USER MOD reduce.3.24.130724 H: found=0, std=0, add=503, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 504 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 35 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Set 1.2: A 48 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 15 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 4 MET CE :methyl -134:sc= -0.195 (180deg=-1.86!) USER MOD Single : A 6 GLN : amide:sc= 0.405 K(o=0.4,f=-0.57) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 14 MET CE :methyl -141:sc= -0.705 (180deg=-2.89!) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 CYS SG : rot -110:sc= 0.505 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0.34) USER MOD Single : A 25 SER OG : rot -79:sc= 1.23 USER MOD Single : A 26 SER OG : rot -90:sc= -1.06 USER MOD Single : A 28 LYS NZ :NH3+ -175:sc= 2.32 (180deg=2.24) USER MOD Single : A 31 ASN :FLIP amide:sc= -0.126 F(o=-1.9!,f=-0.13) USER MOD Single : A 37 LYS NZ :NH3+ 176:sc= 1.25 (180deg=1.17) USER MOD Single : A 39 GLN : amide:sc= -1.83! C(o=-1.8!,f=-6.8!) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot -21:sc= 0.491 USER MOD Single : A 52 SER OG : rot 105:sc= 0.583 USER MOD Single : A 55 THR OG1 : rot -84:sc= 1.31 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= -0.0475 K(o=-0.047,f=-0.61) USER MOD Single : A 68 TYR OH : rot -108:sc= -0.562 USER MOD ----------------------------------------------------------------- ATOM 28 N ALA A 3 16.477 -3.007 0.046 1.00 0.00 N ATOM 29 CA ALA A 3 16.147 -3.302 1.433 1.00 0.00 C ATOM 30 C ALA A 3 14.655 -3.571 1.548 1.00 0.00 C ATOM 31 O ALA A 3 13.839 -2.667 1.360 1.00 0.00 O ATOM 32 CB ALA A 3 16.557 -2.150 2.340 1.00 0.00 C ATOM 0 HA ALA A 3 16.697 -4.188 1.751 1.00 0.00 H new ATOM 0 HB1 ALA A 3 16.302 -2.391 3.372 1.00 0.00 H new ATOM 0 HB2 ALA A 3 17.632 -1.989 2.260 1.00 0.00 H new ATOM 0 HB3 ALA A 3 16.031 -1.244 2.038 1.00 0.00 H new ATOM 38 N MET A 4 14.299 -4.810 1.853 1.00 0.00 N ATOM 39 CA MET A 4 12.905 -5.226 1.820 1.00 0.00 C ATOM 40 C MET A 4 12.205 -4.901 3.132 1.00 0.00 C ATOM 41 O MET A 4 12.581 -5.402 4.193 1.00 0.00 O ATOM 42 CB MET A 4 12.789 -6.723 1.527 1.00 0.00 C ATOM 43 CG MET A 4 13.540 -7.172 0.278 1.00 0.00 C ATOM 44 SD MET A 4 13.145 -6.190 -1.186 1.00 0.00 S ATOM 45 CE MET A 4 11.399 -6.541 -1.377 1.00 0.00 C ATOM 0 H MET A 4 14.954 -5.543 2.125 1.00 0.00 H new ATOM 0 HA MET A 4 12.417 -4.672 1.018 1.00 0.00 H new ATOM 0 HB2 MET A 4 13.165 -7.281 2.385 1.00 0.00 H new ATOM 0 HB3 MET A 4 11.736 -6.980 1.417 1.00 0.00 H new ATOM 0 HG2 MET A 4 14.612 -7.115 0.467 1.00 0.00 H new ATOM 0 HG3 MET A 4 13.307 -8.218 0.079 1.00 0.00 H new ATOM 0 HE1 MET A 4 11.185 -6.767 -2.422 1.00 0.00 H new ATOM 0 HE2 MET A 4 11.130 -7.397 -0.758 1.00 0.00 H new ATOM 0 HE3 MET A 4 10.817 -5.673 -1.067 1.00 0.00 H new ATOM 55 N GLU A 5 11.198 -4.048 3.050 1.00 0.00 N ATOM 56 CA GLU A 5 10.379 -3.707 4.203 1.00 0.00 C ATOM 57 C GLU A 5 8.968 -4.251 4.018 1.00 0.00 C ATOM 58 O GLU A 5 8.210 -3.762 3.176 1.00 0.00 O ATOM 59 CB GLU A 5 10.328 -2.188 4.393 1.00 0.00 C ATOM 60 CG GLU A 5 11.671 -1.558 4.732 1.00 0.00 C ATOM 61 CD GLU A 5 12.084 -1.782 6.171 1.00 0.00 C ATOM 62 OE1 GLU A 5 12.636 -2.855 6.485 1.00 0.00 O ATOM 63 OE2 GLU A 5 11.872 -0.872 6.996 1.00 0.00 O ATOM 0 H GLU A 5 10.926 -3.574 2.189 1.00 0.00 H new ATOM 0 HA GLU A 5 10.824 -4.157 5.090 1.00 0.00 H new ATOM 0 HB2 GLU A 5 9.945 -1.731 3.480 1.00 0.00 H new ATOM 0 HB3 GLU A 5 9.619 -1.956 5.188 1.00 0.00 H new ATOM 0 HG2 GLU A 5 12.435 -1.969 4.072 1.00 0.00 H new ATOM 0 HG3 GLU A 5 11.623 -0.487 4.536 1.00 0.00 H new ATOM 70 N GLN A 6 8.632 -5.283 4.776 1.00 0.00 N ATOM 71 CA GLN A 6 7.306 -5.874 4.721 1.00 0.00 C ATOM 72 C GLN A 6 6.470 -5.378 5.893 1.00 0.00 C ATOM 73 O GLN A 6 6.654 -5.814 7.030 1.00 0.00 O ATOM 74 CB GLN A 6 7.409 -7.399 4.731 1.00 0.00 C ATOM 75 CG GLN A 6 6.071 -8.112 4.629 1.00 0.00 C ATOM 76 CD GLN A 6 6.227 -9.615 4.506 1.00 0.00 C ATOM 77 OE1 GLN A 6 7.199 -10.194 4.989 1.00 0.00 O ATOM 78 NE2 GLN A 6 5.264 -10.261 3.874 1.00 0.00 N ATOM 0 H GLN A 6 9.264 -5.730 5.440 1.00 0.00 H new ATOM 0 HA GLN A 6 6.816 -5.572 3.795 1.00 0.00 H new ATOM 0 HB2 GLN A 6 8.041 -7.715 3.901 1.00 0.00 H new ATOM 0 HB3 GLN A 6 7.907 -7.713 5.649 1.00 0.00 H new ATOM 0 HG2 GLN A 6 5.471 -7.882 5.510 1.00 0.00 H new ATOM 0 HG3 GLN A 6 5.525 -7.734 3.765 1.00 0.00 H new ATOM 0 HE21 GLN A 6 4.473 -9.746 3.487 1.00 0.00 H new ATOM 0 HE22 GLN A 6 5.311 -11.275 3.773 1.00 0.00 H new ATOM 87 N LEU A 7 5.567 -4.452 5.613 1.00 0.00 N ATOM 88 CA LEU A 7 4.790 -3.800 6.656 1.00 0.00 C ATOM 89 C LEU A 7 3.294 -3.939 6.407 1.00 0.00 C ATOM 90 O LEU A 7 2.856 -4.144 5.274 1.00 0.00 O ATOM 91 CB LEU A 7 5.164 -2.319 6.740 1.00 0.00 C ATOM 92 CG LEU A 7 6.619 -2.030 7.119 1.00 0.00 C ATOM 93 CD1 LEU A 7 6.884 -0.536 7.087 1.00 0.00 C ATOM 94 CD2 LEU A 7 6.939 -2.594 8.495 1.00 0.00 C ATOM 0 H LEU A 7 5.353 -4.134 4.668 1.00 0.00 H new ATOM 0 HA LEU A 7 5.023 -4.291 7.601 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.958 -1.854 5.776 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.514 -1.838 7.471 1.00 0.00 H new ATOM 0 HG LEU A 7 7.267 -2.517 6.390 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.922 -0.345 7.358 1.00 0.00 H new ATOM 0 HD12 LEU A 7 6.695 -0.154 6.084 1.00 0.00 H new ATOM 0 HD13 LEU A 7 6.225 -0.034 7.796 1.00 0.00 H new ATOM 0 HD21 LEU A 7 7.978 -2.377 8.744 1.00 0.00 H new ATOM 0 HD22 LEU A 7 6.285 -2.136 9.237 1.00 0.00 H new ATOM 0 HD23 LEU A 7 6.784 -3.673 8.491 1.00 0.00 H new ATOM 106 N THR A 8 2.521 -3.834 7.475 1.00 0.00 N ATOM 107 CA THR A 8 1.072 -3.861 7.386 1.00 0.00 C ATOM 108 C THR A 8 0.499 -2.481 7.700 1.00 0.00 C ATOM 109 O THR A 8 0.775 -1.913 8.756 1.00 0.00 O ATOM 110 CB THR A 8 0.472 -4.891 8.360 1.00 0.00 C ATOM 111 OG1 THR A 8 1.098 -6.165 8.168 1.00 0.00 O ATOM 112 CG2 THR A 8 -1.033 -5.018 8.153 1.00 0.00 C ATOM 0 H THR A 8 2.879 -3.728 8.424 1.00 0.00 H new ATOM 0 HA THR A 8 0.808 -4.148 6.368 1.00 0.00 H new ATOM 0 HB THR A 8 0.653 -4.548 9.379 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.713 -6.816 8.792 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.436 -5.751 8.852 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.507 -4.052 8.327 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.234 -5.342 7.132 1.00 0.00 H new ATOM 120 N LEU A 9 -0.289 -1.947 6.783 1.00 0.00 N ATOM 121 CA LEU A 9 -0.883 -0.632 6.963 1.00 0.00 C ATOM 122 C LEU A 9 -2.404 -0.726 7.011 1.00 0.00 C ATOM 123 O LEU A 9 -3.009 -1.551 6.324 1.00 0.00 O ATOM 124 CB LEU A 9 -0.442 0.337 5.854 1.00 0.00 C ATOM 125 CG LEU A 9 -0.377 -0.233 4.433 1.00 0.00 C ATOM 126 CD1 LEU A 9 -0.524 0.885 3.418 1.00 0.00 C ATOM 127 CD2 LEU A 9 0.942 -0.960 4.202 1.00 0.00 C ATOM 0 H LEU A 9 -0.533 -2.404 5.904 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.529 -0.239 7.916 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.127 1.185 5.850 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.544 0.724 6.112 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.194 -0.944 4.313 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.477 0.471 2.411 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.483 1.382 3.561 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.282 1.606 3.552 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.966 -1.356 3.187 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.770 -0.264 4.340 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.035 -1.780 4.914 1.00 0.00 H new ATOM 139 N GLN A 10 -3.010 0.121 7.836 1.00 0.00 N ATOM 140 CA GLN A 10 -4.459 0.152 7.987 1.00 0.00 C ATOM 141 C GLN A 10 -5.084 1.038 6.917 1.00 0.00 C ATOM 142 O GLN A 10 -4.537 2.083 6.566 1.00 0.00 O ATOM 143 CB GLN A 10 -4.843 0.655 9.381 1.00 0.00 C ATOM 144 CG GLN A 10 -4.324 2.045 9.696 1.00 0.00 C ATOM 145 CD GLN A 10 -4.774 2.546 11.055 1.00 0.00 C ATOM 146 OE1 GLN A 10 -5.837 2.169 11.550 1.00 0.00 O ATOM 147 NE2 GLN A 10 -3.984 3.419 11.657 1.00 0.00 N ATOM 0 H GLN A 10 -2.515 0.800 8.414 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.839 -0.862 7.868 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.929 0.654 9.471 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -4.461 -0.043 10.126 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -3.235 2.038 9.659 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.665 2.738 8.927 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -3.111 3.707 11.215 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -4.248 3.805 12.564 1.00 0.00 H new ATOM 156 N VAL A 11 -6.220 0.615 6.393 1.00 0.00 N ATOM 157 CA VAL A 11 -6.872 1.336 5.315 1.00 0.00 C ATOM 158 C VAL A 11 -8.321 1.628 5.663 1.00 0.00 C ATOM 159 O VAL A 11 -9.124 0.712 5.831 1.00 0.00 O ATOM 160 CB VAL A 11 -6.834 0.532 4.001 1.00 0.00 C ATOM 161 CG1 VAL A 11 -7.278 1.394 2.826 1.00 0.00 C ATOM 162 CG2 VAL A 11 -5.448 -0.044 3.761 1.00 0.00 C ATOM 0 H VAL A 11 -6.711 -0.226 6.697 1.00 0.00 H new ATOM 0 HA VAL A 11 -6.328 2.271 5.180 1.00 0.00 H new ATOM 0 HB VAL A 11 -7.533 -0.300 4.091 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -7.243 0.805 1.909 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -8.297 1.742 2.995 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -6.612 2.252 2.732 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -5.445 -0.608 2.828 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -4.723 0.767 3.697 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -5.181 -0.705 4.585 1.00 0.00 H new ATOM 172 N GLU A 12 -8.646 2.901 5.790 1.00 0.00 N ATOM 173 CA GLU A 12 -10.015 3.310 6.041 1.00 0.00 C ATOM 174 C GLU A 12 -10.631 3.890 4.774 1.00 0.00 C ATOM 175 O GLU A 12 -9.987 4.660 4.060 1.00 0.00 O ATOM 176 CB GLU A 12 -10.065 4.349 7.164 1.00 0.00 C ATOM 177 CG GLU A 12 -9.523 3.850 8.495 1.00 0.00 C ATOM 178 CD GLU A 12 -10.316 2.689 9.056 1.00 0.00 C ATOM 179 OE1 GLU A 12 -11.508 2.550 8.710 1.00 0.00 O ATOM 180 OE2 GLU A 12 -9.753 1.912 9.855 1.00 0.00 O ATOM 0 H GLU A 12 -7.980 3.670 5.723 1.00 0.00 H new ATOM 0 HA GLU A 12 -10.586 2.433 6.347 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -9.496 5.227 6.858 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -11.097 4.670 7.302 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.484 3.546 8.367 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -9.529 4.669 9.214 1.00 0.00 H new ATOM 187 N GLY A 13 -11.862 3.500 4.484 1.00 0.00 N ATOM 188 CA GLY A 13 -12.567 4.070 3.353 1.00 0.00 C ATOM 189 C GLY A 13 -12.946 3.046 2.301 1.00 0.00 C ATOM 190 O GLY A 13 -13.901 3.251 1.555 1.00 0.00 O ATOM 0 H GLY A 13 -12.386 2.800 5.010 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -13.470 4.565 3.709 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -11.943 4.837 2.894 1.00 0.00 H new ATOM 194 N MET A 14 -12.217 1.939 2.233 1.00 0.00 N ATOM 195 CA MET A 14 -12.486 0.934 1.210 1.00 0.00 C ATOM 196 C MET A 14 -13.451 -0.127 1.718 1.00 0.00 C ATOM 197 O MET A 14 -13.353 -0.576 2.862 1.00 0.00 O ATOM 198 CB MET A 14 -11.200 0.269 0.711 1.00 0.00 C ATOM 199 CG MET A 14 -10.459 -0.548 1.757 1.00 0.00 C ATOM 200 SD MET A 14 -9.030 -1.402 1.063 1.00 0.00 S ATOM 201 CE MET A 14 -8.475 -2.349 2.476 1.00 0.00 C ATOM 0 H MET A 14 -11.446 1.715 2.863 1.00 0.00 H new ATOM 0 HA MET A 14 -12.947 1.457 0.372 1.00 0.00 H new ATOM 0 HB2 MET A 14 -11.445 -0.380 -0.130 1.00 0.00 H new ATOM 0 HB3 MET A 14 -10.531 1.042 0.333 1.00 0.00 H new ATOM 0 HG2 MET A 14 -10.132 0.108 2.564 1.00 0.00 H new ATOM 0 HG3 MET A 14 -11.140 -1.278 2.195 1.00 0.00 H new ATOM 0 HE1 MET A 14 -7.385 -2.353 2.506 1.00 0.00 H new ATOM 0 HE2 MET A 14 -8.862 -1.899 3.390 1.00 0.00 H new ATOM 0 HE3 MET A 14 -8.839 -3.373 2.394 1.00 0.00 H new ATOM 211 N SER A 15 -14.387 -0.514 0.867 1.00 0.00 N ATOM 212 CA SER A 15 -15.361 -1.536 1.219 1.00 0.00 C ATOM 213 C SER A 15 -15.775 -2.363 0.001 1.00 0.00 C ATOM 214 O SER A 15 -16.566 -3.298 0.114 1.00 0.00 O ATOM 215 CB SER A 15 -16.583 -0.877 1.860 1.00 0.00 C ATOM 216 OG SER A 15 -17.015 0.240 1.098 1.00 0.00 O ATOM 0 H SER A 15 -14.494 -0.136 -0.074 1.00 0.00 H new ATOM 0 HA SER A 15 -14.900 -2.219 1.932 1.00 0.00 H new ATOM 0 HB2 SER A 15 -17.392 -1.603 1.940 1.00 0.00 H new ATOM 0 HB3 SER A 15 -16.339 -0.558 2.874 1.00 0.00 H new ATOM 0 HG SER A 15 -17.798 0.645 1.526 1.00 0.00 H new ATOM 222 N CYS A 16 -15.228 -2.033 -1.163 1.00 0.00 N ATOM 223 CA CYS A 16 -15.626 -2.696 -2.395 1.00 0.00 C ATOM 224 C CYS A 16 -14.428 -3.313 -3.116 1.00 0.00 C ATOM 225 O CYS A 16 -13.276 -3.063 -2.755 1.00 0.00 O ATOM 226 CB CYS A 16 -16.351 -1.705 -3.310 1.00 0.00 C ATOM 227 SG CYS A 16 -17.814 -0.946 -2.561 1.00 0.00 S ATOM 0 H CYS A 16 -14.513 -1.315 -1.278 1.00 0.00 H new ATOM 0 HA CYS A 16 -16.305 -3.509 -2.137 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -15.655 -0.918 -3.601 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -16.649 -2.220 -4.223 1.00 0.00 H new ATOM 0 HG CYS A 16 -18.358 -0.123 -3.408 1.00 0.00 H new ATOM 233 N GLY A 17 -14.711 -4.118 -4.138 1.00 0.00 N ATOM 234 CA GLY A 17 -13.663 -4.783 -4.889 1.00 0.00 C ATOM 235 C GLY A 17 -12.806 -3.815 -5.676 1.00 0.00 C ATOM 236 O GLY A 17 -11.586 -3.968 -5.739 1.00 0.00 O ATOM 0 H GLY A 17 -15.657 -4.322 -4.460 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -13.031 -5.346 -4.203 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -14.112 -5.503 -5.573 1.00 0.00 H new ATOM 240 N HIS A 18 -13.445 -2.813 -6.275 1.00 0.00 N ATOM 241 CA HIS A 18 -12.729 -1.772 -7.007 1.00 0.00 C ATOM 242 C HIS A 18 -11.737 -1.056 -6.103 1.00 0.00 C ATOM 243 O HIS A 18 -10.673 -0.631 -6.552 1.00 0.00 O ATOM 244 CB HIS A 18 -13.705 -0.761 -7.614 1.00 0.00 C ATOM 245 CG HIS A 18 -14.156 -1.116 -8.996 1.00 0.00 C ATOM 246 ND1 HIS A 18 -13.659 -0.502 -10.123 1.00 0.00 N ATOM 247 CD2 HIS A 18 -15.070 -2.013 -9.434 1.00 0.00 C ATOM 248 CE1 HIS A 18 -14.243 -1.005 -11.191 1.00 0.00 C ATOM 249 NE2 HIS A 18 -15.104 -1.926 -10.802 1.00 0.00 N ATOM 0 H HIS A 18 -14.459 -2.700 -6.268 1.00 0.00 H new ATOM 0 HA HIS A 18 -12.179 -2.255 -7.815 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -14.578 -0.678 -6.966 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -13.231 0.220 -7.637 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -15.663 -2.675 -8.820 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -14.050 -0.713 -12.213 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -15.697 -2.482 -11.418 1.00 0.00 H new ATOM 258 N CYS A 19 -12.087 -0.942 -4.827 1.00 0.00 N ATOM 259 CA CYS A 19 -11.219 -0.314 -3.846 1.00 0.00 C ATOM 260 C CYS A 19 -9.883 -1.047 -3.770 1.00 0.00 C ATOM 261 O CYS A 19 -8.821 -0.422 -3.797 1.00 0.00 O ATOM 262 CB CYS A 19 -11.883 -0.316 -2.471 1.00 0.00 C ATOM 263 SG CYS A 19 -13.533 0.422 -2.433 1.00 0.00 S ATOM 0 H CYS A 19 -12.972 -1.280 -4.449 1.00 0.00 H new ATOM 0 HA CYS A 19 -11.042 0.716 -4.156 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -11.951 -1.344 -2.116 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -11.242 0.221 -1.772 1.00 0.00 H new ATOM 0 HG CYS A 19 -13.490 1.548 -1.785 1.00 0.00 H new ATOM 269 N VAL A 20 -9.955 -2.375 -3.694 1.00 0.00 N ATOM 270 CA VAL A 20 -8.767 -3.219 -3.624 1.00 0.00 C ATOM 271 C VAL A 20 -7.827 -2.939 -4.789 1.00 0.00 C ATOM 272 O VAL A 20 -6.655 -2.624 -4.590 1.00 0.00 O ATOM 273 CB VAL A 20 -9.144 -4.716 -3.640 1.00 0.00 C ATOM 274 CG1 VAL A 20 -7.906 -5.594 -3.509 1.00 0.00 C ATOM 275 CG2 VAL A 20 -10.144 -5.026 -2.540 1.00 0.00 C ATOM 0 H VAL A 20 -10.834 -2.892 -3.679 1.00 0.00 H new ATOM 0 HA VAL A 20 -8.264 -2.983 -2.686 1.00 0.00 H new ATOM 0 HB VAL A 20 -9.610 -4.937 -4.600 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -8.201 -6.643 -3.523 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.230 -5.396 -4.341 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -7.400 -5.372 -2.569 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -10.398 -6.086 -2.567 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -9.707 -4.782 -1.572 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -11.046 -4.433 -2.691 1.00 0.00 H new ATOM 285 N ASN A 21 -8.356 -3.031 -6.002 1.00 0.00 N ATOM 286 CA ASN A 21 -7.557 -2.839 -7.209 1.00 0.00 C ATOM 287 C ASN A 21 -6.967 -1.435 -7.260 1.00 0.00 C ATOM 288 O ASN A 21 -5.826 -1.243 -7.687 1.00 0.00 O ATOM 289 CB ASN A 21 -8.400 -3.096 -8.461 1.00 0.00 C ATOM 290 CG ASN A 21 -8.876 -4.532 -8.547 1.00 0.00 C ATOM 291 OD1 ASN A 21 -9.926 -4.884 -8.010 1.00 0.00 O ATOM 292 ND2 ASN A 21 -8.120 -5.366 -9.239 1.00 0.00 N ATOM 0 H ASN A 21 -9.339 -3.238 -6.178 1.00 0.00 H new ATOM 0 HA ASN A 21 -6.737 -3.557 -7.181 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -9.262 -2.429 -8.459 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.813 -2.856 -9.348 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -8.400 -6.341 -9.343 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -7.256 -5.035 -9.669 1.00 0.00 H new ATOM 299 N ALA A 22 -7.745 -0.460 -6.803 1.00 0.00 N ATOM 300 CA ALA A 22 -7.310 0.929 -6.799 1.00 0.00 C ATOM 301 C ALA A 22 -6.115 1.140 -5.876 1.00 0.00 C ATOM 302 O ALA A 22 -5.125 1.755 -6.268 1.00 0.00 O ATOM 303 CB ALA A 22 -8.459 1.838 -6.397 1.00 0.00 C ATOM 0 H ALA A 22 -8.683 -0.608 -6.430 1.00 0.00 H new ATOM 0 HA ALA A 22 -6.993 1.183 -7.811 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.121 2.874 -6.398 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -9.279 1.723 -7.106 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.803 1.570 -5.398 1.00 0.00 H new ATOM 309 N ILE A 23 -6.196 0.623 -4.656 1.00 0.00 N ATOM 310 CA ILE A 23 -5.119 0.810 -3.690 1.00 0.00 C ATOM 311 C ILE A 23 -3.946 -0.130 -3.979 1.00 0.00 C ATOM 312 O ILE A 23 -2.784 0.244 -3.801 1.00 0.00 O ATOM 313 CB ILE A 23 -5.606 0.635 -2.230 1.00 0.00 C ATOM 314 CG1 ILE A 23 -4.434 0.783 -1.258 1.00 0.00 C ATOM 315 CG2 ILE A 23 -6.299 -0.707 -2.037 1.00 0.00 C ATOM 316 CD1 ILE A 23 -4.832 0.668 0.196 1.00 0.00 C ATOM 0 H ILE A 23 -6.987 0.077 -4.314 1.00 0.00 H new ATOM 0 HA ILE A 23 -4.775 1.838 -3.800 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.335 1.418 -2.020 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -3.688 0.020 -1.483 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -3.959 1.751 -1.420 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -6.629 -0.800 -1.003 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -7.161 -0.770 -2.701 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -5.603 -1.513 -2.270 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -3.949 0.783 0.825 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -5.554 1.447 0.438 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -5.280 -0.310 0.374 1.00 0.00 H new ATOM 328 N GLU A 24 -4.250 -1.337 -4.452 1.00 0.00 N ATOM 329 CA GLU A 24 -3.217 -2.297 -4.825 1.00 0.00 C ATOM 330 C GLU A 24 -2.278 -1.682 -5.855 1.00 0.00 C ATOM 331 O GLU A 24 -1.058 -1.697 -5.687 1.00 0.00 O ATOM 332 CB GLU A 24 -3.851 -3.579 -5.377 1.00 0.00 C ATOM 333 CG GLU A 24 -2.848 -4.583 -5.919 1.00 0.00 C ATOM 334 CD GLU A 24 -3.516 -5.776 -6.572 1.00 0.00 C ATOM 335 OE1 GLU A 24 -4.144 -5.603 -7.639 1.00 0.00 O ATOM 336 OE2 GLU A 24 -3.413 -6.897 -6.034 1.00 0.00 O ATOM 0 H GLU A 24 -5.204 -1.672 -4.586 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.641 -2.554 -3.936 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.433 -4.053 -4.587 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.549 -3.314 -6.171 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.202 -4.090 -6.645 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -2.209 -4.928 -5.106 1.00 0.00 H new ATOM 343 N SER A 25 -2.851 -1.114 -6.909 1.00 0.00 N ATOM 344 CA SER A 25 -2.046 -0.448 -7.916 1.00 0.00 C ATOM 345 C SER A 25 -1.500 0.869 -7.396 1.00 0.00 C ATOM 346 O SER A 25 -0.434 1.291 -7.809 1.00 0.00 O ATOM 347 CB SER A 25 -2.821 -0.207 -9.201 1.00 0.00 C ATOM 348 OG SER A 25 -4.072 0.408 -8.937 1.00 0.00 O ATOM 0 H SER A 25 -3.856 -1.102 -7.085 1.00 0.00 H new ATOM 0 HA SER A 25 -1.215 -1.117 -8.141 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.236 0.425 -9.869 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.980 -1.154 -9.716 1.00 0.00 H new ATOM 0 HG SER A 25 -4.708 -0.267 -8.621 1.00 0.00 H new ATOM 354 N SER A 26 -2.227 1.520 -6.492 1.00 0.00 N ATOM 355 CA SER A 26 -1.752 2.762 -5.896 1.00 0.00 C ATOM 356 C SER A 26 -0.363 2.550 -5.302 1.00 0.00 C ATOM 357 O SER A 26 0.475 3.448 -5.313 1.00 0.00 O ATOM 358 CB SER A 26 -2.725 3.250 -4.819 1.00 0.00 C ATOM 359 OG SER A 26 -2.335 4.510 -4.304 1.00 0.00 O ATOM 0 H SER A 26 -3.140 1.210 -6.159 1.00 0.00 H new ATOM 0 HA SER A 26 -1.694 3.525 -6.672 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.729 3.321 -5.238 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.769 2.522 -4.009 1.00 0.00 H new ATOM 0 HG SER A 26 -1.740 4.380 -3.536 1.00 0.00 H new ATOM 365 N VAL A 27 -0.136 1.350 -4.783 1.00 0.00 N ATOM 366 CA VAL A 27 1.178 0.964 -4.302 1.00 0.00 C ATOM 367 C VAL A 27 2.063 0.471 -5.458 1.00 0.00 C ATOM 368 O VAL A 27 3.181 0.944 -5.638 1.00 0.00 O ATOM 369 CB VAL A 27 1.072 -0.134 -3.224 1.00 0.00 C ATOM 370 CG1 VAL A 27 2.421 -0.386 -2.570 1.00 0.00 C ATOM 371 CG2 VAL A 27 0.033 0.238 -2.178 1.00 0.00 C ATOM 0 H VAL A 27 -0.849 0.627 -4.686 1.00 0.00 H new ATOM 0 HA VAL A 27 1.637 1.848 -3.859 1.00 0.00 H new ATOM 0 HB VAL A 27 0.754 -1.055 -3.712 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.319 -1.164 -1.814 1.00 0.00 H new ATOM 0 HG12 VAL A 27 3.138 -0.706 -3.326 1.00 0.00 H new ATOM 0 HG13 VAL A 27 2.775 0.532 -2.101 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.026 -0.550 -1.427 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.318 1.175 -1.699 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -0.939 0.356 -2.657 1.00 0.00 H new ATOM 381 N LYS A 28 1.541 -0.467 -6.252 1.00 0.00 N ATOM 382 CA LYS A 28 2.317 -1.125 -7.314 1.00 0.00 C ATOM 383 C LYS A 28 2.761 -0.157 -8.420 1.00 0.00 C ATOM 384 O LYS A 28 3.815 -0.351 -9.033 1.00 0.00 O ATOM 385 CB LYS A 28 1.506 -2.288 -7.906 1.00 0.00 C ATOM 386 CG LYS A 28 2.150 -2.963 -9.116 1.00 0.00 C ATOM 387 CD LYS A 28 3.550 -3.495 -8.816 1.00 0.00 C ATOM 388 CE LYS A 28 3.536 -4.604 -7.775 1.00 0.00 C ATOM 389 NZ LYS A 28 4.892 -5.187 -7.581 1.00 0.00 N ATOM 0 H LYS A 28 0.577 -0.792 -6.181 1.00 0.00 H new ATOM 0 HA LYS A 28 3.230 -1.507 -6.857 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.350 -3.037 -7.129 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.522 -1.918 -8.194 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.516 -3.785 -9.449 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.205 -2.250 -9.939 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.999 -3.869 -9.736 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.179 -2.677 -8.464 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.169 -4.210 -6.827 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.843 -5.386 -8.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.832 -5.995 -6.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.266 -5.508 -8.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.526 -4.466 -7.182 1.00 0.00 H new ATOM 403 N GLU A 29 1.966 0.876 -8.672 1.00 0.00 N ATOM 404 CA GLU A 29 2.308 1.893 -9.668 1.00 0.00 C ATOM 405 C GLU A 29 3.629 2.561 -9.326 1.00 0.00 C ATOM 406 O GLU A 29 4.368 3.001 -10.208 1.00 0.00 O ATOM 407 CB GLU A 29 1.213 2.955 -9.751 1.00 0.00 C ATOM 408 CG GLU A 29 0.060 2.568 -10.659 1.00 0.00 C ATOM 409 CD GLU A 29 0.408 2.678 -12.131 1.00 0.00 C ATOM 410 OE1 GLU A 29 1.143 3.616 -12.505 1.00 0.00 O ATOM 411 OE2 GLU A 29 -0.059 1.834 -12.926 1.00 0.00 O ATOM 0 H GLU A 29 1.076 1.035 -8.200 1.00 0.00 H new ATOM 0 HA GLU A 29 2.400 1.394 -10.633 1.00 0.00 H new ATOM 0 HB2 GLU A 29 0.828 3.147 -8.750 1.00 0.00 H new ATOM 0 HB3 GLU A 29 1.649 3.888 -10.109 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -0.243 1.545 -10.438 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -0.796 3.208 -10.444 1.00 0.00 H new ATOM 418 N LEU A 30 3.915 2.625 -8.038 1.00 0.00 N ATOM 419 CA LEU A 30 5.134 3.262 -7.553 1.00 0.00 C ATOM 420 C LEU A 30 6.345 2.355 -7.757 1.00 0.00 C ATOM 421 O LEU A 30 6.221 1.128 -7.778 1.00 0.00 O ATOM 422 CB LEU A 30 5.000 3.630 -6.073 1.00 0.00 C ATOM 423 CG LEU A 30 3.786 4.493 -5.723 1.00 0.00 C ATOM 424 CD1 LEU A 30 3.837 4.912 -4.262 1.00 0.00 C ATOM 425 CD2 LEU A 30 3.710 5.712 -6.633 1.00 0.00 C ATOM 0 H LEU A 30 3.319 2.243 -7.304 1.00 0.00 H new ATOM 0 HA LEU A 30 5.284 4.174 -8.131 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.952 2.711 -5.489 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.902 4.158 -5.763 1.00 0.00 H new ATOM 0 HG LEU A 30 2.885 3.900 -5.879 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.967 5.525 -4.029 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.836 4.025 -3.629 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.745 5.487 -4.080 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.839 6.311 -6.366 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.613 6.311 -6.515 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.623 5.387 -7.670 1.00 0.00 H new ATOM 437 N ASN A 31 7.513 2.964 -7.915 1.00 0.00 N ATOM 438 CA ASN A 31 8.740 2.238 -8.140 1.00 0.00 C ATOM 439 C ASN A 31 9.393 1.842 -6.825 1.00 0.00 C ATOM 440 O ASN A 31 9.611 2.683 -5.952 1.00 0.00 O ATOM 441 CB ASN A 31 9.688 3.110 -8.949 1.00 0.00 C ATOM 442 CG ASN A 31 9.382 3.095 -10.434 1.00 0.00 C ATOM 443 OD1 ASN A 31 8.867 1.974 -10.925 1.00 0.00 O flip ATOM 444 ND2 ASN A 31 9.612 4.080 -11.137 1.00 0.00 N flip ATOM 0 H ASN A 31 7.628 3.977 -7.889 1.00 0.00 H new ATOM 0 HA ASN A 31 8.513 1.323 -8.688 1.00 0.00 H new ATOM 0 HB2 ASN A 31 9.633 4.135 -8.582 1.00 0.00 H new ATOM 0 HB3 ASN A 31 10.711 2.769 -8.791 1.00 0.00 H new ATOM 0 HD21 ASN A 31 10.008 4.923 -10.720 1.00 0.00 H new ATOM 0 HD22 ASN A 31 9.406 4.053 -12.136 1.00 0.00 H new ATOM 451 N GLY A 32 9.705 0.562 -6.694 1.00 0.00 N ATOM 452 CA GLY A 32 10.300 0.059 -5.476 1.00 0.00 C ATOM 453 C GLY A 32 9.316 -0.771 -4.686 1.00 0.00 C ATOM 454 O GLY A 32 9.550 -1.093 -3.525 1.00 0.00 O ATOM 0 H GLY A 32 9.555 -0.142 -7.417 1.00 0.00 H new ATOM 0 HA2 GLY A 32 11.175 -0.544 -5.718 1.00 0.00 H new ATOM 0 HA3 GLY A 32 10.647 0.894 -4.867 1.00 0.00 H new ATOM 458 N VAL A 33 8.202 -1.111 -5.313 1.00 0.00 N ATOM 459 CA VAL A 33 7.176 -1.899 -4.658 1.00 0.00 C ATOM 460 C VAL A 33 7.158 -3.325 -5.180 1.00 0.00 C ATOM 461 O VAL A 33 6.840 -3.576 -6.344 1.00 0.00 O ATOM 462 CB VAL A 33 5.786 -1.264 -4.825 1.00 0.00 C ATOM 463 CG1 VAL A 33 4.695 -2.216 -4.355 1.00 0.00 C ATOM 464 CG2 VAL A 33 5.725 0.039 -4.054 1.00 0.00 C ATOM 0 H VAL A 33 7.987 -0.852 -6.276 1.00 0.00 H new ATOM 0 HA VAL A 33 7.421 -1.920 -3.596 1.00 0.00 H new ATOM 0 HB VAL A 33 5.618 -1.060 -5.882 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.721 -1.744 -4.483 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.734 -3.133 -4.943 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.848 -2.453 -3.302 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.739 0.487 -4.174 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.909 -0.155 -2.997 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.483 0.723 -4.435 1.00 0.00 H new ATOM 474 N GLU A 34 7.480 -4.252 -4.301 1.00 0.00 N ATOM 475 CA GLU A 34 7.547 -5.656 -4.660 1.00 0.00 C ATOM 476 C GLU A 34 6.181 -6.318 -4.499 1.00 0.00 C ATOM 477 O GLU A 34 5.559 -6.726 -5.479 1.00 0.00 O ATOM 478 CB GLU A 34 8.601 -6.368 -3.806 1.00 0.00 C ATOM 479 CG GLU A 34 8.688 -7.867 -4.047 1.00 0.00 C ATOM 480 CD GLU A 34 8.936 -8.221 -5.500 1.00 0.00 C ATOM 481 OE1 GLU A 34 10.098 -8.143 -5.947 1.00 0.00 O ATOM 482 OE2 GLU A 34 7.969 -8.579 -6.208 1.00 0.00 O ATOM 0 H GLU A 34 7.701 -4.057 -3.325 1.00 0.00 H new ATOM 0 HA GLU A 34 7.838 -5.736 -5.707 1.00 0.00 H new ATOM 0 HB2 GLU A 34 9.576 -5.922 -4.005 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.379 -6.193 -2.753 1.00 0.00 H new ATOM 0 HG2 GLU A 34 9.490 -8.281 -3.436 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.761 -8.337 -3.718 1.00 0.00 H new ATOM 489 N GLN A 35 5.699 -6.402 -3.269 1.00 0.00 N ATOM 490 CA GLN A 35 4.440 -7.080 -3.006 1.00 0.00 C ATOM 491 C GLN A 35 3.449 -6.148 -2.333 1.00 0.00 C ATOM 492 O GLN A 35 3.824 -5.330 -1.496 1.00 0.00 O ATOM 493 CB GLN A 35 4.663 -8.320 -2.138 1.00 0.00 C ATOM 494 CG GLN A 35 5.639 -9.313 -2.745 1.00 0.00 C ATOM 495 CD GLN A 35 5.733 -10.602 -1.959 1.00 0.00 C ATOM 496 OE1 GLN A 35 5.535 -10.624 -0.747 1.00 0.00 O ATOM 497 NE2 GLN A 35 6.040 -11.687 -2.650 1.00 0.00 N ATOM 0 H GLN A 35 6.156 -6.013 -2.444 1.00 0.00 H new ATOM 0 HA GLN A 35 4.026 -7.392 -3.965 1.00 0.00 H new ATOM 0 HB2 GLN A 35 5.033 -8.009 -1.161 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.707 -8.816 -1.973 1.00 0.00 H new ATOM 0 HG2 GLN A 35 5.332 -9.538 -3.767 1.00 0.00 H new ATOM 0 HG3 GLN A 35 6.627 -8.855 -2.802 1.00 0.00 H new ATOM 0 HE21 GLN A 35 6.196 -11.624 -3.656 1.00 0.00 H new ATOM 0 HE22 GLN A 35 6.120 -12.587 -2.177 1.00 0.00 H new ATOM 506 N VAL A 36 2.192 -6.275 -2.715 1.00 0.00 N ATOM 507 CA VAL A 36 1.120 -5.484 -2.132 1.00 0.00 C ATOM 508 C VAL A 36 -0.164 -6.311 -2.058 1.00 0.00 C ATOM 509 O VAL A 36 -0.837 -6.545 -3.060 1.00 0.00 O ATOM 510 CB VAL A 36 0.884 -4.167 -2.920 1.00 0.00 C ATOM 511 CG1 VAL A 36 0.761 -4.423 -4.417 1.00 0.00 C ATOM 512 CG2 VAL A 36 -0.345 -3.436 -2.398 1.00 0.00 C ATOM 0 H VAL A 36 1.884 -6.927 -3.436 1.00 0.00 H new ATOM 0 HA VAL A 36 1.419 -5.206 -1.121 1.00 0.00 H new ATOM 0 HB VAL A 36 1.756 -3.532 -2.764 1.00 0.00 H new ATOM 0 HG11 VAL A 36 0.596 -3.478 -4.935 1.00 0.00 H new ATOM 0 HG12 VAL A 36 1.678 -4.883 -4.784 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -0.080 -5.091 -4.604 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -0.490 -2.517 -2.965 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -1.222 -4.073 -2.510 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -0.204 -3.194 -1.345 1.00 0.00 H new ATOM 522 N LYS A 37 -0.477 -6.790 -0.868 1.00 0.00 N ATOM 523 CA LYS A 37 -1.647 -7.629 -0.676 1.00 0.00 C ATOM 524 C LYS A 37 -2.723 -6.881 0.098 1.00 0.00 C ATOM 525 O LYS A 37 -2.648 -6.743 1.321 1.00 0.00 O ATOM 526 CB LYS A 37 -1.261 -8.922 0.044 1.00 0.00 C ATOM 527 CG LYS A 37 -0.278 -9.777 -0.742 1.00 0.00 C ATOM 528 CD LYS A 37 0.194 -10.978 0.058 1.00 0.00 C ATOM 529 CE LYS A 37 0.927 -10.550 1.319 1.00 0.00 C ATOM 530 NZ LYS A 37 1.467 -11.707 2.084 1.00 0.00 N ATOM 0 H LYS A 37 0.062 -6.613 -0.020 1.00 0.00 H new ATOM 0 HA LYS A 37 -2.052 -7.887 -1.654 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -0.824 -8.675 1.012 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.162 -9.503 0.240 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -0.750 -10.118 -1.664 1.00 0.00 H new ATOM 0 HG3 LYS A 37 0.582 -9.171 -1.029 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -0.662 -11.598 0.325 1.00 0.00 H new ATOM 0 HD3 LYS A 37 0.852 -11.591 -0.557 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.745 -9.882 1.051 1.00 0.00 H new ATOM 0 HE3 LYS A 37 0.248 -9.983 1.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 2.015 -11.360 2.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 0.680 -12.297 2.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 2.084 -12.274 1.467 1.00 0.00 H new ATOM 544 N VAL A 38 -3.705 -6.371 -0.631 1.00 0.00 N ATOM 545 CA VAL A 38 -4.805 -5.635 -0.031 1.00 0.00 C ATOM 546 C VAL A 38 -5.865 -6.584 0.507 1.00 0.00 C ATOM 547 O VAL A 38 -6.501 -7.312 -0.255 1.00 0.00 O ATOM 548 CB VAL A 38 -5.461 -4.681 -1.048 1.00 0.00 C ATOM 549 CG1 VAL A 38 -6.583 -3.881 -0.400 1.00 0.00 C ATOM 550 CG2 VAL A 38 -4.420 -3.756 -1.657 1.00 0.00 C ATOM 0 H VAL A 38 -3.761 -6.455 -1.646 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.388 -5.051 0.790 1.00 0.00 H new ATOM 0 HB VAL A 38 -5.897 -5.281 -1.847 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -7.029 -3.216 -1.139 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -7.343 -4.563 -0.020 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -6.181 -3.291 0.423 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -4.900 -3.089 -2.373 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -3.952 -3.166 -0.869 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -3.660 -4.349 -2.166 1.00 0.00 H new ATOM 560 N GLN A 39 -6.053 -6.577 1.814 1.00 0.00 N ATOM 561 CA GLN A 39 -7.074 -7.400 2.426 1.00 0.00 C ATOM 562 C GLN A 39 -8.341 -6.595 2.643 1.00 0.00 C ATOM 563 O GLN A 39 -8.459 -5.849 3.615 1.00 0.00 O ATOM 564 CB GLN A 39 -6.589 -7.989 3.753 1.00 0.00 C ATOM 565 CG GLN A 39 -5.491 -9.033 3.602 1.00 0.00 C ATOM 566 CD GLN A 39 -5.961 -10.295 2.896 1.00 0.00 C ATOM 567 OE1 GLN A 39 -6.835 -10.257 2.029 1.00 0.00 O ATOM 568 NE2 GLN A 39 -5.403 -11.429 3.281 1.00 0.00 N ATOM 0 H GLN A 39 -5.513 -6.011 2.469 1.00 0.00 H new ATOM 0 HA GLN A 39 -7.290 -8.226 1.748 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -6.223 -7.180 4.386 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -7.436 -8.440 4.270 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -4.660 -8.600 3.045 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -5.110 -9.296 4.589 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -4.682 -11.423 4.002 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -5.694 -12.310 2.857 1.00 0.00 H new ATOM 577 N LEU A 40 -9.283 -6.747 1.727 1.00 0.00 N ATOM 578 CA LEU A 40 -10.543 -6.024 1.794 1.00 0.00 C ATOM 579 C LEU A 40 -11.313 -6.443 3.041 1.00 0.00 C ATOM 580 O LEU A 40 -11.905 -5.611 3.726 1.00 0.00 O ATOM 581 CB LEU A 40 -11.367 -6.295 0.525 1.00 0.00 C ATOM 582 CG LEU A 40 -12.534 -5.331 0.248 1.00 0.00 C ATOM 583 CD1 LEU A 40 -13.739 -5.647 1.123 1.00 0.00 C ATOM 584 CD2 LEU A 40 -12.088 -3.891 0.458 1.00 0.00 C ATOM 0 H LEU A 40 -9.198 -7.369 0.923 1.00 0.00 H new ATOM 0 HA LEU A 40 -10.346 -4.954 1.854 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -10.693 -6.271 -0.331 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -11.767 -7.307 0.587 1.00 0.00 H new ATOM 0 HG LEU A 40 -12.836 -5.461 -0.791 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -14.544 -4.947 0.900 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -14.077 -6.664 0.923 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -13.460 -5.557 2.173 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -12.923 -3.219 0.259 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -11.754 -3.760 1.487 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -11.267 -3.662 -0.222 1.00 0.00 H new ATOM 596 N ALA A 41 -11.267 -7.736 3.346 1.00 0.00 N ATOM 597 CA ALA A 41 -12.011 -8.283 4.471 1.00 0.00 C ATOM 598 C ALA A 41 -11.505 -7.735 5.802 1.00 0.00 C ATOM 599 O ALA A 41 -12.272 -7.598 6.755 1.00 0.00 O ATOM 600 CB ALA A 41 -11.934 -9.801 4.463 1.00 0.00 C ATOM 0 H ALA A 41 -10.721 -8.424 2.828 1.00 0.00 H new ATOM 0 HA ALA A 41 -13.051 -7.976 4.361 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -12.494 -10.198 5.309 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -12.360 -10.182 3.535 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -10.892 -10.113 4.539 1.00 0.00 H new ATOM 606 N GLU A 42 -10.220 -7.413 5.862 1.00 0.00 N ATOM 607 CA GLU A 42 -9.614 -6.948 7.102 1.00 0.00 C ATOM 608 C GLU A 42 -9.530 -5.426 7.152 1.00 0.00 C ATOM 609 O GLU A 42 -9.520 -4.838 8.232 1.00 0.00 O ATOM 610 CB GLU A 42 -8.218 -7.549 7.269 1.00 0.00 C ATOM 611 CG GLU A 42 -8.217 -9.064 7.370 1.00 0.00 C ATOM 612 CD GLU A 42 -6.825 -9.638 7.527 1.00 0.00 C ATOM 613 OE1 GLU A 42 -6.112 -9.230 8.470 1.00 0.00 O ATOM 614 OE2 GLU A 42 -6.440 -10.499 6.711 1.00 0.00 O ATOM 0 H GLU A 42 -9.579 -7.465 5.070 1.00 0.00 H new ATOM 0 HA GLU A 42 -10.252 -7.278 7.922 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -7.599 -7.249 6.424 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -7.757 -7.133 8.165 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -8.829 -9.368 8.219 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -8.680 -9.484 6.477 1.00 0.00 H new ATOM 621 N GLY A 43 -9.463 -4.795 5.985 1.00 0.00 N ATOM 622 CA GLY A 43 -9.328 -3.353 5.934 1.00 0.00 C ATOM 623 C GLY A 43 -7.885 -2.926 6.089 1.00 0.00 C ATOM 624 O GLY A 43 -7.595 -1.788 6.455 1.00 0.00 O ATOM 0 H GLY A 43 -9.500 -5.256 5.076 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.718 -2.983 4.986 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -9.929 -2.902 6.724 1.00 0.00 H new ATOM 628 N THR A 44 -6.978 -3.847 5.811 1.00 0.00 N ATOM 629 CA THR A 44 -5.557 -3.590 5.936 1.00 0.00 C ATOM 630 C THR A 44 -4.814 -4.095 4.705 1.00 0.00 C ATOM 631 O THR A 44 -5.344 -4.895 3.934 1.00 0.00 O ATOM 632 CB THR A 44 -4.979 -4.268 7.197 1.00 0.00 C ATOM 633 OG1 THR A 44 -5.337 -5.656 7.214 1.00 0.00 O ATOM 634 CG2 THR A 44 -5.491 -3.602 8.462 1.00 0.00 C ATOM 0 H THR A 44 -7.206 -4.789 5.494 1.00 0.00 H new ATOM 0 HA THR A 44 -5.422 -2.512 6.024 1.00 0.00 H new ATOM 0 HB THR A 44 -3.894 -4.166 7.165 1.00 0.00 H new ATOM 0 HG1 THR A 44 -4.966 -6.080 8.016 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.067 -4.101 9.333 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.196 -2.553 8.466 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.578 -3.674 8.496 1.00 0.00 H new ATOM 642 N VAL A 45 -3.600 -3.609 4.511 1.00 0.00 N ATOM 643 CA VAL A 45 -2.784 -4.027 3.387 1.00 0.00 C ATOM 644 C VAL A 45 -1.386 -4.401 3.858 1.00 0.00 C ATOM 645 O VAL A 45 -0.769 -3.667 4.630 1.00 0.00 O ATOM 646 CB VAL A 45 -2.677 -2.910 2.323 1.00 0.00 C ATOM 647 CG1 VAL A 45 -1.832 -3.358 1.143 1.00 0.00 C ATOM 648 CG2 VAL A 45 -4.054 -2.482 1.846 1.00 0.00 C ATOM 0 H VAL A 45 -3.157 -2.922 5.121 1.00 0.00 H new ATOM 0 HA VAL A 45 -3.267 -4.895 2.937 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.189 -2.055 2.791 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -1.774 -2.553 0.411 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -0.829 -3.608 1.488 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -2.286 -4.235 0.682 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -3.952 -1.696 1.098 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -4.568 -3.336 1.406 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -4.631 -2.106 2.691 1.00 0.00 H new ATOM 658 N GLU A 46 -0.900 -5.551 3.418 1.00 0.00 N ATOM 659 CA GLU A 46 0.468 -5.945 3.705 1.00 0.00 C ATOM 660 C GLU A 46 1.331 -5.674 2.479 1.00 0.00 C ATOM 661 O GLU A 46 1.099 -6.238 1.407 1.00 0.00 O ATOM 662 CB GLU A 46 0.552 -7.421 4.091 1.00 0.00 C ATOM 663 CG GLU A 46 1.926 -7.828 4.597 1.00 0.00 C ATOM 664 CD GLU A 46 2.064 -9.322 4.773 1.00 0.00 C ATOM 665 OE1 GLU A 46 1.734 -9.837 5.860 1.00 0.00 O ATOM 666 OE2 GLU A 46 2.506 -9.992 3.823 1.00 0.00 O ATOM 0 H GLU A 46 -1.430 -6.224 2.864 1.00 0.00 H new ATOM 0 HA GLU A 46 0.830 -5.361 4.551 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -0.189 -7.631 4.862 1.00 0.00 H new ATOM 0 HB3 GLU A 46 0.294 -8.032 3.226 1.00 0.00 H new ATOM 0 HG2 GLU A 46 2.685 -7.477 3.897 1.00 0.00 H new ATOM 0 HG3 GLU A 46 2.118 -7.335 5.550 1.00 0.00 H new ATOM 673 N VAL A 47 2.313 -4.801 2.635 1.00 0.00 N ATOM 674 CA VAL A 47 3.138 -4.379 1.516 1.00 0.00 C ATOM 675 C VAL A 47 4.610 -4.666 1.780 1.00 0.00 C ATOM 676 O VAL A 47 5.124 -4.383 2.861 1.00 0.00 O ATOM 677 CB VAL A 47 2.966 -2.872 1.221 1.00 0.00 C ATOM 678 CG1 VAL A 47 3.807 -2.451 0.029 1.00 0.00 C ATOM 679 CG2 VAL A 47 1.508 -2.531 0.979 1.00 0.00 C ATOM 0 H VAL A 47 2.558 -4.371 3.527 1.00 0.00 H new ATOM 0 HA VAL A 47 2.807 -4.951 0.649 1.00 0.00 H new ATOM 0 HB VAL A 47 3.310 -2.322 2.097 1.00 0.00 H new ATOM 0 HG11 VAL A 47 3.667 -1.386 -0.157 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.859 -2.648 0.238 1.00 0.00 H new ATOM 0 HG13 VAL A 47 3.500 -3.016 -0.851 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.413 -1.465 0.774 1.00 0.00 H new ATOM 0 HG22 VAL A 47 1.138 -3.099 0.126 1.00 0.00 H new ATOM 0 HG23 VAL A 47 0.924 -2.784 1.864 1.00 0.00 H new ATOM 689 N THR A 48 5.271 -5.241 0.791 1.00 0.00 N ATOM 690 CA THR A 48 6.706 -5.452 0.839 1.00 0.00 C ATOM 691 C THR A 48 7.380 -4.526 -0.166 1.00 0.00 C ATOM 692 O THR A 48 7.219 -4.689 -1.379 1.00 0.00 O ATOM 693 CB THR A 48 7.069 -6.914 0.521 1.00 0.00 C ATOM 694 OG1 THR A 48 6.236 -7.786 1.291 1.00 0.00 O ATOM 695 CG2 THR A 48 8.535 -7.194 0.837 1.00 0.00 C ATOM 0 H THR A 48 4.829 -5.574 -0.066 1.00 0.00 H new ATOM 0 HA THR A 48 7.055 -5.232 1.848 1.00 0.00 H new ATOM 0 HB THR A 48 6.909 -7.089 -0.543 1.00 0.00 H new ATOM 0 HG1 THR A 48 6.463 -8.718 1.090 1.00 0.00 H new ATOM 0 HG21 THR A 48 8.765 -8.233 0.603 1.00 0.00 H new ATOM 0 HG22 THR A 48 9.168 -6.539 0.238 1.00 0.00 H new ATOM 0 HG23 THR A 48 8.721 -7.010 1.895 1.00 0.00 H new ATOM 703 N ILE A 49 8.109 -3.544 0.334 1.00 0.00 N ATOM 704 CA ILE A 49 8.726 -2.544 -0.526 1.00 0.00 C ATOM 705 C ILE A 49 10.239 -2.632 -0.475 1.00 0.00 C ATOM 706 O ILE A 49 10.810 -3.319 0.373 1.00 0.00 O ATOM 707 CB ILE A 49 8.340 -1.104 -0.115 1.00 0.00 C ATOM 708 CG1 ILE A 49 8.800 -0.826 1.321 1.00 0.00 C ATOM 709 CG2 ILE A 49 6.844 -0.884 -0.257 1.00 0.00 C ATOM 710 CD1 ILE A 49 8.858 0.645 1.677 1.00 0.00 C ATOM 0 H ILE A 49 8.289 -3.416 1.330 1.00 0.00 H new ATOM 0 HA ILE A 49 8.360 -2.754 -1.531 1.00 0.00 H new ATOM 0 HB ILE A 49 8.843 -0.405 -0.782 1.00 0.00 H new ATOM 0 HG12 ILE A 49 8.124 -1.330 2.012 1.00 0.00 H new ATOM 0 HG13 ILE A 49 9.788 -1.263 1.466 1.00 0.00 H new ATOM 0 HG21 ILE A 49 6.597 0.136 0.038 1.00 0.00 H new ATOM 0 HG22 ILE A 49 6.550 -1.043 -1.294 1.00 0.00 H new ATOM 0 HG23 ILE A 49 6.311 -1.586 0.384 1.00 0.00 H new ATOM 0 HD11 ILE A 49 9.192 0.757 2.709 1.00 0.00 H new ATOM 0 HD12 ILE A 49 9.557 1.153 1.012 1.00 0.00 H new ATOM 0 HD13 ILE A 49 7.867 1.085 1.567 1.00 0.00 H new ATOM 722 N ASP A 50 10.866 -1.932 -1.397 1.00 0.00 N ATOM 723 CA ASP A 50 12.293 -1.705 -1.359 1.00 0.00 C ATOM 724 C ASP A 50 12.540 -0.300 -0.839 1.00 0.00 C ATOM 725 O ASP A 50 12.388 0.686 -1.566 1.00 0.00 O ATOM 726 CB ASP A 50 12.913 -1.867 -2.745 1.00 0.00 C ATOM 727 CG ASP A 50 14.413 -1.663 -2.737 1.00 0.00 C ATOM 728 OD1 ASP A 50 15.001 -1.529 -1.638 1.00 0.00 O ATOM 729 OD2 ASP A 50 15.010 -1.634 -3.831 1.00 0.00 O ATOM 0 H ASP A 50 10.398 -1.504 -2.196 1.00 0.00 H new ATOM 0 HA ASP A 50 12.758 -2.440 -0.702 1.00 0.00 H new ATOM 0 HB2 ASP A 50 12.687 -2.863 -3.126 1.00 0.00 H new ATOM 0 HB3 ASP A 50 12.456 -1.152 -3.430 1.00 0.00 H new ATOM 734 N SER A 51 12.906 -0.211 0.426 1.00 0.00 N ATOM 735 CA SER A 51 13.052 1.070 1.090 1.00 0.00 C ATOM 736 C SER A 51 14.342 1.768 0.663 1.00 0.00 C ATOM 737 O SER A 51 14.635 2.878 1.105 1.00 0.00 O ATOM 738 CB SER A 51 13.000 0.870 2.607 1.00 0.00 C ATOM 739 OG SER A 51 13.120 2.094 3.311 1.00 0.00 O ATOM 0 H SER A 51 13.109 -1.017 1.017 1.00 0.00 H new ATOM 0 HA SER A 51 12.226 1.718 0.795 1.00 0.00 H new ATOM 0 HB2 SER A 51 12.060 0.388 2.877 1.00 0.00 H new ATOM 0 HB3 SER A 51 13.802 0.197 2.911 1.00 0.00 H new ATOM 0 HG SER A 51 13.536 2.766 2.731 1.00 0.00 H new ATOM 745 N SER A 52 15.100 1.126 -0.215 1.00 0.00 N ATOM 746 CA SER A 52 16.283 1.747 -0.786 1.00 0.00 C ATOM 747 C SER A 52 15.889 2.596 -1.988 1.00 0.00 C ATOM 748 O SER A 52 16.695 3.353 -2.529 1.00 0.00 O ATOM 749 CB SER A 52 17.300 0.681 -1.191 1.00 0.00 C ATOM 750 OG SER A 52 17.650 -0.132 -0.083 1.00 0.00 O ATOM 0 H SER A 52 14.916 0.179 -0.545 1.00 0.00 H new ATOM 0 HA SER A 52 16.744 2.390 -0.037 1.00 0.00 H new ATOM 0 HB2 SER A 52 16.886 0.061 -1.986 1.00 0.00 H new ATOM 0 HB3 SER A 52 18.193 1.159 -1.593 1.00 0.00 H new ATOM 0 HG SER A 52 17.213 -1.005 -0.167 1.00 0.00 H new ATOM 756 N VAL A 53 14.633 2.460 -2.392 1.00 0.00 N ATOM 757 CA VAL A 53 14.105 3.208 -3.518 1.00 0.00 C ATOM 758 C VAL A 53 12.916 4.061 -3.083 1.00 0.00 C ATOM 759 O VAL A 53 13.009 5.286 -3.042 1.00 0.00 O ATOM 760 CB VAL A 53 13.680 2.260 -4.661 1.00 0.00 C ATOM 761 CG1 VAL A 53 13.135 3.039 -5.849 1.00 0.00 C ATOM 762 CG2 VAL A 53 14.850 1.390 -5.084 1.00 0.00 C ATOM 0 H VAL A 53 13.959 1.834 -1.951 1.00 0.00 H new ATOM 0 HA VAL A 53 14.896 3.862 -3.886 1.00 0.00 H new ATOM 0 HB VAL A 53 12.881 1.618 -4.290 1.00 0.00 H new ATOM 0 HG11 VAL A 53 12.844 2.344 -6.637 1.00 0.00 H new ATOM 0 HG12 VAL A 53 12.266 3.618 -5.537 1.00 0.00 H new ATOM 0 HG13 VAL A 53 13.904 3.714 -6.225 1.00 0.00 H new ATOM 0 HG21 VAL A 53 14.537 0.726 -5.890 1.00 0.00 H new ATOM 0 HG22 VAL A 53 15.667 2.023 -5.431 1.00 0.00 H new ATOM 0 HG23 VAL A 53 15.187 0.795 -4.235 1.00 0.00 H new ATOM 772 N VAL A 54 11.818 3.406 -2.726 1.00 0.00 N ATOM 773 CA VAL A 54 10.597 4.108 -2.350 1.00 0.00 C ATOM 774 C VAL A 54 10.462 4.161 -0.827 1.00 0.00 C ATOM 775 O VAL A 54 10.957 3.276 -0.126 1.00 0.00 O ATOM 776 CB VAL A 54 9.349 3.427 -2.974 1.00 0.00 C ATOM 777 CG1 VAL A 54 9.089 2.059 -2.361 1.00 0.00 C ATOM 778 CG2 VAL A 54 8.120 4.313 -2.856 1.00 0.00 C ATOM 0 H VAL A 54 11.748 2.389 -2.689 1.00 0.00 H new ATOM 0 HA VAL A 54 10.660 5.126 -2.736 1.00 0.00 H new ATOM 0 HB VAL A 54 9.560 3.280 -4.033 1.00 0.00 H new ATOM 0 HG11 VAL A 54 8.208 1.615 -2.824 1.00 0.00 H new ATOM 0 HG12 VAL A 54 9.952 1.415 -2.530 1.00 0.00 H new ATOM 0 HG13 VAL A 54 8.921 2.166 -1.289 1.00 0.00 H new ATOM 0 HG21 VAL A 54 7.263 3.808 -3.302 1.00 0.00 H new ATOM 0 HG22 VAL A 54 7.916 4.514 -1.804 1.00 0.00 H new ATOM 0 HG23 VAL A 54 8.298 5.254 -3.377 1.00 0.00 H new ATOM 788 N THR A 55 9.824 5.204 -0.313 1.00 0.00 N ATOM 789 CA THR A 55 9.603 5.320 1.120 1.00 0.00 C ATOM 790 C THR A 55 8.195 4.849 1.468 1.00 0.00 C ATOM 791 O THR A 55 7.345 4.705 0.587 1.00 0.00 O ATOM 792 CB THR A 55 9.785 6.772 1.615 1.00 0.00 C ATOM 793 OG1 THR A 55 8.756 7.611 1.076 1.00 0.00 O ATOM 794 CG2 THR A 55 11.146 7.318 1.212 1.00 0.00 C ATOM 0 H THR A 55 9.453 5.977 -0.864 1.00 0.00 H new ATOM 0 HA THR A 55 10.345 4.694 1.616 1.00 0.00 H new ATOM 0 HB THR A 55 9.718 6.767 2.703 1.00 0.00 H new ATOM 0 HG1 THR A 55 9.010 7.904 0.176 1.00 0.00 H new ATOM 0 HG21 THR A 55 11.249 8.342 1.573 1.00 0.00 H new ATOM 0 HG22 THR A 55 11.930 6.699 1.648 1.00 0.00 H new ATOM 0 HG23 THR A 55 11.236 7.305 0.126 1.00 0.00 H new ATOM 802 N LEU A 56 7.949 4.608 2.749 1.00 0.00 N ATOM 803 CA LEU A 56 6.621 4.218 3.202 1.00 0.00 C ATOM 804 C LEU A 56 5.654 5.392 3.069 1.00 0.00 C ATOM 805 O LEU A 56 4.469 5.206 2.784 1.00 0.00 O ATOM 806 CB LEU A 56 6.671 3.733 4.655 1.00 0.00 C ATOM 807 CG LEU A 56 5.338 3.234 5.222 1.00 0.00 C ATOM 808 CD1 LEU A 56 4.861 1.998 4.471 1.00 0.00 C ATOM 809 CD2 LEU A 56 5.464 2.944 6.710 1.00 0.00 C ATOM 0 H LEU A 56 8.648 4.675 3.489 1.00 0.00 H new ATOM 0 HA LEU A 56 6.267 3.399 2.576 1.00 0.00 H new ATOM 0 HB2 LEU A 56 7.403 2.928 4.728 1.00 0.00 H new ATOM 0 HB3 LEU A 56 7.031 4.549 5.281 1.00 0.00 H new ATOM 0 HG LEU A 56 4.595 4.020 5.088 1.00 0.00 H new ATOM 0 HD11 LEU A 56 3.913 1.661 4.890 1.00 0.00 H new ATOM 0 HD12 LEU A 56 4.725 2.242 3.417 1.00 0.00 H new ATOM 0 HD13 LEU A 56 5.603 1.205 4.567 1.00 0.00 H new ATOM 0 HD21 LEU A 56 4.507 2.591 7.094 1.00 0.00 H new ATOM 0 HD22 LEU A 56 6.224 2.178 6.868 1.00 0.00 H new ATOM 0 HD23 LEU A 56 5.752 3.855 7.235 1.00 0.00 H new ATOM 821 N LYS A 57 6.177 6.605 3.257 1.00 0.00 N ATOM 822 CA LYS A 57 5.368 7.811 3.162 1.00 0.00 C ATOM 823 C LYS A 57 4.821 7.974 1.752 1.00 0.00 C ATOM 824 O LYS A 57 3.667 8.359 1.577 1.00 0.00 O ATOM 825 CB LYS A 57 6.177 9.043 3.553 1.00 0.00 C ATOM 826 CG LYS A 57 5.460 9.921 4.566 1.00 0.00 C ATOM 827 CD LYS A 57 4.169 10.512 4.011 1.00 0.00 C ATOM 828 CE LYS A 57 3.497 11.411 5.035 1.00 0.00 C ATOM 829 NZ LYS A 57 2.189 11.939 4.560 1.00 0.00 N ATOM 0 H LYS A 57 7.159 6.773 3.476 1.00 0.00 H new ATOM 0 HA LYS A 57 4.534 7.712 3.857 1.00 0.00 H new ATOM 0 HB2 LYS A 57 7.135 8.727 3.966 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.393 9.629 2.660 1.00 0.00 H new ATOM 0 HG2 LYS A 57 5.235 9.334 5.456 1.00 0.00 H new ATOM 0 HG3 LYS A 57 6.123 10.729 4.876 1.00 0.00 H new ATOM 0 HD2 LYS A 57 4.385 11.082 3.107 1.00 0.00 H new ATOM 0 HD3 LYS A 57 3.490 9.708 3.726 1.00 0.00 H new ATOM 0 HE2 LYS A 57 3.346 10.853 5.959 1.00 0.00 H new ATOM 0 HE3 LYS A 57 4.158 12.245 5.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 1.772 12.546 5.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 2.333 12.495 3.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 1.546 11.146 4.360 1.00 0.00 H new ATOM 843 N ASP A 58 5.651 7.673 0.754 1.00 0.00 N ATOM 844 CA ASP A 58 5.211 7.710 -0.642 1.00 0.00 C ATOM 845 C ASP A 58 3.982 6.835 -0.826 1.00 0.00 C ATOM 846 O ASP A 58 2.975 7.265 -1.385 1.00 0.00 O ATOM 847 CB ASP A 58 6.309 7.221 -1.592 1.00 0.00 C ATOM 848 CG ASP A 58 7.471 8.181 -1.722 1.00 0.00 C ATOM 849 OD1 ASP A 58 7.241 9.356 -2.079 1.00 0.00 O ATOM 850 OD2 ASP A 58 8.626 7.755 -1.497 1.00 0.00 O ATOM 0 H ASP A 58 6.626 7.402 0.884 1.00 0.00 H new ATOM 0 HA ASP A 58 4.976 8.747 -0.881 1.00 0.00 H new ATOM 0 HB2 ASP A 58 6.681 6.259 -1.239 1.00 0.00 H new ATOM 0 HB3 ASP A 58 5.876 7.053 -2.578 1.00 0.00 H new ATOM 855 N ILE A 59 4.082 5.606 -0.332 1.00 0.00 N ATOM 856 CA ILE A 59 2.996 4.641 -0.420 1.00 0.00 C ATOM 857 C ILE A 59 1.711 5.218 0.168 1.00 0.00 C ATOM 858 O ILE A 59 0.695 5.322 -0.517 1.00 0.00 O ATOM 859 CB ILE A 59 3.351 3.333 0.328 1.00 0.00 C ATOM 860 CG1 ILE A 59 4.692 2.776 -0.166 1.00 0.00 C ATOM 861 CG2 ILE A 59 2.248 2.295 0.160 1.00 0.00 C ATOM 862 CD1 ILE A 59 4.720 2.469 -1.646 1.00 0.00 C ATOM 0 H ILE A 59 4.915 5.253 0.139 1.00 0.00 H new ATOM 0 HA ILE A 59 2.844 4.418 -1.476 1.00 0.00 H new ATOM 0 HB ILE A 59 3.442 3.564 1.389 1.00 0.00 H new ATOM 0 HG12 ILE A 59 5.479 3.496 0.061 1.00 0.00 H new ATOM 0 HG13 ILE A 59 4.923 1.866 0.388 1.00 0.00 H new ATOM 0 HG21 ILE A 59 2.520 1.385 0.694 1.00 0.00 H new ATOM 0 HG22 ILE A 59 1.315 2.687 0.564 1.00 0.00 H new ATOM 0 HG23 ILE A 59 2.119 2.069 -0.899 1.00 0.00 H new ATOM 0 HD11 ILE A 59 5.701 2.079 -1.918 1.00 0.00 H new ATOM 0 HD12 ILE A 59 3.957 1.726 -1.878 1.00 0.00 H new ATOM 0 HD13 ILE A 59 4.522 3.380 -2.210 1.00 0.00 H new ATOM 874 N VAL A 60 1.781 5.620 1.430 1.00 0.00 N ATOM 875 CA VAL A 60 0.618 6.145 2.138 1.00 0.00 C ATOM 876 C VAL A 60 0.055 7.387 1.442 1.00 0.00 C ATOM 877 O VAL A 60 -1.155 7.501 1.241 1.00 0.00 O ATOM 878 CB VAL A 60 0.970 6.495 3.601 1.00 0.00 C ATOM 879 CG1 VAL A 60 -0.251 7.017 4.342 1.00 0.00 C ATOM 880 CG2 VAL A 60 1.552 5.286 4.318 1.00 0.00 C ATOM 0 H VAL A 60 2.635 5.593 1.988 1.00 0.00 H new ATOM 0 HA VAL A 60 -0.141 5.362 2.130 1.00 0.00 H new ATOM 0 HB VAL A 60 1.723 7.283 3.588 1.00 0.00 H new ATOM 0 HG11 VAL A 60 0.022 7.257 5.370 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -0.621 7.914 3.846 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -1.030 6.255 4.342 1.00 0.00 H new ATOM 0 HG21 VAL A 60 1.793 5.554 5.347 1.00 0.00 H new ATOM 0 HG22 VAL A 60 0.823 4.476 4.316 1.00 0.00 H new ATOM 0 HG23 VAL A 60 2.458 4.961 3.806 1.00 0.00 H new ATOM 890 N ALA A 61 0.944 8.299 1.057 1.00 0.00 N ATOM 891 CA ALA A 61 0.540 9.549 0.422 1.00 0.00 C ATOM 892 C ALA A 61 -0.272 9.296 -0.846 1.00 0.00 C ATOM 893 O ALA A 61 -1.337 9.889 -1.041 1.00 0.00 O ATOM 894 CB ALA A 61 1.758 10.403 0.103 1.00 0.00 C ATOM 0 H ALA A 61 1.952 8.195 1.174 1.00 0.00 H new ATOM 0 HA ALA A 61 -0.095 10.086 1.126 1.00 0.00 H new ATOM 0 HB1 ALA A 61 1.438 11.331 -0.370 1.00 0.00 H new ATOM 0 HB2 ALA A 61 2.294 10.631 1.024 1.00 0.00 H new ATOM 0 HB3 ALA A 61 2.417 9.859 -0.574 1.00 0.00 H new ATOM 900 N VAL A 62 0.227 8.414 -1.704 1.00 0.00 N ATOM 901 CA VAL A 62 -0.447 8.104 -2.957 1.00 0.00 C ATOM 902 C VAL A 62 -1.762 7.367 -2.699 1.00 0.00 C ATOM 903 O VAL A 62 -2.763 7.616 -3.372 1.00 0.00 O ATOM 904 CB VAL A 62 0.455 7.268 -3.896 1.00 0.00 C ATOM 905 CG1 VAL A 62 -0.268 6.926 -5.192 1.00 0.00 C ATOM 906 CG2 VAL A 62 1.746 8.019 -4.192 1.00 0.00 C ATOM 0 H VAL A 62 1.096 7.901 -1.554 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.665 9.051 -3.451 1.00 0.00 H new ATOM 0 HB VAL A 62 0.697 6.334 -3.390 1.00 0.00 H new ATOM 0 HG11 VAL A 62 0.390 6.338 -5.832 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -1.165 6.349 -4.967 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.548 7.846 -5.706 1.00 0.00 H new ATOM 0 HG21 VAL A 62 2.372 7.420 -4.854 1.00 0.00 H new ATOM 0 HG22 VAL A 62 1.512 8.968 -4.674 1.00 0.00 H new ATOM 0 HG23 VAL A 62 2.279 8.207 -3.260 1.00 0.00 H new ATOM 916 N ILE A 63 -1.762 6.483 -1.706 1.00 0.00 N ATOM 917 CA ILE A 63 -2.968 5.746 -1.341 1.00 0.00 C ATOM 918 C ILE A 63 -4.078 6.696 -0.906 1.00 0.00 C ATOM 919 O ILE A 63 -5.217 6.587 -1.366 1.00 0.00 O ATOM 920 CB ILE A 63 -2.695 4.722 -0.217 1.00 0.00 C ATOM 921 CG1 ILE A 63 -1.792 3.598 -0.731 1.00 0.00 C ATOM 922 CG2 ILE A 63 -4.002 4.157 0.325 1.00 0.00 C ATOM 923 CD1 ILE A 63 -1.435 2.577 0.326 1.00 0.00 C ATOM 0 H ILE A 63 -0.943 6.260 -1.141 1.00 0.00 H new ATOM 0 HA ILE A 63 -3.288 5.204 -2.231 1.00 0.00 H new ATOM 0 HB ILE A 63 -2.182 5.232 0.599 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -2.290 3.093 -1.559 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -0.875 4.033 -1.128 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -3.787 3.438 1.116 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -4.610 4.968 0.727 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -4.545 3.661 -0.479 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -0.794 1.811 -0.110 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -0.908 3.069 1.144 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -2.345 2.114 0.707 1.00 0.00 H new ATOM 935 N GLU A 64 -3.745 7.642 -0.037 1.00 0.00 N ATOM 936 CA GLU A 64 -4.732 8.590 0.460 1.00 0.00 C ATOM 937 C GLU A 64 -5.211 9.507 -0.658 1.00 0.00 C ATOM 938 O GLU A 64 -6.349 9.973 -0.644 1.00 0.00 O ATOM 939 CB GLU A 64 -4.172 9.412 1.620 1.00 0.00 C ATOM 940 CG GLU A 64 -3.776 8.569 2.822 1.00 0.00 C ATOM 941 CD GLU A 64 -3.542 9.401 4.063 1.00 0.00 C ATOM 942 OE1 GLU A 64 -2.511 10.107 4.126 1.00 0.00 O ATOM 943 OE2 GLU A 64 -4.393 9.356 4.980 1.00 0.00 O ATOM 0 H GLU A 64 -2.805 7.772 0.336 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.584 8.019 0.829 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -3.301 9.969 1.274 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -4.917 10.145 1.929 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -4.559 7.837 3.022 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -2.870 8.011 2.587 1.00 0.00 H new ATOM 950 N ASP A 65 -4.346 9.734 -1.640 1.00 0.00 N ATOM 951 CA ASP A 65 -4.690 10.550 -2.803 1.00 0.00 C ATOM 952 C ASP A 65 -5.801 9.888 -3.616 1.00 0.00 C ATOM 953 O ASP A 65 -6.549 10.552 -4.335 1.00 0.00 O ATOM 954 CB ASP A 65 -3.452 10.762 -3.677 1.00 0.00 C ATOM 955 CG ASP A 65 -3.724 11.622 -4.895 1.00 0.00 C ATOM 956 OD1 ASP A 65 -3.818 12.858 -4.745 1.00 0.00 O ATOM 957 OD2 ASP A 65 -3.831 11.071 -6.011 1.00 0.00 O ATOM 0 H ASP A 65 -3.396 9.363 -1.655 1.00 0.00 H new ATOM 0 HA ASP A 65 -5.050 11.518 -2.454 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -2.668 11.227 -3.079 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -3.073 9.793 -4.001 1.00 0.00 H new ATOM 962 N GLN A 66 -5.916 8.573 -3.475 1.00 0.00 N ATOM 963 CA GLN A 66 -6.935 7.806 -4.180 1.00 0.00 C ATOM 964 C GLN A 66 -8.295 7.942 -3.503 1.00 0.00 C ATOM 965 O GLN A 66 -9.323 7.599 -4.090 1.00 0.00 O ATOM 966 CB GLN A 66 -6.542 6.327 -4.249 1.00 0.00 C ATOM 967 CG GLN A 66 -5.207 6.085 -4.930 1.00 0.00 C ATOM 968 CD GLN A 66 -5.183 6.589 -6.358 1.00 0.00 C ATOM 969 OE1 GLN A 66 -6.203 6.584 -7.051 1.00 0.00 O ATOM 970 NE2 GLN A 66 -4.023 7.038 -6.805 1.00 0.00 N ATOM 0 H GLN A 66 -5.311 8.013 -2.874 1.00 0.00 H new ATOM 0 HA GLN A 66 -7.008 8.207 -5.191 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -6.503 5.922 -3.238 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -7.318 5.778 -4.783 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -4.418 6.578 -4.361 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -4.987 5.017 -4.921 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -3.203 7.024 -6.199 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -3.948 7.398 -7.756 1.00 0.00 H new ATOM 979 N GLY A 67 -8.296 8.447 -2.277 1.00 0.00 N ATOM 980 CA GLY A 67 -9.530 8.580 -1.528 1.00 0.00 C ATOM 981 C GLY A 67 -9.605 7.601 -0.374 1.00 0.00 C ATOM 982 O GLY A 67 -10.671 7.062 -0.075 1.00 0.00 O ATOM 0 H GLY A 67 -7.461 8.768 -1.786 1.00 0.00 H new ATOM 0 HA2 GLY A 67 -9.614 9.597 -1.146 1.00 0.00 H new ATOM 0 HA3 GLY A 67 -10.377 8.419 -2.195 1.00 0.00 H new ATOM 986 N TYR A 68 -8.468 7.366 0.272 1.00 0.00 N ATOM 987 CA TYR A 68 -8.410 6.462 1.412 1.00 0.00 C ATOM 988 C TYR A 68 -7.798 7.162 2.612 1.00 0.00 C ATOM 989 O TYR A 68 -7.040 8.118 2.460 1.00 0.00 O ATOM 990 CB TYR A 68 -7.597 5.209 1.074 1.00 0.00 C ATOM 991 CG TYR A 68 -8.158 4.415 -0.083 1.00 0.00 C ATOM 992 CD1 TYR A 68 -9.405 3.810 0.005 1.00 0.00 C ATOM 993 CD2 TYR A 68 -7.442 4.277 -1.265 1.00 0.00 C ATOM 994 CE1 TYR A 68 -9.921 3.090 -1.053 1.00 0.00 C ATOM 995 CE2 TYR A 68 -7.954 3.559 -2.326 1.00 0.00 C ATOM 996 CZ TYR A 68 -9.192 2.967 -2.215 1.00 0.00 C ATOM 997 OH TYR A 68 -9.705 2.257 -3.272 1.00 0.00 O ATOM 0 H TYR A 68 -7.574 7.790 0.024 1.00 0.00 H new ATOM 0 HA TYR A 68 -9.429 6.161 1.655 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -6.574 5.503 0.839 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -7.551 4.568 1.954 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -9.979 3.904 0.915 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -6.470 4.739 -1.355 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -10.892 2.625 -0.970 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -7.386 3.462 -3.240 1.00 0.00 H new ATOM 0 HH TYR A 68 -9.215 1.414 -3.369 1.00 0.00 H new ATOM 1007 N ASP A 69 -8.142 6.699 3.800 1.00 0.00 N ATOM 1008 CA ASP A 69 -7.571 7.240 5.025 1.00 0.00 C ATOM 1009 C ASP A 69 -6.585 6.248 5.617 1.00 0.00 C ATOM 1010 O ASP A 69 -6.975 5.186 6.107 1.00 0.00 O ATOM 1011 CB ASP A 69 -8.670 7.568 6.039 1.00 0.00 C ATOM 1012 CG ASP A 69 -8.112 8.084 7.352 1.00 0.00 C ATOM 1013 OD1 ASP A 69 -7.552 9.197 7.367 1.00 0.00 O ATOM 1014 OD2 ASP A 69 -8.247 7.388 8.378 1.00 0.00 O ATOM 0 H ASP A 69 -8.816 5.947 3.945 1.00 0.00 H new ATOM 0 HA ASP A 69 -7.045 8.164 4.785 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -9.341 8.315 5.614 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -9.265 6.675 6.227 1.00 0.00 H new ATOM 1019 N VAL A 70 -5.307 6.580 5.546 1.00 0.00 N ATOM 1020 CA VAL A 70 -4.262 5.691 6.025 1.00 0.00 C ATOM 1021 C VAL A 70 -3.327 6.432 6.971 1.00 0.00 C ATOM 1022 O VAL A 70 -2.605 7.345 6.568 1.00 0.00 O ATOM 1023 CB VAL A 70 -3.455 5.088 4.852 1.00 0.00 C ATOM 1024 CG1 VAL A 70 -2.353 4.172 5.366 1.00 0.00 C ATOM 1025 CG2 VAL A 70 -4.375 4.327 3.904 1.00 0.00 C ATOM 0 H VAL A 70 -4.967 7.461 5.160 1.00 0.00 H new ATOM 0 HA VAL A 70 -4.743 4.874 6.563 1.00 0.00 H new ATOM 0 HB VAL A 70 -2.992 5.909 4.304 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -1.799 3.760 4.522 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -1.675 4.740 6.002 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -2.795 3.359 5.942 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -3.789 3.910 3.085 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -4.868 3.520 4.445 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -5.127 5.007 3.503 1.00 0.00 H new