USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=12 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 Single : A 1 VAL N :NH3+ -162:sc= -0.27 (180deg=-0.888) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0834 USER MOD Single : A 7 THR OG1 : rot -7:sc= 0.584! USER MOD Single : A 9 SER OG : rot -104:sc= 0.642 USER MOD Single : A 11 GLN : amide:sc= -7.9! C(o=-7.9!,f=-9.3!) USER MOD Single : A 12 ASN :FLIP amide:sc= -4.85! C(o=-5.7!,f=-4.9!) USER MOD Single : A 19 SER OG : rot 62:sc= 0.425! USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.042) USER MOD Single : A 24 GLN :FLIP amide:sc= -0.506 F(o=-1.7,f=-0.51) USER MOD Single : A 26 ASN : amide:sc= -3.07! C(o=-3.1!,f=-4!) USER MOD Single : A 27 LYS NZ :NH3+ -167:sc= -2.09 (180deg=-2.64!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -1.3! C(o=-1.3!,f=-8!) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.662 USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -14.536 4.763 -6.318 1.00 0.00 N ATOM 2 CA VAL A 1 -14.268 5.487 -5.044 1.00 0.00 C ATOM 3 C VAL A 1 -12.817 5.263 -4.620 1.00 0.00 C ATOM 4 O VAL A 1 -12.258 4.210 -4.850 1.00 0.00 O ATOM 5 CB VAL A 1 -15.193 4.983 -3.935 1.00 0.00 C ATOM 6 CG1 VAL A 1 -15.322 6.061 -2.858 1.00 0.00 C ATOM 7 CG2 VAL A 1 -16.572 4.689 -4.524 1.00 0.00 C ATOM 0 H1 VAL A 1 -15.395 5.147 -6.761 1.00 0.00 H new ATOM 0 H2 VAL A 1 -13.729 4.885 -6.963 1.00 0.00 H new ATOM 0 H3 VAL A 1 -14.671 3.751 -6.120 1.00 0.00 H new ATOM 0 HA VAL A 1 -14.450 6.549 -5.207 1.00 0.00 H new ATOM 0 HB VAL A 1 -14.781 4.074 -3.497 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -15.981 5.706 -2.065 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -14.338 6.279 -2.442 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -15.739 6.967 -3.298 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -17.235 4.329 -3.737 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -16.984 5.600 -4.957 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -16.482 3.927 -5.299 1.00 0.00 H new ATOM 19 N VAL A 2 -12.238 6.259 -4.010 1.00 0.00 N ATOM 20 CA VAL A 2 -10.827 6.116 -3.557 1.00 0.00 C ATOM 21 C VAL A 2 -10.784 5.426 -2.191 1.00 0.00 C ATOM 22 O VAL A 2 -11.801 5.261 -1.546 1.00 0.00 O ATOM 23 CB VAL A 2 -10.195 7.511 -3.450 1.00 0.00 C ATOM 24 CG1 VAL A 2 -8.663 7.389 -3.402 1.00 0.00 C ATOM 25 CG2 VAL A 2 -10.597 8.335 -4.674 1.00 0.00 C ATOM 0 H VAL A 2 -12.676 7.158 -3.807 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.273 5.511 -4.275 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.544 7.998 -2.540 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.221 8.383 -3.326 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.372 6.795 -2.535 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.308 6.903 -4.311 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.152 9.328 -4.606 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.243 7.840 -5.578 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.683 8.425 -4.711 1.00 0.00 H new ATOM 35 N TYR A 3 -9.604 5.041 -1.780 1.00 0.00 N ATOM 36 CA TYR A 3 -9.464 4.348 -0.465 1.00 0.00 C ATOM 37 C TYR A 3 -8.805 5.272 0.560 1.00 0.00 C ATOM 38 O TYR A 3 -8.679 6.461 0.343 1.00 0.00 O ATOM 39 CB TYR A 3 -8.589 3.102 -0.663 1.00 0.00 C ATOM 40 CG TYR A 3 -9.455 1.956 -1.191 1.00 0.00 C ATOM 41 CD1 TYR A 3 -9.674 1.809 -2.545 1.00 0.00 C ATOM 42 CD2 TYR A 3 -10.016 1.046 -0.320 1.00 0.00 C ATOM 43 CE1 TYR A 3 -10.439 0.764 -3.022 1.00 0.00 C ATOM 44 CE2 TYR A 3 -10.782 0.002 -0.797 1.00 0.00 C ATOM 45 CZ TYR A 3 -10.999 -0.147 -2.153 1.00 0.00 C ATOM 46 OH TYR A 3 -11.765 -1.191 -2.632 1.00 0.00 O ATOM 0 H TYR A 3 -8.734 5.176 -2.296 1.00 0.00 H new ATOM 0 HA TYR A 3 -10.451 4.069 -0.096 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.783 3.317 -1.364 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.123 2.817 0.280 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -9.243 2.517 -3.237 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.855 1.151 0.743 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -10.600 0.659 -4.085 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -11.215 -0.704 -0.104 1.00 0.00 H new ATOM 0 HH TYR A 3 -12.080 -1.737 -1.882 1.00 0.00 H new ATOM 56 N THR A 4 -8.401 4.701 1.657 1.00 0.00 N ATOM 57 CA THR A 4 -7.726 5.507 2.702 1.00 0.00 C ATOM 58 C THR A 4 -6.226 5.353 2.529 1.00 0.00 C ATOM 59 O THR A 4 -5.790 4.629 1.673 1.00 0.00 O ATOM 60 CB THR A 4 -8.131 4.969 4.076 1.00 0.00 C ATOM 61 OG1 THR A 4 -8.429 3.596 3.860 1.00 0.00 O ATOM 62 CG2 THR A 4 -9.445 5.584 4.552 1.00 0.00 C ATOM 0 H THR A 4 -8.510 3.710 1.874 1.00 0.00 H new ATOM 0 HA THR A 4 -8.008 6.556 2.619 1.00 0.00 H new ATOM 0 HB THR A 4 -7.342 5.176 4.799 1.00 0.00 H new ATOM 0 HG1 THR A 4 -8.697 3.182 4.707 1.00 0.00 H new ATOM 0 HG21 THR A 4 -9.703 5.180 5.531 1.00 0.00 H new ATOM 0 HG22 THR A 4 -9.335 6.666 4.624 1.00 0.00 H new ATOM 0 HG23 THR A 4 -10.237 5.346 3.841 1.00 0.00 H new ATOM 70 N ASP A 5 -5.461 6.036 3.317 1.00 0.00 N ATOM 71 CA ASP A 5 -3.998 5.845 3.206 1.00 0.00 C ATOM 72 C ASP A 5 -3.568 4.728 4.141 1.00 0.00 C ATOM 73 O ASP A 5 -4.241 4.423 5.106 1.00 0.00 O ATOM 74 CB ASP A 5 -3.272 7.120 3.604 1.00 0.00 C ATOM 75 CG ASP A 5 -4.015 8.341 3.051 1.00 0.00 C ATOM 76 OD1 ASP A 5 -5.199 8.429 3.329 1.00 0.00 O ATOM 77 OD2 ASP A 5 -3.352 9.118 2.383 1.00 0.00 O ATOM 0 H ASP A 5 -5.774 6.705 4.020 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.751 5.593 2.175 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.205 7.186 4.690 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.251 7.101 3.222 1.00 0.00 H new ATOM 82 N CYS A 6 -2.463 4.145 3.841 1.00 0.00 N ATOM 83 CA CYS A 6 -1.950 3.079 4.698 1.00 0.00 C ATOM 84 C CYS A 6 -1.349 3.654 5.969 1.00 0.00 C ATOM 85 O CYS A 6 -1.105 4.840 6.066 1.00 0.00 O ATOM 86 CB CYS A 6 -0.833 2.392 3.936 1.00 0.00 C ATOM 87 SG CYS A 6 -0.719 2.699 2.165 1.00 0.00 S ATOM 0 H CYS A 6 -1.888 4.366 3.028 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.761 2.399 4.960 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.113 2.687 4.389 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.937 1.317 4.085 1.00 0.00 H new ATOM 92 N THR A 7 -1.128 2.791 6.915 1.00 0.00 N ATOM 93 CA THR A 7 -0.495 3.231 8.189 1.00 0.00 C ATOM 94 C THR A 7 0.645 2.299 8.526 1.00 0.00 C ATOM 95 O THR A 7 1.287 2.418 9.548 1.00 0.00 O ATOM 96 CB THR A 7 -1.539 3.208 9.308 1.00 0.00 C ATOM 97 OG1 THR A 7 -0.803 3.403 10.506 1.00 0.00 O ATOM 98 CG2 THR A 7 -2.168 1.820 9.453 1.00 0.00 C ATOM 0 H THR A 7 -1.358 1.798 6.864 1.00 0.00 H new ATOM 0 HA THR A 7 -0.110 4.245 8.081 1.00 0.00 H new ATOM 0 HB THR A 7 -2.313 3.948 9.104 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.156 3.384 10.307 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.905 1.837 10.256 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.655 1.542 8.519 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.392 1.092 9.688 1.00 0.00 H new ATOM 106 N GLU A 8 0.859 1.406 7.635 1.00 0.00 N ATOM 107 CA GLU A 8 1.936 0.402 7.805 1.00 0.00 C ATOM 108 C GLU A 8 2.272 -0.245 6.473 1.00 0.00 C ATOM 109 O GLU A 8 1.498 -0.205 5.537 1.00 0.00 O ATOM 110 CB GLU A 8 1.448 -0.683 8.770 1.00 0.00 C ATOM 111 CG GLU A 8 2.165 -0.547 10.111 1.00 0.00 C ATOM 112 CD GLU A 8 3.558 -1.170 10.010 1.00 0.00 C ATOM 113 OE1 GLU A 8 3.623 -2.272 9.489 1.00 0.00 O ATOM 114 OE2 GLU A 8 4.480 -0.509 10.460 1.00 0.00 O ATOM 0 H GLU A 8 0.326 1.318 6.770 1.00 0.00 H new ATOM 0 HA GLU A 8 2.826 0.896 8.196 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.371 -0.597 8.913 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.635 -1.670 8.346 1.00 0.00 H new ATOM 0 HG2 GLU A 8 2.244 0.504 10.388 1.00 0.00 H new ATOM 0 HG3 GLU A 8 1.590 -1.041 10.895 1.00 0.00 H new ATOM 121 N SER A 9 3.415 -0.843 6.425 1.00 0.00 N ATOM 122 CA SER A 9 3.855 -1.493 5.191 1.00 0.00 C ATOM 123 C SER A 9 3.139 -2.834 5.012 1.00 0.00 C ATOM 124 O SER A 9 2.707 -3.442 5.972 1.00 0.00 O ATOM 125 CB SER A 9 5.345 -1.707 5.335 1.00 0.00 C ATOM 126 OG SER A 9 5.712 -0.848 6.403 1.00 0.00 O ATOM 0 H SER A 9 4.070 -0.907 7.205 1.00 0.00 H new ATOM 0 HA SER A 9 3.625 -0.884 4.317 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.579 -2.747 5.561 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.876 -1.453 4.417 1.00 0.00 H new ATOM 0 HG SER A 9 6.163 -0.055 6.045 1.00 0.00 H new ATOM 132 N GLY A 10 3.029 -3.268 3.786 1.00 0.00 N ATOM 133 CA GLY A 10 2.332 -4.572 3.529 1.00 0.00 C ATOM 134 C GLY A 10 0.850 -4.378 3.145 1.00 0.00 C ATOM 135 O GLY A 10 0.316 -5.141 2.366 1.00 0.00 O ATOM 0 H GLY A 10 3.384 -2.788 2.959 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.846 -5.104 2.729 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.395 -5.197 4.420 1.00 0.00 H new ATOM 139 N GLN A 11 0.215 -3.375 3.696 1.00 0.00 N ATOM 140 CA GLN A 11 -1.239 -3.167 3.379 1.00 0.00 C ATOM 141 C GLN A 11 -1.466 -3.146 1.859 1.00 0.00 C ATOM 142 O GLN A 11 -0.538 -3.344 1.099 1.00 0.00 O ATOM 143 CB GLN A 11 -1.704 -1.860 4.009 1.00 0.00 C ATOM 144 CG GLN A 11 -2.082 -2.143 5.466 1.00 0.00 C ATOM 145 CD GLN A 11 -2.063 -0.840 6.263 1.00 0.00 C ATOM 146 OE1 GLN A 11 -3.065 -0.415 6.804 1.00 0.00 O ATOM 147 NE2 GLN A 11 -0.944 -0.181 6.365 1.00 0.00 N ATOM 0 H GLN A 11 0.627 -2.700 4.340 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.819 -3.993 3.790 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.914 -1.111 3.959 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.559 -1.458 3.465 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.072 -2.596 5.514 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -1.383 -2.857 5.901 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -0.101 -0.534 5.912 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -0.911 0.688 6.897 1.00 0.00 H new ATOM 156 N ASN A 12 -2.697 -2.901 1.435 1.00 0.00 N ATOM 157 CA ASN A 12 -2.970 -2.959 -0.039 1.00 0.00 C ATOM 158 C ASN A 12 -3.987 -1.943 -0.517 1.00 0.00 C ATOM 159 O ASN A 12 -3.668 -1.082 -1.297 1.00 0.00 O ATOM 160 CB ASN A 12 -3.485 -4.360 -0.379 1.00 0.00 C ATOM 161 CG ASN A 12 -2.380 -5.162 -1.064 1.00 0.00 C ATOM 162 OD1 ASN A 12 -2.706 -6.047 -1.967 1.00 0.00 O flip ATOM 163 ND2 ASN A 12 -1.211 -4.991 -0.784 1.00 0.00 N flip ATOM 0 H ASN A 12 -3.495 -2.672 2.028 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.033 -2.725 -0.544 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.808 -4.869 0.529 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -4.355 -4.290 -1.032 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.951 -4.301 -0.079 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.489 -5.537 -1.253 1.00 0.00 H new ATOM 170 N LEU A 13 -5.175 -2.058 -0.079 1.00 0.00 N ATOM 171 CA LEU A 13 -6.186 -1.124 -0.598 1.00 0.00 C ATOM 172 C LEU A 13 -6.027 0.233 0.058 1.00 0.00 C ATOM 173 O LEU A 13 -6.974 0.804 0.555 1.00 0.00 O ATOM 174 CB LEU A 13 -7.591 -1.671 -0.336 1.00 0.00 C ATOM 175 CG LEU A 13 -7.829 -2.896 -1.236 1.00 0.00 C ATOM 176 CD1 LEU A 13 -9.178 -3.533 -0.889 1.00 0.00 C ATOM 177 CD2 LEU A 13 -7.844 -2.478 -2.717 1.00 0.00 C ATOM 0 H LEU A 13 -5.499 -2.742 0.605 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.045 -1.015 -1.673 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.697 -1.948 0.713 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.338 -0.904 -0.540 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.023 -3.610 -1.071 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.346 -4.401 -1.527 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -9.175 -3.846 0.155 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.975 -2.807 -1.048 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.013 -3.356 -3.341 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.643 -1.755 -2.883 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.887 -2.027 -2.977 1.00 0.00 H new ATOM 189 N CYS A 14 -4.811 0.715 0.044 1.00 0.00 N ATOM 190 CA CYS A 14 -4.538 2.047 0.602 1.00 0.00 C ATOM 191 C CYS A 14 -3.847 2.877 -0.447 1.00 0.00 C ATOM 192 O CYS A 14 -4.025 2.660 -1.623 1.00 0.00 O ATOM 193 CB CYS A 14 -3.579 1.892 1.765 1.00 0.00 C ATOM 194 SG CYS A 14 -1.919 1.312 1.362 1.00 0.00 S ATOM 0 H CYS A 14 -3.998 0.230 -0.336 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.469 2.517 0.919 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.492 2.856 2.267 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.019 1.198 2.481 1.00 0.00 H new ATOM 199 N LEU A 15 -3.065 3.800 0.009 1.00 0.00 N ATOM 200 CA LEU A 15 -2.269 4.627 -0.931 1.00 0.00 C ATOM 201 C LEU A 15 -0.806 4.393 -0.668 1.00 0.00 C ATOM 202 O LEU A 15 -0.314 4.694 0.401 1.00 0.00 O ATOM 203 CB LEU A 15 -2.602 6.084 -0.723 1.00 0.00 C ATOM 204 CG LEU A 15 -4.096 6.239 -0.903 1.00 0.00 C ATOM 205 CD1 LEU A 15 -4.482 7.672 -0.609 1.00 0.00 C ATOM 206 CD2 LEU A 15 -4.489 5.873 -2.336 1.00 0.00 C ATOM 0 H LEU A 15 -2.939 4.022 0.997 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.503 4.352 -1.960 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.300 6.408 0.273 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.063 6.706 -1.437 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.619 5.573 -0.217 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.558 7.793 -0.736 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.208 7.919 0.417 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.959 8.338 -1.295 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.566 5.987 -2.458 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.973 6.532 -3.034 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.208 4.839 -2.537 1.00 0.00 H new ATOM 218 N CYS A 16 -0.132 3.868 -1.649 1.00 0.00 N ATOM 219 CA CYS A 16 1.311 3.528 -1.433 1.00 0.00 C ATOM 220 C CYS A 16 2.187 4.166 -2.498 1.00 0.00 C ATOM 221 O CYS A 16 3.320 3.775 -2.691 1.00 0.00 O ATOM 222 CB CYS A 16 1.470 2.010 -1.471 1.00 0.00 C ATOM 223 SG CYS A 16 0.038 1.015 -0.939 1.00 0.00 S ATOM 0 H CYS A 16 -0.503 3.660 -2.576 1.00 0.00 H new ATOM 0 HA CYS A 16 1.626 3.915 -0.464 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.723 1.721 -2.491 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.320 1.743 -0.844 1.00 0.00 H new ATOM 228 N GLU A 17 1.645 5.135 -3.164 1.00 0.00 N ATOM 229 CA GLU A 17 2.434 5.846 -4.197 1.00 0.00 C ATOM 230 C GLU A 17 1.905 7.275 -4.328 1.00 0.00 C ATOM 231 O GLU A 17 1.090 7.566 -5.183 1.00 0.00 O ATOM 232 CB GLU A 17 2.279 5.108 -5.541 1.00 0.00 C ATOM 233 CG GLU A 17 3.553 4.318 -5.851 1.00 0.00 C ATOM 234 CD GLU A 17 4.612 5.266 -6.417 1.00 0.00 C ATOM 235 OE1 GLU A 17 4.845 6.270 -5.764 1.00 0.00 O ATOM 236 OE2 GLU A 17 5.126 4.934 -7.472 1.00 0.00 O ATOM 0 H GLU A 17 0.689 5.467 -3.039 1.00 0.00 H new ATOM 0 HA GLU A 17 3.487 5.872 -3.917 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.424 4.434 -5.499 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.082 5.824 -6.339 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.925 3.837 -4.946 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.338 3.526 -6.568 1.00 0.00 H new ATOM 243 N GLY A 18 2.363 8.137 -3.466 1.00 0.00 N ATOM 244 CA GLY A 18 1.864 9.536 -3.505 1.00 0.00 C ATOM 245 C GLY A 18 0.386 9.569 -3.105 1.00 0.00 C ATOM 246 O GLY A 18 0.057 9.794 -1.957 1.00 0.00 O ATOM 0 H GLY A 18 3.054 7.936 -2.743 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.448 10.159 -2.828 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.989 9.949 -4.506 1.00 0.00 H new ATOM 250 N SER A 19 -0.475 9.341 -4.065 1.00 0.00 N ATOM 251 CA SER A 19 -1.930 9.340 -3.762 1.00 0.00 C ATOM 252 C SER A 19 -2.641 8.246 -4.515 1.00 0.00 C ATOM 253 O SER A 19 -3.831 8.041 -4.378 1.00 0.00 O ATOM 254 CB SER A 19 -2.493 10.666 -4.189 1.00 0.00 C ATOM 255 OG SER A 19 -3.497 10.331 -5.137 1.00 0.00 O ATOM 0 H SER A 19 -0.231 9.157 -5.038 1.00 0.00 H new ATOM 0 HA SER A 19 -2.073 9.170 -2.695 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.911 11.212 -3.343 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.725 11.301 -4.630 1.00 0.00 H new ATOM 0 HG SER A 19 -4.188 9.788 -4.704 1.00 0.00 H new ATOM 261 N ASN A 20 -1.897 7.578 -5.278 1.00 0.00 N ATOM 262 CA ASN A 20 -2.469 6.474 -6.098 1.00 0.00 C ATOM 263 C ASN A 20 -2.583 5.184 -5.281 1.00 0.00 C ATOM 264 O ASN A 20 -1.746 4.889 -4.418 1.00 0.00 O ATOM 265 CB ASN A 20 -1.580 6.233 -7.309 1.00 0.00 C ATOM 266 CG ASN A 20 -2.335 6.650 -8.575 1.00 0.00 C ATOM 267 OD1 ASN A 20 -3.359 6.087 -8.914 1.00 0.00 O ATOM 268 ND2 ASN A 20 -1.868 7.628 -9.300 1.00 0.00 N ATOM 0 H ASN A 20 -0.895 7.729 -5.392 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.469 6.764 -6.420 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.656 6.804 -7.217 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.300 5.181 -7.367 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -2.361 7.917 -10.145 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -1.010 8.105 -9.022 1.00 0.00 H new ATOM 275 N VAL A 21 -3.621 4.440 -5.561 1.00 0.00 N ATOM 276 CA VAL A 21 -3.819 3.176 -4.838 1.00 0.00 C ATOM 277 C VAL A 21 -2.813 2.152 -5.282 1.00 0.00 C ATOM 278 O VAL A 21 -2.430 2.096 -6.434 1.00 0.00 O ATOM 279 CB VAL A 21 -5.232 2.642 -5.099 1.00 0.00 C ATOM 280 CG1 VAL A 21 -5.251 1.102 -5.021 1.00 0.00 C ATOM 281 CG2 VAL A 21 -6.182 3.181 -4.044 1.00 0.00 C ATOM 0 H VAL A 21 -4.331 4.662 -6.259 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.688 3.365 -3.772 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.540 2.963 -6.094 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.262 0.741 -5.209 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.574 0.691 -5.770 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.931 0.784 -4.029 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.186 2.801 -4.230 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.850 2.860 -3.057 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.193 4.270 -4.086 1.00 0.00 H new ATOM 291 N CYS A 22 -2.408 1.365 -4.359 1.00 0.00 N ATOM 292 CA CYS A 22 -1.457 0.275 -4.697 1.00 0.00 C ATOM 293 C CYS A 22 -1.780 -0.893 -3.799 1.00 0.00 C ATOM 294 O CYS A 22 -1.838 -0.727 -2.608 1.00 0.00 O ATOM 295 CB CYS A 22 -0.044 0.765 -4.431 1.00 0.00 C ATOM 296 SG CYS A 22 1.002 1.173 -5.848 1.00 0.00 S ATOM 0 H CYS A 22 -2.686 1.417 -3.379 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.537 -0.021 -5.743 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.113 1.652 -3.802 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.469 0.000 -3.848 1.00 0.00 H new ATOM 301 N GLY A 23 -1.984 -2.063 -4.348 1.00 0.00 N ATOM 302 CA GLY A 23 -2.399 -3.156 -3.438 1.00 0.00 C ATOM 303 C GLY A 23 -2.925 -4.395 -4.163 1.00 0.00 C ATOM 304 O GLY A 23 -2.202 -5.344 -4.375 1.00 0.00 O ATOM 0 H GLY A 23 -1.886 -2.297 -5.336 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.550 -3.442 -2.818 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.173 -2.783 -2.767 1.00 0.00 H new ATOM 308 N GLN A 24 -4.186 -4.371 -4.516 1.00 0.00 N ATOM 309 CA GLN A 24 -4.787 -5.597 -5.098 1.00 0.00 C ATOM 310 C GLN A 24 -4.312 -5.867 -6.501 1.00 0.00 C ATOM 311 O GLN A 24 -4.916 -6.618 -7.242 1.00 0.00 O ATOM 312 CB GLN A 24 -6.310 -5.507 -5.049 1.00 0.00 C ATOM 313 CG GLN A 24 -6.758 -4.334 -5.896 1.00 0.00 C ATOM 314 CD GLN A 24 -8.281 -4.212 -5.828 1.00 0.00 C ATOM 315 OE1 GLN A 24 -8.991 -5.281 -5.592 1.00 0.00 O flip ATOM 316 NE2 GLN A 24 -8.837 -3.145 -5.991 1.00 0.00 N flip ATOM 0 H GLN A 24 -4.810 -3.569 -4.427 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.456 -6.440 -4.492 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.755 -6.431 -5.419 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.648 -5.380 -4.020 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.292 -3.415 -5.540 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.439 -4.474 -6.929 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.287 -2.306 -6.176 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.854 -3.087 -5.943 1.00 0.00 H new ATOM 325 N GLY A 25 -3.259 -5.245 -6.822 1.00 0.00 N ATOM 326 CA GLY A 25 -2.592 -5.513 -8.117 1.00 0.00 C ATOM 327 C GLY A 25 -1.130 -5.835 -7.834 1.00 0.00 C ATOM 328 O GLY A 25 -0.403 -6.292 -8.694 1.00 0.00 O ATOM 0 H GLY A 25 -2.804 -4.540 -6.242 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.074 -6.346 -8.629 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.672 -4.646 -8.773 1.00 0.00 H new ATOM 332 N ASN A 26 -0.733 -5.582 -6.604 1.00 0.00 N ATOM 333 CA ASN A 26 0.664 -5.798 -6.201 1.00 0.00 C ATOM 334 C ASN A 26 0.725 -5.956 -4.677 1.00 0.00 C ATOM 335 O ASN A 26 -0.174 -6.489 -4.061 1.00 0.00 O ATOM 336 CB ASN A 26 1.457 -4.560 -6.580 1.00 0.00 C ATOM 337 CG ASN A 26 0.925 -3.946 -7.880 1.00 0.00 C ATOM 338 OD1 ASN A 26 1.198 -4.428 -8.962 1.00 0.00 O ATOM 339 ND2 ASN A 26 0.166 -2.887 -7.817 1.00 0.00 N ATOM 0 H ASN A 26 -1.341 -5.230 -5.865 1.00 0.00 H new ATOM 0 HA ASN A 26 1.066 -6.687 -6.687 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.399 -3.826 -5.776 1.00 0.00 H new ATOM 0 HB3 ASN A 26 2.509 -4.820 -6.700 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -0.196 -2.467 -8.673 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -0.066 -2.479 -6.911 1.00 0.00 H new ATOM 346 N LYS A 27 1.795 -5.495 -4.121 1.00 0.00 N ATOM 347 CA LYS A 27 1.941 -5.492 -2.632 1.00 0.00 C ATOM 348 C LYS A 27 2.638 -4.202 -2.220 1.00 0.00 C ATOM 349 O LYS A 27 3.567 -3.777 -2.875 1.00 0.00 O ATOM 350 CB LYS A 27 2.805 -6.681 -2.197 1.00 0.00 C ATOM 351 CG LYS A 27 2.299 -7.230 -0.863 1.00 0.00 C ATOM 352 CD LYS A 27 3.456 -7.975 -0.161 1.00 0.00 C ATOM 353 CE LYS A 27 4.287 -7.000 0.705 1.00 0.00 C ATOM 354 NZ LYS A 27 3.971 -7.201 2.148 1.00 0.00 N ATOM 0 H LYS A 27 2.591 -5.113 -4.631 1.00 0.00 H new ATOM 0 HA LYS A 27 0.960 -5.566 -2.164 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.774 -7.462 -2.957 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.845 -6.370 -2.101 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.936 -6.417 -0.234 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.459 -7.905 -1.027 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.055 -8.773 0.464 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.098 -8.445 -0.906 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.351 -7.163 0.531 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.071 -5.971 0.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.357 -6.409 2.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.940 -7.242 2.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.396 -8.092 2.476 1.00 0.00 H new ATOM 368 N CYS A 28 2.186 -3.590 -1.160 1.00 0.00 N ATOM 369 CA CYS A 28 2.859 -2.334 -0.736 1.00 0.00 C ATOM 370 C CYS A 28 3.779 -2.560 0.416 1.00 0.00 C ATOM 371 O CYS A 28 3.561 -3.394 1.265 1.00 0.00 O ATOM 372 CB CYS A 28 1.872 -1.305 -0.292 1.00 0.00 C ATOM 373 SG CYS A 28 0.504 -0.910 -1.382 1.00 0.00 S ATOM 0 H CYS A 28 1.402 -3.895 -0.584 1.00 0.00 H new ATOM 0 HA CYS A 28 3.413 -1.992 -1.610 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.454 -1.634 0.659 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.419 -0.382 -0.098 1.00 0.00 H new ATOM 378 N ILE A 29 4.776 -1.784 0.409 1.00 0.00 N ATOM 379 CA ILE A 29 5.739 -1.782 1.517 1.00 0.00 C ATOM 380 C ILE A 29 6.117 -0.328 1.772 1.00 0.00 C ATOM 381 O ILE A 29 7.048 0.188 1.181 1.00 0.00 O ATOM 382 CB ILE A 29 6.972 -2.586 1.126 1.00 0.00 C ATOM 383 CG1 ILE A 29 6.617 -4.078 0.942 1.00 0.00 C ATOM 384 CG2 ILE A 29 8.044 -2.449 2.198 1.00 0.00 C ATOM 385 CD1 ILE A 29 6.139 -4.711 2.267 1.00 0.00 C ATOM 0 H ILE A 29 4.984 -1.122 -0.339 1.00 0.00 H new ATOM 0 HA ILE A 29 5.313 -2.233 2.413 1.00 0.00 H new ATOM 0 HB ILE A 29 7.348 -2.195 0.181 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.837 -4.178 0.187 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.489 -4.618 0.573 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.922 -3.027 1.910 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.319 -1.400 2.305 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.659 -2.822 3.147 1.00 0.00 H new ATOM 0 HD11 ILE A 29 5.897 -5.761 2.102 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.930 -4.633 3.013 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.252 -4.186 2.622 1.00 0.00 H new ATOM 397 N LEU A 30 5.378 0.313 2.636 1.00 0.00 N ATOM 398 CA LEU A 30 5.634 1.748 2.870 1.00 0.00 C ATOM 399 C LEU A 30 6.859 1.930 3.790 1.00 0.00 C ATOM 400 O LEU A 30 6.972 1.287 4.813 1.00 0.00 O ATOM 401 CB LEU A 30 4.358 2.403 3.425 1.00 0.00 C ATOM 402 CG LEU A 30 4.392 2.464 4.939 1.00 0.00 C ATOM 403 CD1 LEU A 30 5.282 3.630 5.419 1.00 0.00 C ATOM 404 CD2 LEU A 30 2.963 2.693 5.459 1.00 0.00 C ATOM 0 H LEU A 30 4.618 -0.095 3.181 1.00 0.00 H new ATOM 0 HA LEU A 30 5.879 2.250 1.934 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.256 3.410 3.019 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.484 1.838 3.100 1.00 0.00 H new ATOM 0 HG LEU A 30 4.799 1.527 5.318 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.292 3.655 6.509 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.298 3.488 5.050 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.886 4.571 5.038 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.975 2.739 6.548 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.577 3.631 5.061 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.323 1.872 5.137 1.00 0.00 H new ATOM 416 N GLY A 31 7.778 2.786 3.387 1.00 0.00 N ATOM 417 CA GLY A 31 8.999 2.971 4.208 1.00 0.00 C ATOM 418 C GLY A 31 9.740 1.642 4.324 1.00 0.00 C ATOM 419 O GLY A 31 9.536 0.904 5.268 1.00 0.00 O ATOM 0 H GLY A 31 7.727 3.350 2.538 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.646 3.722 3.753 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.732 3.338 5.199 1.00 0.00 H new ATOM 423 N SER A 32 10.590 1.352 3.369 1.00 0.00 N ATOM 424 CA SER A 32 11.313 0.082 3.437 1.00 0.00 C ATOM 425 C SER A 32 12.264 0.138 4.584 1.00 0.00 C ATOM 426 O SER A 32 11.902 0.492 5.668 1.00 0.00 O ATOM 427 CB SER A 32 12.069 -0.160 2.125 1.00 0.00 C ATOM 428 OG SER A 32 11.043 -0.353 1.163 1.00 0.00 O ATOM 0 H SER A 32 10.801 1.941 2.564 1.00 0.00 H new ATOM 0 HA SER A 32 10.613 -0.741 3.583 1.00 0.00 H new ATOM 0 HB2 SER A 32 12.702 0.689 1.867 1.00 0.00 H new ATOM 0 HB3 SER A 32 12.719 -1.032 2.195 1.00 0.00 H new ATOM 0 HG SER A 32 11.445 -0.514 0.284 1.00 0.00 H new ATOM 434 N ASP A 33 13.461 -0.064 4.277 1.00 0.00 N ATOM 435 CA ASP A 33 14.500 -0.167 5.344 1.00 0.00 C ATOM 436 C ASP A 33 14.758 1.209 5.894 1.00 0.00 C ATOM 437 O ASP A 33 15.823 1.774 5.749 1.00 0.00 O ATOM 438 CB ASP A 33 15.792 -0.732 4.748 1.00 0.00 C ATOM 439 CG ASP A 33 15.497 -2.072 4.069 1.00 0.00 C ATOM 440 OD1 ASP A 33 14.331 -2.432 4.065 1.00 0.00 O ATOM 441 OD2 ASP A 33 16.455 -2.660 3.595 1.00 0.00 O ATOM 0 H ASP A 33 13.807 -0.169 3.323 1.00 0.00 H new ATOM 0 HA ASP A 33 14.156 -0.829 6.139 1.00 0.00 H new ATOM 0 HB2 ASP A 33 16.209 -0.030 4.026 1.00 0.00 H new ATOM 0 HB3 ASP A 33 16.538 -0.865 5.531 1.00 0.00 H new ATOM 446 N GLY A 34 13.755 1.702 6.531 1.00 0.00 N ATOM 447 CA GLY A 34 13.816 3.063 7.064 1.00 0.00 C ATOM 448 C GLY A 34 13.887 4.012 5.894 1.00 0.00 C ATOM 449 O GLY A 34 14.412 5.103 6.012 1.00 0.00 O ATOM 0 H GLY A 34 12.880 1.208 6.707 1.00 0.00 H new ATOM 0 HA2 GLY A 34 12.938 3.274 7.675 1.00 0.00 H new ATOM 0 HA3 GLY A 34 14.688 3.183 7.707 1.00 0.00 H new ATOM 453 N GLU A 35 13.342 3.576 4.764 1.00 0.00 N ATOM 454 CA GLU A 35 13.436 4.403 3.566 1.00 0.00 C ATOM 455 C GLU A 35 12.085 4.912 3.121 1.00 0.00 C ATOM 456 O GLU A 35 11.270 5.365 3.901 1.00 0.00 O ATOM 457 CB GLU A 35 14.046 3.562 2.441 1.00 0.00 C ATOM 458 CG GLU A 35 15.248 2.788 2.982 1.00 0.00 C ATOM 459 CD GLU A 35 16.392 2.857 1.971 1.00 0.00 C ATOM 460 OE1 GLU A 35 16.709 3.972 1.588 1.00 0.00 O ATOM 461 OE2 GLU A 35 16.885 1.793 1.638 1.00 0.00 O ATOM 0 H GLU A 35 12.849 2.690 4.651 1.00 0.00 H new ATOM 0 HA GLU A 35 14.058 5.268 3.797 1.00 0.00 H new ATOM 0 HB2 GLU A 35 13.303 2.871 2.044 1.00 0.00 H new ATOM 0 HB3 GLU A 35 14.354 4.205 1.617 1.00 0.00 H new ATOM 0 HG2 GLU A 35 15.565 3.208 3.936 1.00 0.00 H new ATOM 0 HG3 GLU A 35 14.973 1.750 3.166 1.00 0.00 H new ATOM 468 N LYS A 36 11.915 4.831 1.868 1.00 0.00 N ATOM 469 CA LYS A 36 10.688 5.351 1.217 1.00 0.00 C ATOM 470 C LYS A 36 9.618 4.269 1.053 1.00 0.00 C ATOM 471 O LYS A 36 9.776 3.148 1.492 1.00 0.00 O ATOM 472 CB LYS A 36 11.062 5.898 -0.174 1.00 0.00 C ATOM 473 CG LYS A 36 11.843 7.223 -0.024 1.00 0.00 C ATOM 474 CD LYS A 36 11.061 8.378 -0.682 1.00 0.00 C ATOM 475 CE LYS A 36 11.183 8.282 -2.212 1.00 0.00 C ATOM 476 NZ LYS A 36 10.661 9.520 -2.854 1.00 0.00 N ATOM 0 H LYS A 36 12.589 4.414 1.226 1.00 0.00 H new ATOM 0 HA LYS A 36 10.275 6.134 1.853 1.00 0.00 H new ATOM 0 HB2 LYS A 36 11.667 5.168 -0.711 1.00 0.00 H new ATOM 0 HB3 LYS A 36 10.161 6.062 -0.765 1.00 0.00 H new ATOM 0 HG2 LYS A 36 12.007 7.440 1.032 1.00 0.00 H new ATOM 0 HG3 LYS A 36 12.826 7.129 -0.486 1.00 0.00 H new ATOM 0 HD2 LYS A 36 10.012 8.334 -0.388 1.00 0.00 H new ATOM 0 HD3 LYS A 36 11.449 9.336 -0.336 1.00 0.00 H new ATOM 0 HE2 LYS A 36 12.226 8.132 -2.491 1.00 0.00 H new ATOM 0 HE3 LYS A 36 10.629 7.416 -2.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 10.750 9.440 -3.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 9.660 9.646 -2.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 11.208 10.340 -2.522 1.00 0.00 H new ATOM 490 N ASN A 37 8.543 4.646 0.414 1.00 0.00 N ATOM 491 CA ASN A 37 7.453 3.674 0.164 1.00 0.00 C ATOM 492 C ASN A 37 7.647 2.970 -1.175 1.00 0.00 C ATOM 493 O ASN A 37 8.394 3.423 -2.020 1.00 0.00 O ATOM 494 CB ASN A 37 6.118 4.434 0.139 1.00 0.00 C ATOM 495 CG ASN A 37 6.022 5.313 1.386 1.00 0.00 C ATOM 496 OD1 ASN A 37 6.976 5.471 2.121 1.00 0.00 O ATOM 497 ND2 ASN A 37 4.893 5.899 1.663 1.00 0.00 N ATOM 0 H ASN A 37 8.377 5.587 0.056 1.00 0.00 H new ATOM 0 HA ASN A 37 7.460 2.923 0.954 1.00 0.00 H new ATOM 0 HB2 ASN A 37 6.051 5.047 -0.760 1.00 0.00 H new ATOM 0 HB3 ASN A 37 5.285 3.731 0.109 1.00 0.00 H new ATOM 0 HD21 ASN A 37 4.814 6.487 2.493 1.00 0.00 H new ATOM 0 HD22 ASN A 37 4.088 5.771 1.050 1.00 0.00 H new ATOM 504 N GLN A 38 6.965 1.868 -1.342 1.00 0.00 N ATOM 505 CA GLN A 38 7.086 1.131 -2.614 1.00 0.00 C ATOM 506 C GLN A 38 5.864 0.242 -2.850 1.00 0.00 C ATOM 507 O GLN A 38 5.162 -0.114 -1.923 1.00 0.00 O ATOM 508 CB GLN A 38 8.336 0.251 -2.560 1.00 0.00 C ATOM 509 CG GLN A 38 8.329 -0.703 -3.756 1.00 0.00 C ATOM 510 CD GLN A 38 9.739 -1.261 -3.964 1.00 0.00 C ATOM 511 OE1 GLN A 38 10.364 -1.037 -4.981 1.00 0.00 O ATOM 512 NE2 GLN A 38 10.273 -1.993 -3.025 1.00 0.00 N ATOM 0 H GLN A 38 6.336 1.456 -0.653 1.00 0.00 H new ATOM 0 HA GLN A 38 7.156 1.851 -3.429 1.00 0.00 H new ATOM 0 HB2 GLN A 38 9.233 0.870 -2.578 1.00 0.00 H new ATOM 0 HB3 GLN A 38 8.358 -0.314 -1.628 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.625 -1.517 -3.583 1.00 0.00 H new ATOM 0 HG3 GLN A 38 7.997 -0.179 -4.652 1.00 0.00 H new ATOM 0 HE21 GLN A 38 9.752 -2.184 -2.169 1.00 0.00 H new ATOM 0 HE22 GLN A 38 11.211 -2.374 -3.147 1.00 0.00 H new ATOM 521 N CYS A 39 5.638 -0.090 -4.097 1.00 0.00 N ATOM 522 CA CYS A 39 4.493 -0.984 -4.439 1.00 0.00 C ATOM 523 C CYS A 39 5.025 -2.290 -5.026 1.00 0.00 C ATOM 524 O CYS A 39 4.937 -2.514 -6.216 1.00 0.00 O ATOM 525 CB CYS A 39 3.618 -0.304 -5.482 1.00 0.00 C ATOM 526 SG CYS A 39 2.861 1.285 -5.055 1.00 0.00 S ATOM 0 H CYS A 39 6.198 0.220 -4.891 1.00 0.00 H new ATOM 0 HA CYS A 39 3.914 -1.189 -3.539 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.221 -0.156 -6.378 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.817 -0.994 -5.747 1.00 0.00 H new ATOM 531 N VAL A 40 5.564 -3.130 -4.187 1.00 0.00 N ATOM 532 CA VAL A 40 6.146 -4.401 -4.718 1.00 0.00 C ATOM 533 C VAL A 40 5.081 -5.439 -4.959 1.00 0.00 C ATOM 534 O VAL A 40 4.155 -5.572 -4.218 1.00 0.00 O ATOM 535 CB VAL A 40 7.153 -4.945 -3.726 1.00 0.00 C ATOM 536 CG1 VAL A 40 6.696 -4.585 -2.317 1.00 0.00 C ATOM 537 CG2 VAL A 40 7.267 -6.475 -3.840 1.00 0.00 C ATOM 0 H VAL A 40 5.628 -3.000 -3.177 1.00 0.00 H new ATOM 0 HA VAL A 40 6.629 -4.179 -5.670 1.00 0.00 H new ATOM 0 HB VAL A 40 8.128 -4.508 -3.940 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.413 -4.971 -1.592 1.00 0.00 H new ATOM 0 HG12 VAL A 40 6.631 -3.501 -2.221 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.717 -5.025 -2.129 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.996 -6.840 -3.117 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.297 -6.928 -3.637 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.589 -6.742 -4.847 1.00 0.00 H new ATOM 547 N THR A 41 5.272 -6.165 -5.986 1.00 0.00 N ATOM 548 CA THR A 41 4.300 -7.222 -6.339 1.00 0.00 C ATOM 549 C THR A 41 4.238 -8.311 -5.264 1.00 0.00 C ATOM 550 O THR A 41 5.244 -8.702 -4.703 1.00 0.00 O ATOM 551 CB THR A 41 4.713 -7.842 -7.679 1.00 0.00 C ATOM 552 OG1 THR A 41 3.517 -8.378 -8.222 1.00 0.00 O ATOM 553 CG2 THR A 41 5.637 -9.050 -7.486 1.00 0.00 C ATOM 0 H THR A 41 6.069 -6.082 -6.617 1.00 0.00 H new ATOM 0 HA THR A 41 3.309 -6.774 -6.414 1.00 0.00 H new ATOM 0 HB THR A 41 5.216 -7.091 -8.288 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.709 -8.793 -9.089 1.00 0.00 H new ATOM 0 HG21 THR A 41 5.907 -9.461 -8.459 1.00 0.00 H new ATOM 0 HG22 THR A 41 6.540 -8.737 -6.961 1.00 0.00 H new ATOM 0 HG23 THR A 41 5.122 -9.812 -6.901 1.00 0.00 H new ATOM 561 N GLY A 42 3.044 -8.768 -4.999 1.00 0.00 N ATOM 562 CA GLY A 42 2.863 -9.849 -3.984 1.00 0.00 C ATOM 563 C GLY A 42 1.390 -9.927 -3.563 1.00 0.00 C ATOM 564 O GLY A 42 0.503 -9.784 -4.381 1.00 0.00 O ATOM 0 H GLY A 42 2.185 -8.440 -5.441 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.184 -10.805 -4.397 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.489 -9.652 -3.114 1.00 0.00 H new ATOM 568 N GLU A 43 1.157 -10.153 -2.298 1.00 0.00 N ATOM 569 CA GLU A 43 -0.256 -10.232 -1.818 1.00 0.00 C ATOM 570 C GLU A 43 -0.368 -9.667 -0.398 1.00 0.00 C ATOM 571 O GLU A 43 0.165 -10.230 0.538 1.00 0.00 O ATOM 572 CB GLU A 43 -0.699 -11.702 -1.816 1.00 0.00 C ATOM 573 CG GLU A 43 -1.961 -11.856 -2.672 1.00 0.00 C ATOM 574 CD GLU A 43 -2.546 -13.255 -2.461 1.00 0.00 C ATOM 575 OE1 GLU A 43 -1.963 -13.971 -1.666 1.00 0.00 O ATOM 576 OE2 GLU A 43 -3.545 -13.527 -3.110 1.00 0.00 O ATOM 0 H GLU A 43 1.872 -10.285 -1.583 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.894 -9.647 -2.481 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.098 -12.334 -2.207 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.896 -12.032 -0.796 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -2.695 -11.097 -2.399 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -1.722 -11.704 -3.724 1.00 0.00 H new ATOM 583 N GLY A 44 -1.064 -8.560 -0.271 1.00 0.00 N ATOM 584 CA GLY A 44 -1.216 -7.922 1.076 1.00 0.00 C ATOM 585 C GLY A 44 -2.677 -7.962 1.538 1.00 0.00 C ATOM 586 O GLY A 44 -3.476 -8.708 1.007 1.00 0.00 O ATOM 0 H GLY A 44 -1.530 -8.074 -1.037 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.587 -8.439 1.801 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.872 -6.889 1.034 1.00 0.00 H new ATOM 590 N THR A 45 -2.987 -7.149 2.523 1.00 0.00 N ATOM 591 CA THR A 45 -4.387 -7.116 3.056 1.00 0.00 C ATOM 592 C THR A 45 -4.877 -5.642 3.147 1.00 0.00 C ATOM 593 O THR A 45 -4.080 -4.739 3.295 1.00 0.00 O ATOM 594 CB THR A 45 -4.381 -7.778 4.446 1.00 0.00 C ATOM 595 OG1 THR A 45 -5.437 -8.725 4.410 1.00 0.00 O ATOM 596 CG2 THR A 45 -4.758 -6.802 5.573 1.00 0.00 C ATOM 0 H THR A 45 -2.334 -6.511 2.978 1.00 0.00 H new ATOM 0 HA THR A 45 -5.066 -7.656 2.396 1.00 0.00 H new ATOM 0 HB THR A 45 -3.385 -8.176 4.642 1.00 0.00 H new ATOM 0 HG1 THR A 45 -5.490 -9.189 5.271 1.00 0.00 H new ATOM 0 HG21 THR A 45 -4.737 -7.325 6.529 1.00 0.00 H new ATOM 0 HG22 THR A 45 -4.045 -5.978 5.594 1.00 0.00 H new ATOM 0 HG23 THR A 45 -5.760 -6.411 5.395 1.00 0.00 H new ATOM 604 N PRO A 46 -6.191 -5.431 3.058 1.00 0.00 N ATOM 605 CA PRO A 46 -6.761 -4.076 3.128 1.00 0.00 C ATOM 606 C PRO A 46 -6.315 -3.326 4.385 1.00 0.00 C ATOM 607 O PRO A 46 -5.890 -3.926 5.353 1.00 0.00 O ATOM 608 CB PRO A 46 -8.282 -4.292 3.181 1.00 0.00 C ATOM 609 CG PRO A 46 -8.543 -5.820 3.036 1.00 0.00 C ATOM 610 CD PRO A 46 -7.185 -6.507 2.894 1.00 0.00 C ATOM 0 HA PRO A 46 -6.435 -3.476 2.279 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.689 -3.921 4.121 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -8.776 -3.741 2.380 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -9.077 -6.202 3.906 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -9.167 -6.021 2.166 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -7.055 -7.282 3.649 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -7.087 -6.989 1.921 1.00 0.00 H new ATOM 618 N GLU A 47 -6.427 -2.022 4.344 1.00 0.00 N ATOM 619 CA GLU A 47 -6.050 -1.218 5.533 1.00 0.00 C ATOM 620 C GLU A 47 -7.152 -1.381 6.618 1.00 0.00 C ATOM 621 O GLU A 47 -8.309 -1.547 6.287 1.00 0.00 O ATOM 622 CB GLU A 47 -5.901 0.262 5.143 1.00 0.00 C ATOM 623 CG GLU A 47 -6.301 0.455 3.689 1.00 0.00 C ATOM 624 CD GLU A 47 -7.793 0.154 3.527 1.00 0.00 C ATOM 625 OE1 GLU A 47 -8.527 0.563 4.413 1.00 0.00 O ATOM 626 OE2 GLU A 47 -8.115 -0.466 2.529 1.00 0.00 O ATOM 0 H GLU A 47 -6.761 -1.488 3.542 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.095 -1.566 5.927 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -6.525 0.882 5.787 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -4.871 0.585 5.292 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -6.089 1.477 3.375 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -5.714 -0.204 3.049 1.00 0.00 H new ATOM 633 N PRO A 48 -6.780 -1.330 7.896 1.00 0.00 N ATOM 634 CA PRO A 48 -7.751 -1.567 8.979 1.00 0.00 C ATOM 635 C PRO A 48 -8.882 -0.535 8.964 1.00 0.00 C ATOM 636 O PRO A 48 -8.641 0.653 9.038 1.00 0.00 O ATOM 637 CB PRO A 48 -6.942 -1.424 10.279 1.00 0.00 C ATOM 638 CG PRO A 48 -5.518 -0.933 9.887 1.00 0.00 C ATOM 639 CD PRO A 48 -5.413 -1.012 8.354 1.00 0.00 C ATOM 0 HA PRO A 48 -8.221 -2.545 8.873 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -7.421 -0.714 10.953 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -6.888 -2.377 10.805 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -5.355 0.088 10.231 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -4.755 -1.553 10.357 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -5.064 -0.069 7.933 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -4.704 -1.780 8.046 1.00 0.00 H new ATOM 647 N GLN A 49 -10.096 -1.010 8.871 1.00 0.00 N ATOM 648 CA GLN A 49 -11.250 -0.067 8.874 1.00 0.00 C ATOM 649 C GLN A 49 -11.640 0.283 10.312 1.00 0.00 C ATOM 650 O GLN A 49 -11.002 -0.268 11.195 1.00 0.00 O ATOM 651 CB GLN A 49 -12.443 -0.725 8.174 1.00 0.00 C ATOM 652 CG GLN A 49 -12.464 -2.218 8.503 1.00 0.00 C ATOM 653 CD GLN A 49 -13.837 -2.795 8.146 1.00 0.00 C ATOM 654 OE1 GLN A 49 -14.186 -2.926 6.989 1.00 0.00 O ATOM 655 NE2 GLN A 49 -14.644 -3.150 9.108 1.00 0.00 N ATOM 656 OXT GLN A 49 -12.555 1.079 10.447 1.00 0.00 O ATOM 0 H GLN A 49 -10.336 -1.998 8.794 1.00 0.00 H new ATOM 0 HA GLN A 49 -10.966 0.845 8.348 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -13.372 -0.257 8.498 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -12.372 -0.580 7.096 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -11.683 -2.736 7.946 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -12.256 -2.372 9.562 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -14.356 -3.042 10.081 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -15.562 -3.535 8.887 1.00 0.00 H new TER 665 GLN A 49