.453 -5.888 1.00 0.00 C ATOM 586 CG ASP A 42 5.969 -6.926 -6.267 1.00 0.00 C ATOM 587 OD1 ASP A 42 7.132 -7.382 -6.298 1.00 0.00 O ATOM 588 OD2 ASP A 42 4.923 -7.564 -6.518 1.00 0.00 O ATOM 0 H ASP A 42 3.940 -5.918 -4.323 1.00 0.00 H new ATOM 0 HA ASP A 42 6.700 -5.744 -3.950 1.00 0.00 H new ATOM 0 HB2 ASP A 42 4.847 -5.100 -6.260 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.579 -4.876 -6.399 1.00 0.00 H new ATOM 593 N TRP A 43 5.063 -2.896 -4.338 1.00 0.00 N ATOM 594 CA TRP A 43 5.149 -1.452 -4.197 1.00 0.00 C ATOM 595 C TRP A 43 5.488 -1.139 -2.738 1.00 0.00 C ATOM 596 O TRP A 43 6.164 -0.151 -2.453 1.00 0.00 O ATOM 597 CB TRP A 43 3.860 -0.777 -4.669 1.00 0.00 C ATOM 598 CG TRP A 43 3.939 0.750 -4.718 1.00 0.00 C ATOM 599 CD1 TRP A 43 4.314 1.524 -5.745 1.00 0.00 C ATOM 600 CD2 TRP A 43 3.617 1.662 -3.647 1.00 0.00 C ATOM 601 NE1 TRP A 43 4.258 2.863 -5.416 1.00 0.00 N ATOM 602 CE2 TRP A 43 3.821 2.950 -4.099 1.00 0.00 C ATOM 603 CE3 TRP A 43 3.169 1.407 -2.339 1.00 0.00 C ATOM 604 CZ2 TRP A 43 3.603 4.084 -3.308 1.00 0.00 C ATOM 605 CZ3 TRP A 43 2.956 2.551 -1.560 1.00 0.00 C ATOM 606 CH2 TRP A 43 3.156 3.854 -2.001 1.00 0.00 C ATOM 0 H TRP A 43 4.127 -3.250 -4.535 1.00 0.00 H new ATOM 0 HA TRP A 43 5.938 -1.049 -4.832 1.00 0.00 H new ATOM 0 HB2 TRP A 43 3.610 -1.150 -5.662 1.00 0.00 H new ATOM 0 HB3 TRP A 43 3.046 -1.067 -4.005 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.622 1.147 -6.709 1.00 0.00 H new ATOM 0 HE1 TRP A 43 4.494 3.645 -6.027 1.00 0.00 H new ATOM 0 HE3 TRP A 43 3.002 0.408 -1.965 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.770 5.082 -3.685 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 2.612 2.411 -0.546 1.00 0.00 H new ATOM 0 HH2 TRP A 43 2.967 4.686 -1.338 1.00 0.00 H new ATOM 617 N ILE A 44 5.004 -1.998 -1.854 1.00 0.00 N ATOM 618 CA ILE A 44 5.247 -1.826 -0.432 1.00 0.00 C ATOM 619 C ILE A 44 6.728 -2.076 -0.138 1.00 0.00 C ATOM 620 O ILE A 44 7.439 -1.173 0.301 1.00 0.00 O ATOM 621 CB ILE A 44 4.301 -2.708 0.385 1.00 0.00 C ATOM 622 CG1 ILE A 44 2.930 -2.046 0.538 1.00 0.00 C ATOM 623 CG2 ILE A 44 4.918 -3.069 1.737 1.00 0.00 C ATOM 624 CD1 ILE A 44 1.921 -3.012 1.162 1.00 0.00 C ATOM 0 H ILE A 44 4.444 -2.816 -2.095 1.00 0.00 H new ATOM 0 HA ILE A 44 5.030 -0.801 -0.130 1.00 0.00 H new ATOM 0 HB ILE A 44 4.149 -3.641 -0.158 1.00 0.00 H new ATOM 0 HG12 ILE A 44 3.020 -1.156 1.161 1.00 0.00 H new ATOM 0 HG13 ILE A 44 2.570 -1.718 -0.437 1.00 0.00 H new ATOM 0 HG21 ILE A 44 4.225 -3.696 2.297 1.00 0.00 H new ATOM 0 HG22 ILE A 44 5.850 -3.611 1.578 1.00 0.00 H new ATOM 0 HG23 ILE A 44 5.119 -2.158 2.300 1.00 0.00 H new ATOM 0 HD11 ILE A 44 0.955 -2.516 1.260 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.816 -3.890 0.525 1.00 0.00 H new ATOM 0 HD13 ILE A 44 2.272 -3.319 2.147 1.00 0.00 H new ATOM 636 N PHE A 45 7.149 -3.306 -0.393 1.00 0.00 N ATOM 637 CA PHE A 45 8.532 -3.686 -0.161 1.00 0.00 C ATOM 638 C PHE A 45 9.491 -2.732 -0.877 1.00 0.00 C ATOM 639 O PHE A 45 10.671 -2.663 -0.539 1.00 0.00 O ATOM 640 CB PHE A 45 8.711 -5.094 -0.733 1.00 0.00 C ATOM 641 CG PHE A 45 8.444 -6.214 0.275 1.00 0.00 C ATOM 642 CD1 PHE A 45 7.233 -6.304 0.887 1.00 0.00 C ATOM 643 CD2 PHE A 45 9.418 -7.119 0.559 1.00 0.00 C ATOM 644 CE1 PHE A 45 6.986 -7.343 1.822 1.00 0.00 C ATOM 645 CE2 PHE A 45 9.171 -8.159 1.494 1.00 0.00 C ATOM 646 CZ PHE A 45 7.960 -8.248 2.106 1.00 0.00 C ATOM 0 H PHE A 45 6.557 -4.052 -0.758 1.00 0.00 H new ATOM 0 HA PHE A 45 8.754 -3.648 0.906 1.00 0.00 H new ATOM 0 HB2 PHE A 45 8.041 -5.217 -1.584 1.00 0.00 H new ATOM 0 HB3 PHE A 45 9.728 -5.195 -1.111 1.00 0.00 H new ATOM 0 HD1 PHE A 45 6.459 -5.585 0.662 1.00 0.00 H new ATOM 0 HD2 PHE A 45 10.380 -7.047 0.073 1.00 0.00 H new ATOM 0 HE1 PHE A 45 6.024 -7.415 2.308 1.00 0.00 H new ATOM 0 HE2 PHE A 45 9.944 -8.879 1.719 1.00 0.00 H new ATOM 0 HZ PHE A 45 7.772 -9.038 2.818 1.00 0.00 H new ATOM 656 N SER A 46 8.947 -2.021 -1.853 1.00 0.00 N ATOM 657 CA SER A 46 9.738 -1.074 -2.620 1.00 0.00 C ATOM 658 C SER A 46 9.695 0.304 -1.955 1.00 0.00 C ATOM 659 O SER A 46 10.525 1.164 -2.246 1.00 0.00 O ATOM 660 CB SER A 46 9.241 -0.982 -4.064 1.00 0.00 C ATOM 661 OG SER A 46 9.964 -1.849 -4.933 1.00 0.00 O ATOM 0 H SER A 46 7.967 -2.082 -2.131 1.00 0.00 H new ATOM 0 HA SER A 46 10.769 -1.428 -2.641 1.00 0.00 H new ATOM 0 HB2 SER A 46 8.181 -1.234 -4.100 1.00 0.00 H new ATOM 0 HB3 SER A 46 9.336 0.045 -4.415 1.00 0.00 H new ATOM 0 HG SER A 46 9.616 -1.763 -5.845 1.00 0.00 H new