USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 316 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 32 SER OG : rot 81:sc= 0.816 USER MOD Set 1.2: A 38 GLN : amide:sc= 0.711 K(o=1.5,f=-0.79) USER MOD Single : A 1 VAL N :NH3+ -161:sc= -0.0685 (180deg=-0.561) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0139 USER MOD Single : A 7 THR OG1 : rot 33:sc= 0.606! USER MOD Single : A 9 SER OG : rot 180:sc= 0.178 USER MOD Single : A 11 GLN :FLIP amide:sc= -2.23 F(o=-14!,f=-2.2) USER MOD Single : A 12 ASN : amide:sc= -0.68 K(o=-0.68,f=-5.9!) USER MOD Single : A 19 SER OG : rot 58:sc= 0.746! USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.017) USER MOD Single : A 24 GLN : amide:sc= -0.233 K(o=-0.23,f=-0.86) USER MOD Single : A 26 ASN :FLIP amide:sc= -5.76! C(o=-6.7!,f=-5.8!) USER MOD Single : A 27 LYS NZ :NH3+ 178:sc= -0.337 (180deg=-0.399) USER MOD Single : A 36 LYS NZ :NH3+ 167:sc= -0.407 (180deg=-0.841) USER MOD Single : A 37 ASN : amide:sc= -1.66! C(o=-1.7!,f=-3.9!) USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.0136 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.0393 USER MOD Single : A 49 GLN : amide:sc=-0.00667 X(o=-0.0067,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -10.775 10.117 -2.536 1.00 0.00 N ATOM 2 CA VAL A 1 -10.372 8.716 -2.849 1.00 0.00 C ATOM 3 C VAL A 1 -11.313 7.747 -2.135 1.00 0.00 C ATOM 4 O VAL A 1 -11.840 8.048 -1.082 1.00 0.00 O ATOM 5 CB VAL A 1 -8.931 8.458 -2.399 1.00 0.00 C ATOM 6 CG1 VAL A 1 -8.542 7.011 -2.725 1.00 0.00 C ATOM 7 CG2 VAL A 1 -7.999 9.407 -3.153 1.00 0.00 C ATOM 0 H1 VAL A 1 -10.369 10.761 -3.244 1.00 0.00 H new ATOM 0 H2 VAL A 1 -11.812 10.192 -2.553 1.00 0.00 H new ATOM 0 H3 VAL A 1 -10.425 10.376 -1.592 1.00 0.00 H new ATOM 0 HA VAL A 1 -10.433 8.564 -3.927 1.00 0.00 H new ATOM 0 HB VAL A 1 -8.848 8.624 -1.325 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -7.516 6.829 -2.404 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -9.212 6.328 -2.203 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -8.621 6.846 -3.800 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -6.970 9.231 -2.840 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -8.088 9.229 -4.225 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -8.274 10.438 -2.933 1.00 0.00 H new ATOM 19 N VAL A 2 -11.499 6.600 -2.721 1.00 0.00 N ATOM 20 CA VAL A 2 -12.417 5.605 -2.110 1.00 0.00 C ATOM 21 C VAL A 2 -11.732 4.863 -0.988 1.00 0.00 C ATOM 22 O VAL A 2 -12.273 3.939 -0.412 1.00 0.00 O ATOM 23 CB VAL A 2 -12.829 4.615 -3.190 1.00 0.00 C ATOM 24 CG1 VAL A 2 -14.056 3.810 -2.731 1.00 0.00 C ATOM 25 CG2 VAL A 2 -13.174 5.384 -4.471 1.00 0.00 C ATOM 0 H VAL A 2 -11.057 6.310 -3.593 1.00 0.00 H new ATOM 0 HA VAL A 2 -13.287 6.118 -1.700 1.00 0.00 H new ATOM 0 HB VAL A 2 -12.005 3.927 -3.379 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -14.342 3.105 -3.512 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -13.813 3.263 -1.820 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -14.885 4.490 -2.535 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -13.470 4.680 -5.249 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -13.996 6.072 -4.272 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -12.302 5.947 -4.804 1.00 0.00 H new ATOM 35 N TYR A 3 -10.564 5.286 -0.711 1.00 0.00 N ATOM 36 CA TYR A 3 -9.778 4.643 0.381 1.00 0.00 C ATOM 37 C TYR A 3 -9.056 5.682 1.223 1.00 0.00 C ATOM 38 O TYR A 3 -9.263 6.870 1.074 1.00 0.00 O ATOM 39 CB TYR A 3 -8.735 3.721 -0.240 1.00 0.00 C ATOM 40 CG TYR A 3 -9.448 2.653 -1.068 1.00 0.00 C ATOM 41 CD1 TYR A 3 -9.946 1.517 -0.466 1.00 0.00 C ATOM 42 CD2 TYR A 3 -9.617 2.819 -2.425 1.00 0.00 C ATOM 43 CE1 TYR A 3 -10.601 0.561 -1.210 1.00 0.00 C ATOM 44 CE2 TYR A 3 -10.273 1.864 -3.172 1.00 0.00 C ATOM 45 CZ TYR A 3 -10.771 0.726 -2.570 1.00 0.00 C ATOM 46 OH TYR A 3 -11.430 -0.231 -3.315 1.00 0.00 O ATOM 0 H TYR A 3 -10.096 6.057 -1.187 1.00 0.00 H new ATOM 0 HA TYR A 3 -10.466 4.088 1.018 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.053 4.293 -0.869 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.133 3.254 0.539 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -9.821 1.376 0.597 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.232 3.705 -2.908 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -10.985 -0.325 -0.726 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.398 2.007 -4.235 1.00 0.00 H new ATOM 0 HH TYR A 3 -11.459 0.048 -4.254 1.00 0.00 H new ATOM 56 N THR A 4 -8.221 5.193 2.098 1.00 0.00 N ATOM 57 CA THR A 4 -7.422 6.099 2.960 1.00 0.00 C ATOM 58 C THR A 4 -5.953 5.785 2.759 1.00 0.00 C ATOM 59 O THR A 4 -5.595 5.071 1.848 1.00 0.00 O ATOM 60 CB THR A 4 -7.807 5.875 4.424 1.00 0.00 C ATOM 61 OG1 THR A 4 -7.150 4.675 4.803 1.00 0.00 O ATOM 62 CG2 THR A 4 -9.285 5.574 4.554 1.00 0.00 C ATOM 0 H THR A 4 -8.059 4.198 2.251 1.00 0.00 H new ATOM 0 HA THR A 4 -7.615 7.139 2.698 1.00 0.00 H new ATOM 0 HB THR A 4 -7.551 6.754 5.015 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.354 4.472 5.740 1.00 0.00 H new ATOM 0 HG21 THR A 4 -9.534 5.419 5.604 1.00 0.00 H new ATOM 0 HG22 THR A 4 -9.863 6.412 4.164 1.00 0.00 H new ATOM 0 HG23 THR A 4 -9.524 4.674 3.987 1.00 0.00 H new ATOM 70 N ASP A 5 -5.134 6.301 3.608 1.00 0.00 N ATOM 71 CA ASP A 5 -3.688 6.070 3.439 1.00 0.00 C ATOM 72 C ASP A 5 -3.218 4.863 4.246 1.00 0.00 C ATOM 73 O ASP A 5 -3.829 4.477 5.223 1.00 0.00 O ATOM 74 CB ASP A 5 -2.954 7.299 3.933 1.00 0.00 C ATOM 75 CG ASP A 5 -3.866 8.521 3.802 1.00 0.00 C ATOM 76 OD1 ASP A 5 -3.886 9.067 2.713 1.00 0.00 O ATOM 77 OD2 ASP A 5 -4.491 8.839 4.800 1.00 0.00 O ATOM 0 H ASP A 5 -5.399 6.872 4.411 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.483 5.877 2.386 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.655 7.164 4.972 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.042 7.448 3.355 1.00 0.00 H new ATOM 82 N CYS A 6 -2.136 4.301 3.808 1.00 0.00 N ATOM 83 CA CYS A 6 -1.545 3.164 4.532 1.00 0.00 C ATOM 84 C CYS A 6 -0.906 3.634 5.826 1.00 0.00 C ATOM 85 O CYS A 6 -0.637 4.805 6.004 1.00 0.00 O ATOM 86 CB CYS A 6 -0.433 2.586 3.661 1.00 0.00 C ATOM 87 SG CYS A 6 -0.598 2.729 1.876 1.00 0.00 S ATOM 0 H CYS A 6 -1.633 4.587 2.968 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.323 2.432 4.750 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.501 3.067 3.950 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.335 1.528 3.904 1.00 0.00 H new ATOM 92 N THR A 7 -0.679 2.704 6.705 1.00 0.00 N ATOM 93 CA THR A 7 -0.019 3.059 7.995 1.00 0.00 C ATOM 94 C THR A 7 1.008 1.999 8.364 1.00 0.00 C ATOM 95 O THR A 7 1.574 2.001 9.438 1.00 0.00 O ATOM 96 CB THR A 7 -1.091 3.185 9.089 1.00 0.00 C ATOM 97 OG1 THR A 7 -0.485 2.700 10.278 1.00 0.00 O ATOM 98 CG2 THR A 7 -2.259 2.233 8.827 1.00 0.00 C ATOM 0 H THR A 7 -0.918 1.719 6.591 1.00 0.00 H new ATOM 0 HA THR A 7 0.501 4.012 7.895 1.00 0.00 H new ATOM 0 HB THR A 7 -1.446 4.215 9.134 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.472 2.913 10.268 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.002 2.343 9.616 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.713 2.470 7.865 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.895 1.206 8.813 1.00 0.00 H new ATOM 106 N GLU A 8 1.229 1.136 7.443 1.00 0.00 N ATOM 107 CA GLU A 8 2.233 0.052 7.660 1.00 0.00 C ATOM 108 C GLU A 8 2.598 -0.607 6.334 1.00 0.00 C ATOM 109 O GLU A 8 1.877 -0.498 5.364 1.00 0.00 O ATOM 110 CB GLU A 8 1.666 -0.991 8.629 1.00 0.00 C ATOM 111 CG GLU A 8 0.268 -1.409 8.173 1.00 0.00 C ATOM 112 CD GLU A 8 -0.309 -2.410 9.177 1.00 0.00 C ATOM 113 OE1 GLU A 8 0.464 -3.254 9.605 1.00 0.00 O ATOM 114 OE2 GLU A 8 -1.488 -2.275 9.461 1.00 0.00 O ATOM 0 H GLU A 8 0.762 1.120 6.536 1.00 0.00 H new ATOM 0 HA GLU A 8 3.135 0.487 8.090 1.00 0.00 H new ATOM 0 HB2 GLU A 8 2.322 -1.861 8.668 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.623 -0.579 9.637 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.380 -0.536 8.099 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.315 -1.857 7.180 1.00 0.00 H new ATOM 121 N SER A 9 3.713 -1.283 6.322 1.00 0.00 N ATOM 122 CA SER A 9 4.146 -1.947 5.087 1.00 0.00 C ATOM 123 C SER A 9 3.238 -3.128 4.789 1.00 0.00 C ATOM 124 O SER A 9 2.693 -3.741 5.685 1.00 0.00 O ATOM 125 CB SER A 9 5.558 -2.455 5.309 1.00 0.00 C ATOM 126 OG SER A 9 6.019 -1.727 6.438 1.00 0.00 O ATOM 0 H SER A 9 4.336 -1.398 7.121 1.00 0.00 H new ATOM 0 HA SER A 9 4.106 -1.250 4.250 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.570 -3.529 5.496 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.187 -2.277 4.437 1.00 0.00 H new ATOM 0 HG SER A 9 6.936 -2.000 6.652 1.00 0.00 H new ATOM 132 N GLY A 10 3.097 -3.418 3.538 1.00 0.00 N ATOM 133 CA GLY A 10 2.253 -4.596 3.142 1.00 0.00 C ATOM 134 C GLY A 10 0.850 -4.185 2.642 1.00 0.00 C ATOM 135 O GLY A 10 0.320 -4.793 1.735 1.00 0.00 O ATOM 0 H GLY A 10 3.521 -2.903 2.766 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.763 -5.156 2.359 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.148 -5.266 3.996 1.00 0.00 H new ATOM 139 N GLN A 11 0.276 -3.174 3.246 1.00 0.00 N ATOM 140 CA GLN A 11 -1.117 -2.758 2.840 1.00 0.00 C ATOM 141 C GLN A 11 -1.254 -2.654 1.307 1.00 0.00 C ATOM 142 O GLN A 11 -0.291 -2.826 0.587 1.00 0.00 O ATOM 143 CB GLN A 11 -1.430 -1.408 3.473 1.00 0.00 C ATOM 144 CG GLN A 11 -2.011 -1.637 4.868 1.00 0.00 C ATOM 145 CD GLN A 11 -1.787 -0.389 5.719 1.00 0.00 C ATOM 146 OE1 GLN A 11 -0.584 0.103 5.815 1.00 0.00 O flip ATOM 147 NE2 GLN A 11 -2.706 0.151 6.303 1.00 0.00 N flip ATOM 0 H GLN A 11 0.698 -2.621 3.992 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.820 -3.516 3.186 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.526 -0.803 3.536 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.139 -0.858 2.855 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.076 -1.858 4.799 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -1.536 -2.500 5.335 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.650 -0.230 6.231 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.534 0.985 6.865 1.00 0.00 H new ATOM 156 N ASN A 12 -2.462 -2.366 0.834 1.00 0.00 N ATOM 157 CA ASN A 12 -2.656 -2.295 -0.654 1.00 0.00 C ATOM 158 C ASN A 12 -3.715 -1.277 -1.079 1.00 0.00 C ATOM 159 O ASN A 12 -3.418 -0.349 -1.805 1.00 0.00 O ATOM 160 CB ASN A 12 -3.060 -3.683 -1.161 1.00 0.00 C ATOM 161 CG ASN A 12 -1.816 -4.569 -1.258 1.00 0.00 C ATOM 162 OD1 ASN A 12 -0.853 -4.238 -1.924 1.00 0.00 O ATOM 163 ND2 ASN A 12 -1.792 -5.703 -0.611 1.00 0.00 N ATOM 0 H ASN A 12 -3.291 -2.184 1.399 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.712 -1.967 -1.089 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.788 -4.132 -0.485 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.539 -3.601 -2.137 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.970 -6.304 -0.666 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -2.595 -5.987 -0.051 1.00 0.00 H new ATOM 170 N LEU A 13 -4.914 -1.463 -0.642 1.00 0.00 N ATOM 171 CA LEU A 13 -5.986 -0.523 -1.070 1.00 0.00 C ATOM 172 C LEU A 13 -5.865 0.792 -0.317 1.00 0.00 C ATOM 173 O LEU A 13 -6.844 1.382 0.086 1.00 0.00 O ATOM 174 CB LEU A 13 -7.368 -1.150 -0.801 1.00 0.00 C ATOM 175 CG LEU A 13 -7.761 -2.087 -1.964 1.00 0.00 C ATOM 176 CD1 LEU A 13 -9.081 -2.801 -1.612 1.00 0.00 C ATOM 177 CD2 LEU A 13 -7.955 -1.276 -3.264 1.00 0.00 C ATOM 0 H LEU A 13 -5.205 -2.213 -0.015 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.878 -0.330 -2.137 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.347 -1.708 0.135 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.116 -0.365 -0.687 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.966 -2.817 -2.117 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.365 -3.465 -2.429 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.948 -3.384 -0.701 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.865 -2.060 -1.457 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.232 -1.949 -4.075 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.745 -0.539 -3.119 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.025 -0.766 -3.517 1.00 0.00 H new ATOM 189 N CYS A 14 -4.656 1.213 -0.142 1.00 0.00 N ATOM 190 CA CYS A 14 -4.401 2.508 0.504 1.00 0.00 C ATOM 191 C CYS A 14 -3.605 3.358 -0.439 1.00 0.00 C ATOM 192 O CYS A 14 -3.498 3.042 -1.599 1.00 0.00 O ATOM 193 CB CYS A 14 -3.539 2.274 1.716 1.00 0.00 C ATOM 194 SG CYS A 14 -2.009 1.378 1.444 1.00 0.00 S ATOM 0 H CYS A 14 -3.820 0.702 -0.426 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.344 2.984 0.772 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.295 3.242 2.154 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.128 1.729 2.454 1.00 0.00 H new ATOM 199 N LEU A 15 -3.033 4.400 0.078 1.00 0.00 N ATOM 200 CA LEU A 15 -2.190 5.259 -0.779 1.00 0.00 C ATOM 201 C LEU A 15 -0.756 4.917 -0.537 1.00 0.00 C ATOM 202 O LEU A 15 -0.138 5.348 0.416 1.00 0.00 O ATOM 203 CB LEU A 15 -2.479 6.705 -0.498 1.00 0.00 C ATOM 204 CG LEU A 15 -3.988 6.860 -0.513 1.00 0.00 C ATOM 205 CD1 LEU A 15 -4.351 8.309 -0.333 1.00 0.00 C ATOM 206 CD2 LEU A 15 -4.563 6.357 -1.834 1.00 0.00 C ATOM 0 H LEU A 15 -3.113 4.692 1.052 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.413 5.086 -1.832 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.069 7.001 0.468 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.017 7.345 -1.250 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.406 6.271 0.303 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.436 8.416 -0.344 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.961 8.666 0.620 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.920 8.896 -1.144 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.647 6.476 -1.828 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.140 6.932 -2.658 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.314 5.304 -1.962 1.00 0.00 H new ATOM 218 N CYS A 16 -0.266 4.141 -1.424 1.00 0.00 N ATOM 219 CA CYS A 16 1.093 3.603 -1.266 1.00 0.00 C ATOM 220 C CYS A 16 2.083 4.380 -2.124 1.00 0.00 C ATOM 221 O CYS A 16 3.005 4.985 -1.615 1.00 0.00 O ATOM 222 CB CYS A 16 1.031 2.153 -1.710 1.00 0.00 C ATOM 223 SG CYS A 16 0.097 1.006 -0.666 1.00 0.00 S ATOM 0 H CYS A 16 -0.752 3.846 -2.271 1.00 0.00 H new ATOM 0 HA CYS A 16 1.431 3.688 -0.233 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.601 2.125 -2.711 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.052 1.781 -1.791 1.00 0.00 H new ATOM 228 N GLU A 17 1.880 4.350 -3.410 1.00 0.00 N ATOM 229 CA GLU A 17 2.786 5.120 -4.297 1.00 0.00 C ATOM 230 C GLU A 17 2.352 6.584 -4.294 1.00 0.00 C ATOM 231 O GLU A 17 1.536 6.996 -5.092 1.00 0.00 O ATOM 232 CB GLU A 17 2.698 4.554 -5.720 1.00 0.00 C ATOM 233 CG GLU A 17 3.438 5.485 -6.685 1.00 0.00 C ATOM 234 CD GLU A 17 3.798 4.711 -7.955 1.00 0.00 C ATOM 235 OE1 GLU A 17 2.952 3.942 -8.378 1.00 0.00 O ATOM 236 OE2 GLU A 17 4.899 4.934 -8.432 1.00 0.00 O ATOM 0 H GLU A 17 1.136 3.833 -3.878 1.00 0.00 H new ATOM 0 HA GLU A 17 3.814 5.044 -3.943 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.135 3.556 -5.754 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.655 4.456 -6.020 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.813 6.343 -6.933 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.341 5.874 -6.214 1.00 0.00 H new ATOM 243 N GLY A 18 2.898 7.343 -3.391 1.00 0.00 N ATOM 244 CA GLY A 18 2.484 8.765 -3.302 1.00 0.00 C ATOM 245 C GLY A 18 1.044 8.846 -2.787 1.00 0.00 C ATOM 246 O GLY A 18 0.717 8.271 -1.768 1.00 0.00 O ATOM 0 H GLY A 18 3.605 7.045 -2.718 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.152 9.308 -2.633 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.559 9.239 -4.281 1.00 0.00 H new ATOM 250 N SER A 19 0.214 9.553 -3.506 1.00 0.00 N ATOM 251 CA SER A 19 -1.200 9.679 -3.085 1.00 0.00 C ATOM 252 C SER A 19 -2.059 8.749 -3.890 1.00 0.00 C ATOM 253 O SER A 19 -3.261 8.673 -3.726 1.00 0.00 O ATOM 254 CB SER A 19 -1.637 11.096 -3.337 1.00 0.00 C ATOM 255 OG SER A 19 -2.759 10.971 -4.197 1.00 0.00 O ATOM 0 H SER A 19 0.459 10.046 -4.365 1.00 0.00 H new ATOM 0 HA SER A 19 -1.298 9.426 -2.029 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.902 11.601 -2.408 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.843 11.680 -3.802 1.00 0.00 H new ATOM 0 HG SER A 19 -3.444 10.421 -3.763 1.00 0.00 H new ATOM 261 N ASN A 20 -1.412 8.072 -4.735 1.00 0.00 N ATOM 262 CA ASN A 20 -2.121 7.111 -5.636 1.00 0.00 C ATOM 263 C ASN A 20 -2.426 5.792 -4.913 1.00 0.00 C ATOM 264 O ASN A 20 -1.706 5.379 -4.008 1.00 0.00 O ATOM 265 CB ASN A 20 -1.246 6.831 -6.855 1.00 0.00 C ATOM 266 CG ASN A 20 -1.244 8.063 -7.766 1.00 0.00 C ATOM 267 OD1 ASN A 20 -2.258 8.443 -8.315 1.00 0.00 O ATOM 268 ND2 ASN A 20 -0.128 8.715 -7.950 1.00 0.00 N ATOM 0 H ASN A 20 -0.402 8.122 -4.867 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.067 7.558 -5.942 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.229 6.594 -6.541 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.623 5.964 -7.397 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -0.112 9.538 -8.552 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.728 8.401 -7.492 1.00 0.00 H new ATOM 275 N VAL A 21 -3.492 5.149 -5.332 1.00 0.00 N ATOM 276 CA VAL A 21 -3.878 3.878 -4.685 1.00 0.00 C ATOM 277 C VAL A 21 -3.097 2.703 -5.255 1.00 0.00 C ATOM 278 O VAL A 21 -2.840 2.633 -6.440 1.00 0.00 O ATOM 279 CB VAL A 21 -5.378 3.614 -4.907 1.00 0.00 C ATOM 280 CG1 VAL A 21 -5.668 2.105 -4.898 1.00 0.00 C ATOM 281 CG2 VAL A 21 -6.190 4.236 -3.795 1.00 0.00 C ATOM 0 H VAL A 21 -4.101 5.457 -6.090 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.656 3.971 -3.622 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.648 4.047 -5.870 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.733 1.938 -5.056 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.103 1.621 -5.694 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.374 1.684 -3.937 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.249 4.041 -3.965 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.890 3.804 -2.840 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.017 5.312 -3.776 1.00 0.00 H new ATOM 291 N CYS A 22 -2.735 1.806 -4.389 1.00 0.00 N ATOM 292 CA CYS A 22 -2.107 0.522 -4.889 1.00 0.00 C ATOM 293 C CYS A 22 -3.216 -0.398 -5.425 1.00 0.00 C ATOM 294 O CYS A 22 -4.004 0.020 -6.234 1.00 0.00 O ATOM 295 CB CYS A 22 -1.257 -0.130 -3.793 1.00 0.00 C ATOM 296 SG CYS A 22 0.415 -0.703 -4.272 1.00 0.00 S ATOM 0 H CYS A 22 -2.836 1.886 -3.377 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.421 0.729 -5.711 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.150 0.584 -2.977 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.808 -0.984 -3.399 1.00 0.00 H new ATOM 301 N GLY A 23 -3.243 -1.612 -5.037 1.00 0.00 N ATOM 302 CA GLY A 23 -4.344 -2.466 -5.516 1.00 0.00 C ATOM 303 C GLY A 23 -4.240 -3.874 -4.963 1.00 0.00 C ATOM 304 O GLY A 23 -3.340 -4.611 -5.301 1.00 0.00 O ATOM 0 H GLY A 23 -2.566 -2.056 -4.417 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.298 -2.029 -5.222 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.331 -2.501 -6.605 1.00 0.00 H new ATOM 308 N GLN A 24 -5.161 -4.199 -4.107 1.00 0.00 N ATOM 309 CA GLN A 24 -5.214 -5.587 -3.559 1.00 0.00 C ATOM 310 C GLN A 24 -4.826 -6.574 -4.653 1.00 0.00 C ATOM 311 O GLN A 24 -5.352 -6.535 -5.747 1.00 0.00 O ATOM 312 CB GLN A 24 -6.640 -5.895 -3.086 1.00 0.00 C ATOM 313 CG GLN A 24 -6.638 -7.215 -2.313 1.00 0.00 C ATOM 314 CD GLN A 24 -8.080 -7.690 -2.120 1.00 0.00 C ATOM 315 OE1 GLN A 24 -8.981 -6.902 -1.911 1.00 0.00 O ATOM 316 NE2 GLN A 24 -8.341 -8.968 -2.180 1.00 0.00 N ATOM 0 H GLN A 24 -5.882 -3.567 -3.760 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.523 -5.674 -2.720 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.008 -5.089 -2.452 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.313 -5.961 -3.941 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.065 -7.967 -2.856 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.154 -7.082 -1.345 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.589 -9.634 -2.355 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.297 -9.300 -2.052 1.00 0.00 H new ATOM 325 N GLY A 25 -3.916 -7.433 -4.321 1.00 0.00 N ATOM 326 CA GLY A 25 -3.375 -8.377 -5.329 1.00 0.00 C ATOM 327 C GLY A 25 -1.875 -8.148 -5.412 1.00 0.00 C ATOM 328 O GLY A 25 -1.120 -9.027 -5.775 1.00 0.00 O ATOM 0 H GLY A 25 -3.518 -7.524 -3.386 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.590 -9.407 -5.044 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.842 -8.211 -6.300 1.00 0.00 H new ATOM 332 N ASN A 26 -1.483 -6.941 -5.069 1.00 0.00 N ATOM 333 CA ASN A 26 -0.059 -6.605 -5.038 1.00 0.00 C ATOM 334 C ASN A 26 0.384 -6.484 -3.574 1.00 0.00 C ATOM 335 O ASN A 26 -0.284 -6.978 -2.686 1.00 0.00 O ATOM 336 CB ASN A 26 0.134 -5.274 -5.744 1.00 0.00 C ATOM 337 CG ASN A 26 -1.103 -4.941 -6.582 1.00 0.00 C ATOM 338 OD1 ASN A 26 -1.672 -5.887 -7.282 1.00 0.00 O flip ATOM 339 ND2 ASN A 26 -1.558 -3.814 -6.614 1.00 0.00 N flip ATOM 0 H ASN A 26 -2.111 -6.180 -4.810 1.00 0.00 H new ATOM 0 HA ASN A 26 0.532 -7.375 -5.535 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.310 -4.486 -5.011 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.016 -5.317 -6.383 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.119 -3.071 -6.070 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -2.379 -3.611 -7.185 1.00 0.00 H new ATOM 346 N LYS A 27 1.489 -5.838 -3.346 1.00 0.00 N ATOM 347 CA LYS A 27 1.961 -5.691 -1.930 1.00 0.00 C ATOM 348 C LYS A 27 2.836 -4.438 -1.743 1.00 0.00 C ATOM 349 O LYS A 27 3.990 -4.415 -2.126 1.00 0.00 O ATOM 350 CB LYS A 27 2.785 -6.931 -1.571 1.00 0.00 C ATOM 351 CG LYS A 27 3.034 -6.961 -0.059 1.00 0.00 C ATOM 352 CD LYS A 27 4.220 -7.886 0.248 1.00 0.00 C ATOM 353 CE LYS A 27 4.529 -7.823 1.751 1.00 0.00 C ATOM 354 NZ LYS A 27 3.268 -7.834 2.545 1.00 0.00 N ATOM 0 H LYS A 27 2.081 -5.410 -4.058 1.00 0.00 H new ATOM 0 HA LYS A 27 1.090 -5.588 -1.283 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.258 -7.833 -1.881 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.734 -6.917 -2.106 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.240 -5.955 0.306 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.142 -7.312 0.460 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.985 -8.909 -0.045 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.093 -7.582 -0.329 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.152 -8.671 2.036 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.098 -6.920 1.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.496 -7.825 3.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.702 -6.993 2.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.724 -8.691 2.320 1.00 0.00 H new ATOM 368 N CYS A 28 2.290 -3.428 -1.124 1.00 0.00 N ATOM 369 CA CYS A 28 3.110 -2.212 -0.898 1.00 0.00 C ATOM 370 C CYS A 28 4.040 -2.423 0.266 1.00 0.00 C ATOM 371 O CYS A 28 3.776 -3.218 1.139 1.00 0.00 O ATOM 372 CB CYS A 28 2.250 -1.040 -0.524 1.00 0.00 C ATOM 373 SG CYS A 28 0.650 -0.832 -1.295 1.00 0.00 S ATOM 0 H CYS A 28 1.333 -3.393 -0.773 1.00 0.00 H new ATOM 0 HA CYS A 28 3.651 -2.021 -1.825 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.089 -1.085 0.553 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.827 -0.137 -0.722 1.00 0.00 H new ATOM 378 N ILE A 29 5.104 -1.700 0.249 1.00 0.00 N ATOM 379 CA ILE A 29 6.056 -1.755 1.409 1.00 0.00 C ATOM 380 C ILE A 29 6.474 -0.337 1.822 1.00 0.00 C ATOM 381 O ILE A 29 6.810 0.480 0.988 1.00 0.00 O ATOM 382 CB ILE A 29 7.306 -2.516 0.999 1.00 0.00 C ATOM 383 CG1 ILE A 29 6.958 -3.761 0.141 1.00 0.00 C ATOM 384 CG2 ILE A 29 8.107 -2.925 2.254 1.00 0.00 C ATOM 385 CD1 ILE A 29 6.217 -4.832 0.956 1.00 0.00 C ATOM 0 H ILE A 29 5.371 -1.069 -0.507 1.00 0.00 H new ATOM 0 HA ILE A 29 5.559 -2.251 2.243 1.00 0.00 H new ATOM 0 HB ILE A 29 7.919 -1.858 0.384 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.341 -3.458 -0.705 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.874 -4.186 -0.269 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.002 -3.470 1.953 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.396 -2.032 2.809 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.490 -3.562 2.888 1.00 0.00 H new ATOM 0 HD11 ILE A 29 5.993 -5.686 0.316 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.844 -5.156 1.787 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.287 -4.416 1.344 1.00 0.00 H new ATOM 397 N LEU A 30 6.444 -0.074 3.106 1.00 0.00 N ATOM 398 CA LEU A 30 6.896 1.270 3.585 1.00 0.00 C ATOM 399 C LEU A 30 8.421 1.354 3.546 1.00 0.00 C ATOM 400 O LEU A 30 9.100 0.558 4.163 1.00 0.00 O ATOM 401 CB LEU A 30 6.466 1.483 5.052 1.00 0.00 C ATOM 402 CG LEU A 30 4.980 1.870 5.168 1.00 0.00 C ATOM 403 CD1 LEU A 30 4.689 2.206 6.627 1.00 0.00 C ATOM 404 CD2 LEU A 30 4.661 3.110 4.321 1.00 0.00 C ATOM 0 H LEU A 30 6.132 -0.719 3.832 1.00 0.00 H new ATOM 0 HA LEU A 30 6.449 2.025 2.938 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.648 0.570 5.619 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.080 2.264 5.500 1.00 0.00 H new ATOM 0 HG LEU A 30 4.372 1.037 4.815 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.640 2.484 6.734 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.900 1.336 7.250 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.319 3.038 6.941 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.605 3.359 4.423 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.266 3.950 4.663 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.885 2.903 3.275 1.00 0.00 H new ATOM 416 N GLY A 31 8.936 2.315 2.825 1.00 0.00 N ATOM 417 CA GLY A 31 10.407 2.470 2.782 1.00 0.00 C ATOM 418 C GLY A 31 11.004 1.644 1.653 1.00 0.00 C ATOM 419 O GLY A 31 11.056 0.433 1.728 1.00 0.00 O ATOM 0 H GLY A 31 8.404 2.988 2.273 1.00 0.00 H new ATOM 0 HA2 GLY A 31 10.663 3.521 2.645 1.00 0.00 H new ATOM 0 HA3 GLY A 31 10.838 2.159 3.734 1.00 0.00 H new ATOM 423 N SER A 32 11.446 2.310 0.625 1.00 0.00 N ATOM 424 CA SER A 32 12.062 1.593 -0.472 1.00 0.00 C ATOM 425 C SER A 32 13.500 1.375 -0.125 1.00 0.00 C ATOM 426 O SER A 32 13.824 1.088 0.995 1.00 0.00 O ATOM 427 CB SER A 32 11.923 2.421 -1.759 1.00 0.00 C ATOM 428 OG SER A 32 12.093 1.474 -2.801 1.00 0.00 O ATOM 0 H SER A 32 11.398 3.323 0.516 1.00 0.00 H new ATOM 0 HA SER A 32 11.579 0.630 -0.637 1.00 0.00 H new ATOM 0 HB2 SER A 32 10.949 2.907 -1.817 1.00 0.00 H new ATOM 0 HB3 SER A 32 12.675 3.208 -1.809 1.00 0.00 H new ATOM 0 HG SER A 32 11.252 0.991 -2.945 1.00 0.00 H new ATOM 434 N ASP A 33 14.309 1.633 -1.048 1.00 0.00 N ATOM 435 CA ASP A 33 15.771 1.359 -0.872 1.00 0.00 C ATOM 436 C ASP A 33 16.361 2.376 0.084 1.00 0.00 C ATOM 437 O ASP A 33 17.253 3.134 -0.243 1.00 0.00 O ATOM 438 CB ASP A 33 16.470 1.445 -2.232 1.00 0.00 C ATOM 439 CG ASP A 33 16.504 2.898 -2.709 1.00 0.00 C ATOM 440 OD1 ASP A 33 15.439 3.381 -3.053 1.00 0.00 O ATOM 441 OD2 ASP A 33 17.596 3.443 -2.702 1.00 0.00 O ATOM 0 H ASP A 33 14.050 2.031 -1.951 1.00 0.00 H new ATOM 0 HA ASP A 33 15.914 0.360 -0.461 1.00 0.00 H new ATOM 0 HB2 ASP A 33 17.485 1.055 -2.154 1.00 0.00 H new ATOM 0 HB3 ASP A 33 15.945 0.826 -2.960 1.00 0.00 H new ATOM 446 N GLY A 34 15.845 2.339 1.261 1.00 0.00 N ATOM 447 CA GLY A 34 16.270 3.296 2.288 1.00 0.00 C ATOM 448 C GLY A 34 15.526 4.599 2.071 1.00 0.00 C ATOM 449 O GLY A 34 16.021 5.652 2.422 1.00 0.00 O ATOM 0 H GLY A 34 15.133 1.673 1.560 1.00 0.00 H new ATOM 0 HA2 GLY A 34 16.061 2.902 3.282 1.00 0.00 H new ATOM 0 HA3 GLY A 34 17.346 3.460 2.230 1.00 0.00 H new ATOM 453 N GLU A 35 14.334 4.507 1.489 1.00 0.00 N ATOM 454 CA GLU A 35 13.589 5.739 1.199 1.00 0.00 C ATOM 455 C GLU A 35 12.167 5.687 1.720 1.00 0.00 C ATOM 456 O GLU A 35 11.913 5.414 2.874 1.00 0.00 O ATOM 457 CB GLU A 35 13.554 5.945 -0.313 1.00 0.00 C ATOM 458 CG GLU A 35 14.979 5.896 -0.875 1.00 0.00 C ATOM 459 CD GLU A 35 14.917 5.916 -2.404 1.00 0.00 C ATOM 460 OE1 GLU A 35 13.836 5.656 -2.906 1.00 0.00 O ATOM 461 OE2 GLU A 35 15.955 6.191 -2.984 1.00 0.00 O ATOM 0 H GLU A 35 13.875 3.638 1.217 1.00 0.00 H new ATOM 0 HA GLU A 35 14.096 6.563 1.701 1.00 0.00 H new ATOM 0 HB2 GLU A 35 12.942 5.174 -0.781 1.00 0.00 H new ATOM 0 HB3 GLU A 35 13.093 6.904 -0.548 1.00 0.00 H new ATOM 0 HG2 GLU A 35 15.556 6.746 -0.511 1.00 0.00 H new ATOM 0 HG3 GLU A 35 15.488 4.995 -0.531 1.00 0.00 H new ATOM 468 N LYS A 36 11.296 5.992 0.837 1.00 0.00 N ATOM 469 CA LYS A 36 9.849 6.085 1.171 1.00 0.00 C ATOM 470 C LYS A 36 9.070 4.822 0.792 1.00 0.00 C ATOM 471 O LYS A 36 9.625 3.781 0.554 1.00 0.00 O ATOM 472 CB LYS A 36 9.253 7.271 0.414 1.00 0.00 C ATOM 473 CG LYS A 36 10.073 8.525 0.714 1.00 0.00 C ATOM 474 CD LYS A 36 9.437 9.720 0.004 1.00 0.00 C ATOM 475 CE LYS A 36 10.081 11.009 0.513 1.00 0.00 C ATOM 476 NZ LYS A 36 11.460 10.741 1.006 1.00 0.00 N ATOM 0 H LYS A 36 11.518 6.190 -0.139 1.00 0.00 H new ATOM 0 HA LYS A 36 9.767 6.209 2.251 1.00 0.00 H new ATOM 0 HB2 LYS A 36 9.253 7.070 -0.657 1.00 0.00 H new ATOM 0 HB3 LYS A 36 8.215 7.422 0.710 1.00 0.00 H new ATOM 0 HG2 LYS A 36 10.110 8.702 1.789 1.00 0.00 H new ATOM 0 HG3 LYS A 36 11.101 8.391 0.378 1.00 0.00 H new ATOM 0 HD2 LYS A 36 9.573 9.632 -1.074 1.00 0.00 H new ATOM 0 HD3 LYS A 36 8.363 9.738 0.189 1.00 0.00 H new ATOM 0 HE2 LYS A 36 10.111 11.748 -0.287 1.00 0.00 H new ATOM 0 HE3 LYS A 36 9.477 11.432 1.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 11.962 11.642 1.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 11.412 10.232 1.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 11.971 10.161 0.310 1.00 0.00 H new ATOM 490 N ASN A 37 7.776 4.971 0.735 1.00 0.00 N ATOM 491 CA ASN A 37 6.901 3.824 0.364 1.00 0.00 C ATOM 492 C ASN A 37 7.137 3.384 -1.079 1.00 0.00 C ATOM 493 O ASN A 37 7.757 4.082 -1.856 1.00 0.00 O ATOM 494 CB ASN A 37 5.443 4.266 0.501 1.00 0.00 C ATOM 495 CG ASN A 37 5.346 5.369 1.558 1.00 0.00 C ATOM 496 OD1 ASN A 37 6.128 5.429 2.484 1.00 0.00 O ATOM 497 ND2 ASN A 37 4.400 6.264 1.455 1.00 0.00 N ATOM 0 H ASN A 37 7.284 5.843 0.931 1.00 0.00 H new ATOM 0 HA ASN A 37 7.130 2.987 1.023 1.00 0.00 H new ATOM 0 HB2 ASN A 37 5.070 4.630 -0.456 1.00 0.00 H new ATOM 0 HB3 ASN A 37 4.819 3.418 0.785 1.00 0.00 H new ATOM 0 HD21 ASN A 37 4.323 7.006 2.150 1.00 0.00 H new ATOM 0 HD22 ASN A 37 3.739 6.220 0.680 1.00 0.00 H new ATOM 504 N GLN A 38 6.626 2.228 -1.399 1.00 0.00 N ATOM 505 CA GLN A 38 6.745 1.726 -2.779 1.00 0.00 C ATOM 506 C GLN A 38 5.703 0.640 -3.027 1.00 0.00 C ATOM 507 O GLN A 38 5.499 -0.233 -2.205 1.00 0.00 O ATOM 508 CB GLN A 38 8.138 1.149 -3.013 1.00 0.00 C ATOM 509 CG GLN A 38 8.205 0.600 -4.444 1.00 0.00 C ATOM 510 CD GLN A 38 9.658 0.283 -4.802 1.00 0.00 C ATOM 511 OE1 GLN A 38 10.384 -0.312 -4.029 1.00 0.00 O ATOM 512 NE2 GLN A 38 10.122 0.659 -5.962 1.00 0.00 N ATOM 0 H GLN A 38 6.130 1.612 -0.754 1.00 0.00 H new ATOM 0 HA GLN A 38 6.580 2.556 -3.466 1.00 0.00 H new ATOM 0 HB2 GLN A 38 8.896 1.919 -2.867 1.00 0.00 H new ATOM 0 HB3 GLN A 38 8.345 0.357 -2.294 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.594 -0.299 -4.529 1.00 0.00 H new ATOM 0 HG3 GLN A 38 7.798 1.330 -5.144 1.00 0.00 H new ATOM 0 HE21 GLN A 38 9.518 1.158 -6.615 1.00 0.00 H new ATOM 0 HE22 GLN A 38 11.088 0.453 -6.216 1.00 0.00 H new ATOM 521 N CYS A 39 5.070 0.717 -4.154 1.00 0.00 N ATOM 522 CA CYS A 39 4.030 -0.288 -4.483 1.00 0.00 C ATOM 523 C CYS A 39 4.633 -1.457 -5.246 1.00 0.00 C ATOM 524 O CYS A 39 5.007 -1.300 -6.392 1.00 0.00 O ATOM 525 CB CYS A 39 3.020 0.369 -5.414 1.00 0.00 C ATOM 526 SG CYS A 39 1.453 0.965 -4.744 1.00 0.00 S ATOM 0 H CYS A 39 5.226 1.432 -4.864 1.00 0.00 H new ATOM 0 HA CYS A 39 3.578 -0.642 -3.556 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.516 1.216 -5.889 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.787 -0.347 -6.202 1.00 0.00 H new ATOM 531 N VAL A 40 4.734 -2.599 -4.614 1.00 0.00 N ATOM 532 CA VAL A 40 5.252 -3.789 -5.374 1.00 0.00 C ATOM 533 C VAL A 40 4.362 -4.990 -5.186 1.00 0.00 C ATOM 534 O VAL A 40 3.628 -5.093 -4.246 1.00 0.00 O ATOM 535 CB VAL A 40 6.650 -4.135 -4.913 1.00 0.00 C ATOM 536 CG1 VAL A 40 6.651 -4.280 -3.394 1.00 0.00 C ATOM 537 CG2 VAL A 40 7.095 -5.448 -5.557 1.00 0.00 C ATOM 0 H VAL A 40 4.491 -2.763 -3.637 1.00 0.00 H new ATOM 0 HA VAL A 40 5.264 -3.524 -6.431 1.00 0.00 H new ATOM 0 HB VAL A 40 7.340 -3.344 -5.207 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.656 -4.530 -3.053 1.00 0.00 H new ATOM 0 HG12 VAL A 40 6.336 -3.341 -2.939 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.962 -5.073 -3.104 1.00 0.00 H new ATOM 0 HG21 VAL A 40 8.103 -5.694 -5.223 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.411 -6.246 -5.267 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.089 -5.342 -6.642 1.00 0.00 H new ATOM 547 N THR A 41 4.459 -5.867 -6.107 1.00 0.00 N ATOM 548 CA THR A 41 3.629 -7.085 -6.057 1.00 0.00 C ATOM 549 C THR A 41 4.117 -8.058 -4.979 1.00 0.00 C ATOM 550 O THR A 41 5.283 -8.109 -4.657 1.00 0.00 O ATOM 551 CB THR A 41 3.679 -7.777 -7.416 1.00 0.00 C ATOM 552 OG1 THR A 41 2.737 -8.836 -7.324 1.00 0.00 O ATOM 553 CG2 THR A 41 5.024 -8.465 -7.633 1.00 0.00 C ATOM 0 H THR A 41 5.085 -5.801 -6.910 1.00 0.00 H new ATOM 0 HA THR A 41 2.609 -6.792 -5.810 1.00 0.00 H new ATOM 0 HB THR A 41 3.498 -7.052 -8.210 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.714 -9.328 -8.171 1.00 0.00 H new ATOM 0 HG21 THR A 41 5.031 -8.950 -8.609 1.00 0.00 H new ATOM 0 HG22 THR A 41 5.823 -7.725 -7.590 1.00 0.00 H new ATOM 0 HG23 THR A 41 5.180 -9.213 -6.855 1.00 0.00 H new ATOM 561 N GLY A 42 3.202 -8.819 -4.454 1.00 0.00 N ATOM 562 CA GLY A 42 3.582 -9.804 -3.404 1.00 0.00 C ATOM 563 C GLY A 42 2.339 -10.302 -2.664 1.00 0.00 C ATOM 564 O GLY A 42 1.294 -10.485 -3.257 1.00 0.00 O ATOM 0 H GLY A 42 2.213 -8.804 -4.703 1.00 0.00 H new ATOM 0 HA2 GLY A 42 4.104 -10.646 -3.858 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.273 -9.344 -2.698 1.00 0.00 H new ATOM 568 N GLU A 43 2.488 -10.513 -1.379 1.00 0.00 N ATOM 569 CA GLU A 43 1.333 -10.992 -0.559 1.00 0.00 C ATOM 570 C GLU A 43 1.034 -9.987 0.558 1.00 0.00 C ATOM 571 O GLU A 43 1.705 -9.965 1.572 1.00 0.00 O ATOM 572 CB GLU A 43 1.696 -12.351 0.058 1.00 0.00 C ATOM 573 CG GLU A 43 0.631 -13.388 -0.319 1.00 0.00 C ATOM 574 CD GLU A 43 0.845 -14.655 0.512 1.00 0.00 C ATOM 575 OE1 GLU A 43 1.002 -14.495 1.712 1.00 0.00 O ATOM 576 OE2 GLU A 43 0.840 -15.711 -0.100 1.00 0.00 O ATOM 0 H GLU A 43 3.357 -10.375 -0.864 1.00 0.00 H new ATOM 0 HA GLU A 43 0.450 -11.091 -1.191 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.674 -12.674 -0.298 1.00 0.00 H new ATOM 0 HB3 GLU A 43 1.765 -12.263 1.142 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -0.366 -12.985 -0.139 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.694 -13.621 -1.382 1.00 0.00 H new ATOM 583 N GLY A 44 0.033 -9.170 0.341 1.00 0.00 N ATOM 584 CA GLY A 44 -0.334 -8.148 1.369 1.00 0.00 C ATOM 585 C GLY A 44 -1.819 -8.249 1.708 1.00 0.00 C ATOM 586 O GLY A 44 -2.421 -9.293 1.557 1.00 0.00 O ATOM 0 H GLY A 44 -0.544 -9.166 -0.500 1.00 0.00 H new ATOM 0 HA2 GLY A 44 0.263 -8.297 2.269 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.106 -7.149 0.997 1.00 0.00 H new ATOM 590 N THR A 45 -2.377 -7.160 2.169 1.00 0.00 N ATOM 591 CA THR A 45 -3.823 -7.171 2.518 1.00 0.00 C ATOM 592 C THR A 45 -4.462 -5.798 2.173 1.00 0.00 C ATOM 593 O THR A 45 -3.789 -4.785 2.200 1.00 0.00 O ATOM 594 CB THR A 45 -3.941 -7.460 4.017 1.00 0.00 C ATOM 595 OG1 THR A 45 -4.816 -8.576 4.110 1.00 0.00 O ATOM 596 CG2 THR A 45 -4.649 -6.335 4.792 1.00 0.00 C ATOM 0 H THR A 45 -1.897 -6.272 2.317 1.00 0.00 H new ATOM 0 HA THR A 45 -4.350 -7.937 1.949 1.00 0.00 H new ATOM 0 HB THR A 45 -2.940 -7.595 4.428 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.937 -8.819 5.052 1.00 0.00 H new ATOM 0 HG21 THR A 45 -4.702 -6.598 5.848 1.00 0.00 H new ATOM 0 HG22 THR A 45 -4.090 -5.406 4.677 1.00 0.00 H new ATOM 0 HG23 THR A 45 -5.657 -6.202 4.400 1.00 0.00 H new ATOM 604 N PRO A 46 -5.754 -5.789 1.854 1.00 0.00 N ATOM 605 CA PRO A 46 -6.463 -4.533 1.572 1.00 0.00 C ATOM 606 C PRO A 46 -6.614 -3.682 2.837 1.00 0.00 C ATOM 607 O PRO A 46 -6.849 -4.201 3.911 1.00 0.00 O ATOM 608 CB PRO A 46 -7.854 -4.972 1.089 1.00 0.00 C ATOM 609 CG PRO A 46 -7.981 -6.495 1.379 1.00 0.00 C ATOM 610 CD PRO A 46 -6.584 -7.005 1.729 1.00 0.00 C ATOM 0 HA PRO A 46 -5.923 -3.927 0.844 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.635 -4.415 1.607 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -7.973 -4.772 0.024 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -8.673 -6.674 2.202 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -8.376 -7.021 0.510 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -6.593 -7.574 2.659 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -6.200 -7.667 0.953 1.00 0.00 H new ATOM 618 N GLU A 47 -6.477 -2.392 2.687 1.00 0.00 N ATOM 619 CA GLU A 47 -6.642 -1.501 3.857 1.00 0.00 C ATOM 620 C GLU A 47 -8.101 -1.616 4.398 1.00 0.00 C ATOM 621 O GLU A 47 -9.033 -1.296 3.686 1.00 0.00 O ATOM 622 CB GLU A 47 -6.378 -0.062 3.398 1.00 0.00 C ATOM 623 CG GLU A 47 -6.189 0.842 4.619 1.00 0.00 C ATOM 624 CD GLU A 47 -7.538 1.054 5.309 1.00 0.00 C ATOM 625 OE1 GLU A 47 -8.439 1.495 4.614 1.00 0.00 O ATOM 626 OE2 GLU A 47 -7.593 0.764 6.493 1.00 0.00 O ATOM 0 H GLU A 47 -6.259 -1.924 1.807 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.948 -1.781 4.649 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.490 -0.028 2.767 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -7.212 0.296 2.794 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -5.480 0.390 5.313 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -5.770 1.801 4.314 1.00 0.00 H new ATOM 633 N PRO A 48 -8.289 -2.069 5.649 1.00 0.00 N ATOM 634 CA PRO A 48 -9.648 -2.281 6.175 1.00 0.00 C ATOM 635 C PRO A 48 -10.461 -0.985 6.172 1.00 0.00 C ATOM 636 O PRO A 48 -9.999 0.044 5.719 1.00 0.00 O ATOM 637 CB PRO A 48 -9.453 -2.769 7.619 1.00 0.00 C ATOM 638 CG PRO A 48 -7.925 -2.772 7.910 1.00 0.00 C ATOM 639 CD PRO A 48 -7.206 -2.369 6.612 1.00 0.00 C ATOM 0 HA PRO A 48 -10.197 -2.994 5.560 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -9.975 -2.116 8.318 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -9.869 -3.768 7.745 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -7.686 -2.074 8.713 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -7.599 -3.759 8.238 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -6.566 -1.501 6.769 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -6.567 -3.174 6.249 1.00 0.00 H new ATOM 647 N GLN A 49 -11.661 -1.066 6.684 1.00 0.00 N ATOM 648 CA GLN A 49 -12.526 0.147 6.727 1.00 0.00 C ATOM 649 C GLN A 49 -11.770 1.319 7.355 1.00 0.00 C ATOM 650 O GLN A 49 -11.946 2.413 6.843 1.00 0.00 O ATOM 651 CB GLN A 49 -13.768 -0.163 7.568 1.00 0.00 C ATOM 652 CG GLN A 49 -13.367 -0.249 9.042 1.00 0.00 C ATOM 653 CD GLN A 49 -14.403 -1.080 9.802 1.00 0.00 C ATOM 654 OE1 GLN A 49 -14.069 -1.992 10.532 1.00 0.00 O ATOM 655 NE2 GLN A 49 -15.670 -0.798 9.659 1.00 0.00 N ATOM 656 OXT GLN A 49 -11.059 1.055 8.311 1.00 0.00 O ATOM 0 H GLN A 49 -12.076 -1.913 7.071 1.00 0.00 H new ATOM 0 HA GLN A 49 -12.814 0.420 5.712 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -14.520 0.613 7.428 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -14.216 -1.103 7.245 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -12.380 -0.703 9.136 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -13.300 0.751 9.471 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -15.956 -0.033 9.048 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -16.373 -1.342 10.159 1.00 0.00 H new TER 665 GLN A 49