USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=14 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+ 160:sc= -0.188 (180deg=-0.798) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.871! USER MOD Single : A 7 THR OG1 : rot -50:sc= 0.208 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0743 USER MOD Single : A 11 GLN : amide:sc= -6.09! C(o=-6.1!,f=-6.8!) USER MOD Single : A 12 ASN :FLIP amide:sc= -5.46! C(o=-6.8!,f=-5.5!) USER MOD Single : A 19 SER OG : rot 59:sc= 0.881! USER MOD Single : A 20 ASN :FLIP amide:sc=-0.00496 F(o=-0.99,f=-0.005) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 ASN :FLIP amide:sc= -3.93 F(o=-5.3!,f=-3.9) USER MOD Single : A 27 LYS NZ :NH3+ 164:sc= -3.91! (180deg=-4.35!) USER MOD Single : A 32 SER OG : rot 10:sc= -0.0287 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -2.87! C(o=-2.9!,f=-6.6!) 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= -0.545 USER MOD Single : A 49 GLN :FLIP amide:sc= -0.0756 F(o=-0.69,f=-0.076) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -14.015 6.382 -6.177 1.00 0.00 N ATOM 2 CA VAL A 1 -13.633 6.969 -4.859 1.00 0.00 C ATOM 3 C VAL A 1 -12.245 6.464 -4.459 1.00 0.00 C ATOM 4 O VAL A 1 -11.784 5.454 -4.954 1.00 0.00 O ATOM 5 CB VAL A 1 -14.646 6.574 -3.783 1.00 0.00 C ATOM 6 CG1 VAL A 1 -15.891 7.454 -3.921 1.00 0.00 C ATOM 7 CG2 VAL A 1 -15.042 5.110 -3.980 1.00 0.00 C ATOM 0 H1 VAL A 1 -15.047 6.435 -6.295 1.00 0.00 H new ATOM 0 H2 VAL A 1 -13.552 6.914 -6.941 1.00 0.00 H new ATOM 0 H3 VAL A 1 -13.713 5.388 -6.215 1.00 0.00 H new ATOM 0 HA VAL A 1 -13.621 8.055 -4.949 1.00 0.00 H new ATOM 0 HB VAL A 1 -14.207 6.707 -2.794 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -16.618 7.178 -3.157 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -15.613 8.500 -3.796 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -16.330 7.311 -4.908 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -15.764 4.822 -3.216 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -15.488 4.983 -4.967 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -14.157 4.479 -3.898 1.00 0.00 H new ATOM 19 N VAL A 2 -11.604 7.178 -3.569 1.00 0.00 N ATOM 20 CA VAL A 2 -10.240 6.768 -3.139 1.00 0.00 C ATOM 21 C VAL A 2 -10.293 6.043 -1.789 1.00 0.00 C ATOM 22 O VAL A 2 -11.256 6.153 -1.056 1.00 0.00 O ATOM 23 CB VAL A 2 -9.386 8.027 -3.000 1.00 0.00 C ATOM 24 CG1 VAL A 2 -7.907 7.667 -3.162 1.00 0.00 C ATOM 25 CG2 VAL A 2 -9.778 9.030 -4.088 1.00 0.00 C ATOM 0 H VAL A 2 -11.966 8.022 -3.126 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.815 6.089 -3.878 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.550 8.465 -2.016 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.300 8.567 -3.062 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.621 6.950 -2.393 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.745 7.228 -4.146 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -9.170 9.929 -3.990 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.613 8.585 -5.069 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -10.831 9.291 -3.980 1.00 0.00 H new ATOM 35 N TYR A 3 -9.248 5.321 -1.493 1.00 0.00 N ATOM 36 CA TYR A 3 -9.200 4.586 -0.194 1.00 0.00 C ATOM 37 C TYR A 3 -8.479 5.429 0.860 1.00 0.00 C ATOM 38 O TYR A 3 -8.304 6.619 0.691 1.00 0.00 O ATOM 39 CB TYR A 3 -8.451 3.257 -0.404 1.00 0.00 C ATOM 40 CG TYR A 3 -9.431 2.211 -0.945 1.00 0.00 C ATOM 41 CD1 TYR A 3 -10.465 1.751 -0.152 1.00 0.00 C ATOM 42 CD2 TYR A 3 -9.297 1.713 -2.223 1.00 0.00 C ATOM 43 CE1 TYR A 3 -11.349 0.808 -0.632 1.00 0.00 C ATOM 44 CE2 TYR A 3 -10.182 0.768 -2.703 1.00 0.00 C ATOM 45 CZ TYR A 3 -11.214 0.308 -1.909 1.00 0.00 C ATOM 46 OH TYR A 3 -12.099 -0.634 -2.388 1.00 0.00 O ATOM 0 H TYR A 3 -8.428 5.207 -2.089 1.00 0.00 H new ATOM 0 HA TYR A 3 -10.214 4.389 0.154 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.626 3.396 -1.103 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.018 2.916 0.537 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -10.582 2.133 0.851 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -8.494 2.064 -2.854 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -12.154 0.458 -0.002 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.066 0.386 -3.707 1.00 0.00 H new ATOM 0 HH TYR A 3 -11.856 -0.874 -3.306 1.00 0.00 H new ATOM 56 N THR A 4 -8.079 4.795 1.922 1.00 0.00 N ATOM 57 CA THR A 4 -7.367 5.535 2.988 1.00 0.00 C ATOM 58 C THR A 4 -5.875 5.360 2.783 1.00 0.00 C ATOM 59 O THR A 4 -5.458 4.699 1.859 1.00 0.00 O ATOM 60 CB THR A 4 -7.781 4.970 4.353 1.00 0.00 C ATOM 61 OG1 THR A 4 -6.664 5.164 5.204 1.00 0.00 O ATOM 62 CG2 THR A 4 -7.965 3.457 4.288 1.00 0.00 C ATOM 0 H THR A 4 -8.215 3.799 2.096 1.00 0.00 H new ATOM 0 HA THR A 4 -7.618 6.595 2.951 1.00 0.00 H new ATOM 0 HB THR A 4 -8.704 5.449 4.680 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.871 4.821 6.098 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.258 3.084 5.269 1.00 0.00 H new ATOM 0 HG22 THR A 4 -8.741 3.216 3.561 1.00 0.00 H new ATOM 0 HG23 THR A 4 -7.028 2.989 3.987 1.00 0.00 H new ATOM 70 N ASP A 5 -5.100 5.953 3.625 1.00 0.00 N ATOM 71 CA ASP A 5 -3.649 5.813 3.473 1.00 0.00 C ATOM 72 C ASP A 5 -3.148 4.661 4.332 1.00 0.00 C ATOM 73 O ASP A 5 -3.747 4.324 5.334 1.00 0.00 O ATOM 74 CB ASP A 5 -2.993 7.093 3.951 1.00 0.00 C ATOM 75 CG ASP A 5 -3.998 8.245 3.877 1.00 0.00 C ATOM 76 OD1 ASP A 5 -4.752 8.246 2.921 1.00 0.00 O ATOM 77 OD2 ASP A 5 -3.955 9.058 4.786 1.00 0.00 O ATOM 0 H ASP A 5 -5.410 6.527 4.409 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.407 5.619 2.428 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.639 6.971 4.975 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.121 7.318 3.337 1.00 0.00 H new ATOM 82 N CYS A 6 -2.065 4.089 3.923 1.00 0.00 N ATOM 83 CA CYS A 6 -1.466 2.998 4.733 1.00 0.00 C ATOM 84 C CYS A 6 -0.797 3.559 5.963 1.00 0.00 C ATOM 85 O CYS A 6 -0.738 4.754 6.173 1.00 0.00 O ATOM 86 CB CYS A 6 -0.357 2.317 3.924 1.00 0.00 C ATOM 87 SG CYS A 6 -0.737 0.804 3.038 1.00 0.00 S ATOM 0 H CYS A 6 -1.565 4.324 3.066 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.264 2.306 5.002 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.013 3.041 3.198 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.465 2.102 4.607 1.00 0.00 H new ATOM 92 N THR A 7 -0.309 2.668 6.740 1.00 0.00 N ATOM 93 CA THR A 7 0.435 3.072 7.966 1.00 0.00 C ATOM 94 C THR A 7 1.445 2.004 8.340 1.00 0.00 C ATOM 95 O THR A 7 2.034 2.026 9.403 1.00 0.00 O ATOM 96 CB THR A 7 -0.547 3.292 9.118 1.00 0.00 C ATOM 97 OG1 THR A 7 0.147 4.128 10.034 1.00 0.00 O ATOM 98 CG2 THR A 7 -0.807 1.993 9.885 1.00 0.00 C ATOM 0 H THR A 7 -0.386 1.662 6.591 1.00 0.00 H new ATOM 0 HA THR A 7 0.967 4.003 7.768 1.00 0.00 H new ATOM 0 HB THR A 7 -1.487 3.688 8.734 1.00 0.00 H new ATOM 0 HG1 THR A 7 1.033 3.750 10.216 1.00 0.00 H new ATOM 0 HG21 THR A 7 -1.509 2.184 10.697 1.00 0.00 H new ATOM 0 HG22 THR A 7 -1.228 1.249 9.209 1.00 0.00 H new ATOM 0 HG23 THR A 7 0.131 1.619 10.296 1.00 0.00 H new ATOM 106 N GLU A 8 1.620 1.102 7.445 1.00 0.00 N ATOM 107 CA GLU A 8 2.599 0.011 7.665 1.00 0.00 C ATOM 108 C GLU A 8 2.930 -0.666 6.339 1.00 0.00 C ATOM 109 O GLU A 8 2.257 -0.453 5.350 1.00 0.00 O ATOM 110 CB GLU A 8 2.038 -1.005 8.678 1.00 0.00 C ATOM 111 CG GLU A 8 0.792 -1.706 8.117 1.00 0.00 C ATOM 112 CD GLU A 8 1.022 -3.220 8.147 1.00 0.00 C ATOM 113 OE1 GLU A 8 1.457 -3.680 9.191 1.00 0.00 O ATOM 114 OE2 GLU A 8 0.752 -3.832 7.128 1.00 0.00 O ATOM 0 H GLU A 8 1.124 1.065 6.554 1.00 0.00 H new ATOM 0 HA GLU A 8 3.518 0.429 8.075 1.00 0.00 H new ATOM 0 HB2 GLU A 8 2.801 -1.746 8.917 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.786 -0.496 9.608 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.086 -1.446 8.708 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.599 -1.374 7.097 1.00 0.00 H new ATOM 121 N SER A 9 3.950 -1.466 6.336 1.00 0.00 N ATOM 122 CA SER A 9 4.332 -2.121 5.096 1.00 0.00 C ATOM 123 C SER A 9 3.501 -3.367 4.928 1.00 0.00 C ATOM 124 O SER A 9 3.209 -4.050 5.900 1.00 0.00 O ATOM 125 CB SER A 9 5.786 -2.497 5.185 1.00 0.00 C ATOM 126 OG SER A 9 6.262 -1.782 6.314 1.00 0.00 O ATOM 0 H SER A 9 4.528 -1.686 7.147 1.00 0.00 H new ATOM 0 HA SER A 9 4.171 -1.457 4.247 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.912 -3.572 5.312 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.326 -2.218 4.280 1.00 0.00 H new ATOM 0 HG SER A 9 7.214 -1.974 6.446 1.00 0.00 H new ATOM 132 N GLY A 10 3.179 -3.659 3.700 1.00 0.00 N ATOM 133 CA GLY A 10 2.259 -4.825 3.419 1.00 0.00 C ATOM 134 C GLY A 10 0.777 -4.844 3.062 1.00 0.00 C ATOM 135 O GLY A 10 0.303 -5.730 2.380 1.00 0.00 O ATOM 0 H GLY A 10 3.504 -3.153 2.876 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.743 -5.365 2.605 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.334 -5.453 4.307 1.00 0.00 H new ATOM 139 N GLN A 11 0.075 -3.852 3.543 1.00 0.00 N ATOM 140 CA GLN A 11 -1.396 -3.772 3.259 1.00 0.00 C ATOM 141 C GLN A 11 -1.655 -3.726 1.755 1.00 0.00 C ATOM 142 O GLN A 11 -0.816 -4.130 0.973 1.00 0.00 O ATOM 143 CB GLN A 11 -1.968 -2.522 3.918 1.00 0.00 C ATOM 144 CG GLN A 11 -1.591 -2.519 5.401 1.00 0.00 C ATOM 145 CD GLN A 11 -1.888 -1.148 5.994 1.00 0.00 C ATOM 146 OE1 GLN A 11 -1.824 -0.139 5.322 1.00 0.00 O ATOM 147 NE2 GLN A 11 -2.215 -1.067 7.248 1.00 0.00 N ATOM 0 H GLN A 11 0.450 -3.096 4.117 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.881 -4.660 3.664 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.579 -1.628 3.430 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.052 -2.501 3.806 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.153 -3.287 5.932 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.534 -2.758 5.520 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.270 -1.912 7.816 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.417 -0.158 7.665 1.00 0.00 H new ATOM 156 N ASN A 12 -2.811 -3.237 1.373 1.00 0.00 N ATOM 157 CA ASN A 12 -3.129 -3.230 -0.096 1.00 0.00 C ATOM 158 C ASN A 12 -3.983 -2.069 -0.548 1.00 0.00 C ATOM 159 O ASN A 12 -3.537 -1.235 -1.300 1.00 0.00 O ATOM 160 CB ASN A 12 -3.877 -4.528 -0.429 1.00 0.00 C ATOM 161 CG ASN A 12 -2.929 -5.535 -1.079 1.00 0.00 C ATOM 162 OD1 ASN A 12 -3.434 -6.534 -1.749 1.00 0.00 O flip ATOM 163 ND2 ASN A 12 -1.730 -5.429 -0.979 1.00 0.00 N flip ATOM 0 H ASN A 12 -3.528 -2.854 1.989 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.177 -3.137 -0.618 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -4.303 -4.953 0.480 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -4.708 -4.315 -1.101 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -1.329 -4.650 -0.457 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -1.119 -6.118 -1.417 1.00 0.00 H new ATOM 170 N LEU A 13 -5.182 -2.042 -0.119 1.00 0.00 N ATOM 171 CA LEU A 13 -6.082 -0.994 -0.622 1.00 0.00 C ATOM 172 C LEU A 13 -5.810 0.340 0.060 1.00 0.00 C ATOM 173 O LEU A 13 -6.718 0.986 0.541 1.00 0.00 O ATOM 174 CB LEU A 13 -7.538 -1.421 -0.374 1.00 0.00 C ATOM 175 CG LEU A 13 -7.971 -2.424 -1.461 1.00 0.00 C ATOM 176 CD1 LEU A 13 -9.345 -2.994 -1.100 1.00 0.00 C ATOM 177 CD2 LEU A 13 -8.062 -1.721 -2.828 1.00 0.00 C ATOM 0 H LEU A 13 -5.587 -2.692 0.555 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.907 -0.865 -1.690 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.632 -1.874 0.613 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.191 -0.549 -0.388 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.234 -3.225 -1.519 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.657 -3.704 -1.866 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -9.287 -3.501 -0.137 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -10.071 -2.183 -1.040 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.369 -2.440 -3.587 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.794 -0.915 -2.775 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.088 -1.309 -3.091 1.00 0.00 H new ATOM 189 N CYS A 14 -4.554 0.723 0.097 1.00 0.00 N ATOM 190 CA CYS A 14 -4.216 2.060 0.680 1.00 0.00 C ATOM 191 C CYS A 14 -3.551 2.929 -0.353 1.00 0.00 C ATOM 192 O CYS A 14 -3.737 2.755 -1.533 1.00 0.00 O ATOM 193 CB CYS A 14 -3.218 1.894 1.803 1.00 0.00 C ATOM 194 SG CYS A 14 -1.540 1.455 1.325 1.00 0.00 S ATOM 0 H CYS A 14 -3.762 0.178 -0.245 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.144 2.510 1.032 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.180 2.826 2.366 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.592 1.127 2.481 1.00 0.00 H new ATOM 199 N LEU A 15 -2.771 3.855 0.137 1.00 0.00 N ATOM 200 CA LEU A 15 -2.046 4.782 -0.769 1.00 0.00 C ATOM 201 C LEU A 15 -0.564 4.757 -0.477 1.00 0.00 C ATOM 202 O LEU A 15 -0.157 4.796 0.668 1.00 0.00 O ATOM 203 CB LEU A 15 -2.562 6.192 -0.547 1.00 0.00 C ATOM 204 CG LEU A 15 -4.045 6.233 -0.883 1.00 0.00 C ATOM 205 CD1 LEU A 15 -4.720 7.261 0.000 1.00 0.00 C ATOM 206 CD2 LEU A 15 -4.216 6.612 -2.341 1.00 0.00 C ATOM 0 H LEU A 15 -2.606 4.007 1.132 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.212 4.469 -1.800 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.402 6.493 0.488 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.014 6.897 -1.173 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.496 5.256 -0.712 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.784 7.298 -0.233 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.587 6.985 1.046 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.275 8.240 -0.177 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.277 6.643 -2.587 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.774 7.593 -2.516 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.719 5.873 -2.970 1.00 0.00 H new ATOM 218 N CYS A 16 0.215 4.696 -1.522 1.00 0.00 N ATOM 219 CA CYS A 16 1.710 4.676 -1.327 1.00 0.00 C ATOM 220 C CYS A 16 2.374 5.862 -2.022 1.00 0.00 C ATOM 221 O CYS A 16 3.041 6.659 -1.390 1.00 0.00 O ATOM 222 CB CYS A 16 2.280 3.379 -1.904 1.00 0.00 C ATOM 223 SG CYS A 16 2.554 2.007 -0.755 1.00 0.00 S ATOM 0 H CYS A 16 -0.103 4.659 -2.491 1.00 0.00 H new ATOM 0 HA CYS A 16 1.914 4.740 -0.258 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.605 3.033 -2.687 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.231 3.612 -2.383 1.00 0.00 H new ATOM 228 N GLU A 17 2.182 5.954 -3.305 1.00 0.00 N ATOM 229 CA GLU A 17 2.823 7.063 -4.063 1.00 0.00 C ATOM 230 C GLU A 17 1.840 8.216 -4.270 1.00 0.00 C ATOM 231 O GLU A 17 1.034 8.194 -5.176 1.00 0.00 O ATOM 232 CB GLU A 17 3.274 6.531 -5.428 1.00 0.00 C ATOM 233 CG GLU A 17 2.717 5.117 -5.637 1.00 0.00 C ATOM 234 CD GLU A 17 3.092 4.630 -7.036 1.00 0.00 C ATOM 235 OE1 GLU A 17 4.277 4.421 -7.238 1.00 0.00 O ATOM 236 OE2 GLU A 17 2.172 4.493 -7.827 1.00 0.00 O ATOM 0 H GLU A 17 1.613 5.315 -3.860 1.00 0.00 H new ATOM 0 HA GLU A 17 3.677 7.434 -3.497 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.924 7.192 -6.221 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.363 6.516 -5.483 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.119 4.440 -4.883 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.634 5.119 -5.518 1.00 0.00 H new ATOM 243 N GLY A 18 1.928 9.199 -3.422 1.00 0.00 N ATOM 244 CA GLY A 18 1.021 10.370 -3.563 1.00 0.00 C ATOM 245 C GLY A 18 -0.425 9.980 -3.243 1.00 0.00 C ATOM 246 O GLY A 18 -0.743 9.649 -2.117 1.00 0.00 O ATOM 0 H GLY A 18 2.584 9.244 -2.642 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.344 11.168 -2.894 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.081 10.762 -4.579 1.00 0.00 H new ATOM 250 N SER A 19 -1.266 10.027 -4.249 1.00 0.00 N ATOM 251 CA SER A 19 -2.696 9.701 -4.044 1.00 0.00 C ATOM 252 C SER A 19 -3.054 8.448 -4.786 1.00 0.00 C ATOM 253 O SER A 19 -4.189 8.014 -4.812 1.00 0.00 O ATOM 254 CB SER A 19 -3.508 10.841 -4.586 1.00 0.00 C ATOM 255 OG SER A 19 -4.336 10.246 -5.576 1.00 0.00 O ATOM 0 H SER A 19 -1.013 10.279 -5.204 1.00 0.00 H new ATOM 0 HA SER A 19 -2.894 9.547 -2.983 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.101 11.314 -3.803 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.871 11.615 -5.014 1.00 0.00 H new ATOM 0 HG SER A 19 -4.889 9.550 -5.164 1.00 0.00 H new ATOM 261 N ASN A 20 -2.075 7.903 -5.354 1.00 0.00 N ATOM 262 CA ASN A 20 -2.272 6.646 -6.134 1.00 0.00 C ATOM 263 C ASN A 20 -2.375 5.446 -5.193 1.00 0.00 C ATOM 264 O ASN A 20 -1.543 5.255 -4.313 1.00 0.00 O ATOM 265 CB ASN A 20 -1.089 6.442 -7.076 1.00 0.00 C ATOM 266 CG ASN A 20 -1.353 7.189 -8.387 1.00 0.00 C ATOM 267 OD1 ASN A 20 -2.082 8.275 -8.367 1.00 0.00 O flip ATOM 268 ND2 ASN A 20 -0.900 6.791 -9.442 1.00 0.00 N flip ATOM 0 H ASN A 20 -1.118 8.255 -5.331 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.195 6.730 -6.707 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.173 6.809 -6.613 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.944 5.380 -7.272 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -0.331 5.945 -9.466 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -1.089 7.303 -10.304 1.00 0.00 H new ATOM 275 N VAL A 21 -3.403 4.662 -5.395 1.00 0.00 N ATOM 276 CA VAL A 21 -3.595 3.480 -4.533 1.00 0.00 C ATOM 277 C VAL A 21 -2.689 2.359 -4.976 1.00 0.00 C ATOM 278 O VAL A 21 -2.369 2.232 -6.140 1.00 0.00 O ATOM 279 CB VAL A 21 -5.083 3.031 -4.593 1.00 0.00 C ATOM 280 CG1 VAL A 21 -5.192 1.496 -4.743 1.00 0.00 C ATOM 281 CG2 VAL A 21 -5.828 3.429 -3.304 1.00 0.00 C ATOM 0 H VAL A 21 -4.109 4.796 -6.118 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.342 3.739 -3.505 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.530 3.525 -5.456 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.243 1.208 -4.783 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.695 1.184 -5.662 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.715 1.012 -3.891 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.867 3.105 -3.369 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.352 2.953 -2.447 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.793 4.512 -3.183 1.00 0.00 H new ATOM 291 N CYS A 22 -2.290 1.564 -4.031 1.00 0.00 N ATOM 292 CA CYS A 22 -1.406 0.415 -4.386 1.00 0.00 C ATOM 293 C CYS A 22 -1.744 -0.794 -3.525 1.00 0.00 C ATOM 294 O CYS A 22 -1.505 -0.799 -2.337 1.00 0.00 O ATOM 295 CB CYS A 22 0.043 0.822 -4.167 1.00 0.00 C ATOM 296 SG CYS A 22 0.844 1.775 -5.483 1.00 0.00 S ATOM 0 H CYS A 22 -2.529 1.652 -3.043 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.559 0.147 -5.431 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.095 1.406 -3.248 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.627 -0.084 -4.002 1.00 0.00 H new ATOM 301 N GLY A 23 -2.270 -1.808 -4.155 1.00 0.00 N ATOM 302 CA GLY A 23 -2.690 -3.010 -3.393 1.00 0.00 C ATOM 303 C GLY A 23 -3.352 -4.304 -3.880 1.00 0.00 C ATOM 304 O GLY A 23 -2.781 -5.365 -3.768 1.00 0.00 O ATOM 0 H GLY A 23 -2.426 -1.853 -5.162 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.786 -3.340 -2.882 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.366 -2.627 -2.628 1.00 0.00 H new ATOM 308 N GLN A 24 -4.544 -4.203 -4.416 1.00 0.00 N ATOM 309 CA GLN A 24 -5.201 -5.432 -4.910 1.00 0.00 C ATOM 310 C GLN A 24 -4.391 -6.027 -6.054 1.00 0.00 C ATOM 311 O GLN A 24 -4.180 -5.391 -7.067 1.00 0.00 O ATOM 312 CB GLN A 24 -6.612 -5.104 -5.398 1.00 0.00 C ATOM 313 CG GLN A 24 -7.439 -6.394 -5.421 1.00 0.00 C ATOM 314 CD GLN A 24 -8.642 -6.216 -6.350 1.00 0.00 C ATOM 315 OE1 GLN A 24 -8.518 -6.235 -7.559 1.00 0.00 O ATOM 316 NE2 GLN A 24 -9.822 -6.040 -5.824 1.00 0.00 N ATOM 0 H GLN A 24 -5.074 -3.338 -4.527 1.00 0.00 H new ATOM 0 HA GLN A 24 -5.260 -6.155 -4.097 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.077 -4.369 -4.741 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.574 -4.662 -6.394 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.823 -7.226 -5.762 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -7.777 -6.639 -4.414 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.931 -6.023 -4.810 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.636 -5.919 -6.427 1.00 0.00 H new ATOM 325 N GLY A 25 -3.958 -7.239 -5.868 1.00 0.00 N ATOM 326 CA GLY A 25 -3.128 -7.885 -6.916 1.00 0.00 C ATOM 327 C GLY A 25 -1.652 -7.701 -6.578 1.00 0.00 C ATOM 328 O GLY A 25 -0.802 -8.390 -7.107 1.00 0.00 O ATOM 0 H GLY A 25 -4.141 -7.807 -5.041 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.368 -8.946 -6.982 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.347 -7.447 -7.890 1.00 0.00 H new ATOM 332 N ASN A 26 -1.378 -6.764 -5.699 1.00 0.00 N ATOM 333 CA ASN A 26 0.039 -6.531 -5.295 1.00 0.00 C ATOM 334 C ASN A 26 0.137 -6.275 -3.789 1.00 0.00 C ATOM 335 O ASN A 26 -0.826 -6.422 -3.066 1.00 0.00 O ATOM 336 CB ASN A 26 0.583 -5.311 -6.046 1.00 0.00 C ATOM 337 CG ASN A 26 0.646 -5.598 -7.552 1.00 0.00 C ATOM 338 OD1 ASN A 26 -0.462 -5.845 -8.194 1.00 0.00 O flip ATOM 339 ND2 ASN A 26 1.702 -5.587 -8.156 1.00 0.00 N flip ATOM 0 H ASN A 26 -2.067 -6.160 -5.251 1.00 0.00 H new ATOM 0 HA ASN A 26 0.623 -7.418 -5.540 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -0.055 -4.447 -5.860 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.577 -5.060 -5.675 1.00 0.00 H new ATOM 0 HD21 ASN A 26 2.572 -5.394 -7.659 1.00 0.00 H new ATOM 0 HD22 ASN A 26 1.718 -5.770 -9.159 1.00 0.00 H new ATOM 346 N LYS A 27 1.310 -5.916 -3.346 1.00 0.00 N ATOM 347 CA LYS A 27 1.482 -5.595 -1.901 1.00 0.00 C ATOM 348 C LYS A 27 2.372 -4.374 -1.765 1.00 0.00 C ATOM 349 O LYS A 27 3.452 -4.339 -2.294 1.00 0.00 O ATOM 350 CB LYS A 27 2.113 -6.809 -1.163 1.00 0.00 C ATOM 351 CG LYS A 27 3.656 -6.700 -1.153 1.00 0.00 C ATOM 352 CD LYS A 27 4.267 -7.996 -0.599 1.00 0.00 C ATOM 353 CE LYS A 27 5.356 -7.651 0.437 1.00 0.00 C ATOM 354 NZ LYS A 27 4.736 -7.382 1.766 1.00 0.00 N ATOM 0 H LYS A 27 2.151 -5.831 -3.917 1.00 0.00 H new ATOM 0 HA LYS A 27 0.511 -5.383 -1.453 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.740 -6.853 -0.140 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.812 -7.735 -1.652 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.023 -6.517 -2.163 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.966 -5.852 -0.543 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.492 -8.607 -0.137 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.696 -8.584 -1.410 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.065 -8.475 0.518 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.919 -6.778 0.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.468 -7.419 2.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.298 -6.439 1.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.010 -8.100 1.962 1.00 0.00 H new ATOM 368 N CYS A 28 1.919 -3.380 -1.081 1.00 0.00 N ATOM 369 CA CYS A 28 2.808 -2.219 -0.923 1.00 0.00 C ATOM 370 C CYS A 28 3.772 -2.465 0.185 1.00 0.00 C ATOM 371 O CYS A 28 3.624 -3.358 0.970 1.00 0.00 O ATOM 372 CB CYS A 28 2.040 -0.966 -0.610 1.00 0.00 C ATOM 373 SG CYS A 28 2.100 0.363 -1.831 1.00 0.00 S ATOM 0 H CYS A 28 1.003 -3.318 -0.637 1.00 0.00 H new ATOM 0 HA CYS A 28 3.332 -2.084 -1.869 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.996 -1.239 -0.458 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.408 -0.572 0.337 1.00 0.00 H new ATOM 378 N ILE A 29 4.738 -1.679 0.196 1.00 0.00 N ATOM 379 CA ILE A 29 5.773 -1.779 1.259 1.00 0.00 C ATOM 380 C ILE A 29 6.250 -0.371 1.619 1.00 0.00 C ATOM 381 O ILE A 29 6.661 0.381 0.756 1.00 0.00 O ATOM 382 CB ILE A 29 6.936 -2.621 0.726 1.00 0.00 C ATOM 383 CG1 ILE A 29 6.515 -4.103 0.578 1.00 0.00 C ATOM 384 CG2 ILE A 29 8.136 -2.538 1.665 1.00 0.00 C ATOM 385 CD1 ILE A 29 6.145 -4.715 1.948 1.00 0.00 C ATOM 0 H ILE A 29 4.892 -0.939 -0.489 1.00 0.00 H new ATOM 0 HA ILE A 29 5.368 -2.252 2.153 1.00 0.00 H new ATOM 0 HB ILE A 29 7.212 -2.223 -0.251 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.664 -4.177 -0.099 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.329 -4.673 0.130 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.951 -3.143 1.268 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.461 -1.501 1.749 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.854 -2.910 2.650 1.00 0.00 H new ATOM 0 HD11 ILE A 29 5.853 -5.757 1.814 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.006 -4.662 2.615 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.315 -4.159 2.383 1.00 0.00 H new ATOM 397 N LEU A 30 6.191 -0.036 2.883 1.00 0.00 N ATOM 398 CA LEU A 30 6.627 1.338 3.278 1.00 0.00 C ATOM 399 C LEU A 30 8.141 1.424 3.283 1.00 0.00 C ATOM 400 O LEU A 30 8.814 0.579 3.840 1.00 0.00 O ATOM 401 CB LEU A 30 6.112 1.686 4.688 1.00 0.00 C ATOM 402 CG LEU A 30 4.576 1.854 4.717 1.00 0.00 C ATOM 403 CD1 LEU A 30 4.190 2.518 6.036 1.00 0.00 C ATOM 404 CD2 LEU A 30 4.069 2.749 3.572 1.00 0.00 C ATOM 0 H LEU A 30 5.869 -0.637 3.642 1.00 0.00 H new ATOM 0 HA LEU A 30 6.215 2.042 2.555 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.404 0.901 5.385 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.584 2.607 5.030 1.00 0.00 H new ATOM 0 HG LEU A 30 4.128 0.866 4.607 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.108 2.646 6.076 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.512 1.891 6.867 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.673 3.492 6.108 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.984 2.838 3.633 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.520 3.738 3.656 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.343 2.306 2.615 1.00 0.00 H new ATOM 416 N GLY A 31 8.654 2.456 2.658 1.00 0.00 N ATOM 417 CA GLY A 31 10.137 2.591 2.585 1.00 0.00 C ATOM 418 C GLY A 31 10.676 3.506 3.693 1.00 0.00 C ATOM 419 O GLY A 31 10.736 3.110 4.840 1.00 0.00 O ATOM 0 H GLY A 31 8.119 3.197 2.204 1.00 0.00 H new ATOM 0 HA2 GLY A 31 10.597 1.607 2.669 1.00 0.00 H new ATOM 0 HA3 GLY A 31 10.419 2.992 1.612 1.00 0.00 H new ATOM 423 N SER A 32 11.063 4.718 3.342 1.00 0.00 N ATOM 424 CA SER A 32 11.638 5.595 4.371 1.00 0.00 C ATOM 425 C SER A 32 11.592 7.077 3.984 1.00 0.00 C ATOM 426 O SER A 32 10.606 7.597 3.513 1.00 0.00 O ATOM 427 CB SER A 32 13.093 5.169 4.577 1.00 0.00 C ATOM 428 OG SER A 32 13.491 5.852 5.755 1.00 0.00 O ATOM 0 H SER A 32 11.000 5.113 2.404 1.00 0.00 H new ATOM 0 HA SER A 32 11.048 5.493 5.282 1.00 0.00 H new ATOM 0 HB2 SER A 32 13.179 4.089 4.694 1.00 0.00 H new ATOM 0 HB3 SER A 32 13.714 5.448 3.726 1.00 0.00 H new ATOM 0 HG SER A 32 12.706 6.258 6.179 1.00 0.00 H new ATOM 434 N ASP A 33 12.705 7.667 4.159 1.00 0.00 N ATOM 435 CA ASP A 33 12.865 9.152 4.014 1.00 0.00 C ATOM 436 C ASP A 33 12.982 9.566 2.562 1.00 0.00 C ATOM 437 O ASP A 33 14.042 9.923 2.085 1.00 0.00 O ATOM 438 CB ASP A 33 14.132 9.575 4.752 1.00 0.00 C ATOM 439 CG ASP A 33 14.145 11.096 4.908 1.00 0.00 C ATOM 440 OD1 ASP A 33 14.507 11.736 3.933 1.00 0.00 O ATOM 441 OD2 ASP A 33 13.793 11.534 5.990 1.00 0.00 O ATOM 0 H ASP A 33 13.566 7.180 4.409 1.00 0.00 H new ATOM 0 HA ASP A 33 11.982 9.636 4.431 1.00 0.00 H new ATOM 0 HB2 ASP A 33 14.172 9.098 5.731 1.00 0.00 H new ATOM 0 HB3 ASP A 33 15.014 9.247 4.201 1.00 0.00 H new ATOM 446 N GLY A 34 11.889 9.500 1.913 1.00 0.00 N ATOM 447 CA GLY A 34 11.831 9.898 0.471 1.00 0.00 C ATOM 448 C GLY A 34 11.466 8.671 -0.319 1.00 0.00 C ATOM 449 O GLY A 34 11.202 8.716 -1.505 1.00 0.00 O ATOM 0 H GLY A 34 11.003 9.184 2.307 1.00 0.00 H new ATOM 0 HA2 GLY A 34 11.093 10.686 0.319 1.00 0.00 H new ATOM 0 HA3 GLY A 34 12.792 10.294 0.143 1.00 0.00 H new ATOM 453 N GLU A 35 11.464 7.598 0.390 1.00 0.00 N ATOM 454 CA GLU A 35 11.123 6.312 -0.178 1.00 0.00 C ATOM 455 C GLU A 35 9.988 5.754 0.601 1.00 0.00 C ATOM 456 O GLU A 35 9.584 4.634 0.434 1.00 0.00 O ATOM 457 CB GLU A 35 12.292 5.419 0.051 1.00 0.00 C ATOM 458 CG GLU A 35 13.158 5.326 -1.202 1.00 0.00 C ATOM 459 CD GLU A 35 12.696 4.141 -2.052 1.00 0.00 C ATOM 460 OE1 GLU A 35 11.542 3.778 -1.893 1.00 0.00 O ATOM 461 OE2 GLU A 35 13.525 3.663 -2.809 1.00 0.00 O ATOM 0 H GLU A 35 11.697 7.571 1.383 1.00 0.00 H new ATOM 0 HA GLU A 35 10.870 6.397 -1.235 1.00 0.00 H new ATOM 0 HB2 GLU A 35 12.887 5.798 0.882 1.00 0.00 H new ATOM 0 HB3 GLU A 35 11.946 4.425 0.334 1.00 0.00 H new ATOM 0 HG2 GLU A 35 13.086 6.250 -1.776 1.00 0.00 H new ATOM 0 HG3 GLU A 35 14.205 5.203 -0.925 1.00 0.00 H new ATOM 468 N LYS A 36 9.522 6.598 1.412 1.00 0.00 N ATOM 469 CA LYS A 36 8.465 6.253 2.419 1.00 0.00 C ATOM 470 C LYS A 36 7.462 5.253 1.923 1.00 0.00 C ATOM 471 O LYS A 36 6.765 4.637 2.704 1.00 0.00 O ATOM 472 CB LYS A 36 7.721 7.529 2.873 1.00 0.00 C ATOM 473 CG LYS A 36 8.168 8.744 2.045 1.00 0.00 C ATOM 474 CD LYS A 36 7.460 10.002 2.575 1.00 0.00 C ATOM 475 CE LYS A 36 6.508 10.544 1.505 1.00 0.00 C ATOM 476 NZ LYS A 36 5.705 11.677 2.052 1.00 0.00 N ATOM 0 H LYS A 36 9.824 7.572 1.446 1.00 0.00 H new ATOM 0 HA LYS A 36 8.991 5.793 3.256 1.00 0.00 H new ATOM 0 HB2 LYS A 36 6.646 7.386 2.766 1.00 0.00 H new ATOM 0 HB3 LYS A 36 7.915 7.712 3.930 1.00 0.00 H new ATOM 0 HG2 LYS A 36 9.249 8.866 2.109 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.927 8.592 0.993 1.00 0.00 H new ATOM 0 HD2 LYS A 36 6.906 9.764 3.483 1.00 0.00 H new ATOM 0 HD3 LYS A 36 8.196 10.761 2.840 1.00 0.00 H new ATOM 0 HE2 LYS A 36 7.077 10.878 0.638 1.00 0.00 H new ATOM 0 HE3 LYS A 36 5.844 9.750 1.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 5.064 12.035 1.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 5.148 11.347 2.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 6.343 12.440 2.356 1.00 0.00 H new ATOM 490 N ASN A 37 7.394 5.102 0.676 1.00 0.00 N ATOM 491 CA ASN A 37 6.456 4.101 0.142 1.00 0.00 C ATOM 492 C ASN A 37 6.880 3.543 -1.208 1.00 0.00 C ATOM 493 O ASN A 37 7.576 4.178 -1.975 1.00 0.00 O ATOM 494 CB ASN A 37 5.089 4.727 -0.021 1.00 0.00 C ATOM 495 CG ASN A 37 4.897 5.876 0.965 1.00 0.00 C ATOM 496 OD1 ASN A 37 4.580 5.673 2.120 1.00 0.00 O ATOM 497 ND2 ASN A 37 5.077 7.095 0.552 1.00 0.00 N ATOM 0 H ASN A 37 7.938 5.618 -0.016 1.00 0.00 H new ATOM 0 HA ASN A 37 6.442 3.279 0.857 1.00 0.00 H new ATOM 0 HB2 ASN A 37 4.971 5.094 -1.041 1.00 0.00 H new ATOM 0 HB3 ASN A 37 4.318 3.973 0.138 1.00 0.00 H new ATOM 0 HD21 ASN A 37 4.952 7.876 1.197 1.00 0.00 H new ATOM 0 HD22 ASN A 37 5.343 7.271 -0.417 1.00 0.00 H new ATOM 504 N GLN A 38 6.433 2.339 -1.449 1.00 0.00 N ATOM 505 CA GLN A 38 6.677 1.685 -2.743 1.00 0.00 C ATOM 506 C GLN A 38 5.534 0.709 -3.008 1.00 0.00 C ATOM 507 O GLN A 38 4.796 0.373 -2.103 1.00 0.00 O ATOM 508 CB GLN A 38 8.001 0.926 -2.715 1.00 0.00 C ATOM 509 CG GLN A 38 8.197 0.233 -4.068 1.00 0.00 C ATOM 510 CD GLN A 38 9.687 -0.035 -4.293 1.00 0.00 C ATOM 511 OE1 GLN A 38 10.319 0.570 -5.136 1.00 0.00 O ATOM 512 NE2 GLN A 38 10.285 -0.934 -3.561 1.00 0.00 N ATOM 0 H GLN A 38 5.900 1.780 -0.783 1.00 0.00 H new ATOM 0 HA GLN A 38 6.729 2.437 -3.531 1.00 0.00 H new ATOM 0 HB2 GLN A 38 8.826 1.611 -2.518 1.00 0.00 H new ATOM 0 HB3 GLN A 38 7.998 0.191 -1.910 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.640 -0.704 -4.093 1.00 0.00 H new ATOM 0 HG3 GLN A 38 7.804 0.859 -4.869 1.00 0.00 H new ATOM 0 HE21 GLN A 38 9.760 -1.445 -2.852 1.00 0.00 H new ATOM 0 HE22 GLN A 38 11.277 -1.125 -3.698 1.00 0.00 H new ATOM 521 N CYS A 39 5.407 0.273 -4.230 1.00 0.00 N ATOM 522 CA CYS A 39 4.288 -0.653 -4.564 1.00 0.00 C ATOM 523 C CYS A 39 4.810 -1.909 -5.254 1.00 0.00 C ATOM 524 O CYS A 39 5.038 -1.901 -6.447 1.00 0.00 O ATOM 525 CB CYS A 39 3.343 0.075 -5.500 1.00 0.00 C ATOM 526 SG CYS A 39 2.806 1.732 -5.011 1.00 0.00 S ATOM 0 H CYS A 39 6.023 0.515 -5.006 1.00 0.00 H new ATOM 0 HA CYS A 39 3.779 -0.954 -3.648 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.825 0.150 -6.475 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.455 -0.543 -5.631 1.00 0.00 H new ATOM 531 N VAL A 40 4.990 -2.969 -4.490 1.00 0.00 N ATOM 532 CA VAL A 40 5.511 -4.237 -5.120 1.00 0.00 C ATOM 533 C VAL A 40 4.475 -5.345 -5.141 1.00 0.00 C ATOM 534 O VAL A 40 3.727 -5.538 -4.227 1.00 0.00 O ATOM 535 CB VAL A 40 6.743 -4.721 -4.368 1.00 0.00 C ATOM 536 CG1 VAL A 40 6.582 -4.424 -2.882 1.00 0.00 C ATOM 537 CG2 VAL A 40 6.925 -6.233 -4.549 1.00 0.00 C ATOM 0 H VAL A 40 4.806 -3.014 -3.488 1.00 0.00 H new ATOM 0 HA VAL A 40 5.763 -3.998 -6.153 1.00 0.00 H new ATOM 0 HB VAL A 40 7.615 -4.203 -4.766 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.464 -4.771 -2.344 1.00 0.00 H new ATOM 0 HG12 VAL A 40 6.467 -3.350 -2.736 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.700 -4.939 -2.502 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.811 -6.561 -4.004 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.049 -6.754 -4.163 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.046 -6.461 -5.608 1.00 0.00 H new ATOM 547 N THR A 41 4.488 -6.037 -6.217 1.00 0.00 N ATOM 548 CA THR A 41 3.573 -7.197 -6.401 1.00 0.00 C ATOM 549 C THR A 41 3.747 -8.237 -5.289 1.00 0.00 C ATOM 550 O THR A 41 4.821 -8.407 -4.754 1.00 0.00 O ATOM 551 CB THR A 41 3.872 -7.847 -7.748 1.00 0.00 C ATOM 552 OG1 THR A 41 2.784 -8.729 -7.982 1.00 0.00 O ATOM 553 CG2 THR A 41 5.100 -8.751 -7.670 1.00 0.00 C ATOM 0 H THR A 41 5.106 -5.854 -7.008 1.00 0.00 H new ATOM 0 HA THR A 41 2.546 -6.835 -6.363 1.00 0.00 H new ATOM 0 HB THR A 41 4.027 -7.076 -8.502 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.911 -9.184 -8.841 1.00 0.00 H new ATOM 0 HG21 THR A 41 5.285 -9.198 -8.647 1.00 0.00 H new ATOM 0 HG22 THR A 41 5.967 -8.162 -7.370 1.00 0.00 H new ATOM 0 HG23 THR A 41 4.926 -9.539 -6.937 1.00 0.00 H new ATOM 561 N GLY A 42 2.678 -8.922 -4.974 1.00 0.00 N ATOM 562 CA GLY A 42 2.760 -9.960 -3.909 1.00 0.00 C ATOM 563 C GLY A 42 1.738 -10.407 -2.854 1.00 0.00 C ATOM 564 O GLY A 42 0.596 -10.674 -3.174 1.00 0.00 O ATOM 0 H GLY A 42 1.761 -8.808 -5.405 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.010 -10.875 -4.445 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.639 -9.680 -3.329 1.00 0.00 H new ATOM 568 N GLU A 43 2.175 -10.468 -1.617 1.00 0.00 N ATOM 569 CA GLU A 43 1.255 -10.915 -0.521 1.00 0.00 C ATOM 570 C GLU A 43 0.949 -9.765 0.444 1.00 0.00 C ATOM 571 O GLU A 43 1.782 -9.384 1.242 1.00 0.00 O ATOM 572 CB GLU A 43 1.933 -12.047 0.255 1.00 0.00 C ATOM 573 CG GLU A 43 1.859 -13.332 -0.567 1.00 0.00 C ATOM 574 CD GLU A 43 0.420 -13.855 -0.563 1.00 0.00 C ATOM 575 OE1 GLU A 43 0.025 -14.347 0.481 1.00 0.00 O ATOM 576 OE2 GLU A 43 -0.202 -13.733 -1.605 1.00 0.00 O ATOM 0 H GLU A 43 3.121 -10.230 -1.321 1.00 0.00 H new ATOM 0 HA GLU A 43 0.318 -11.253 -0.964 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.973 -11.792 0.461 1.00 0.00 H new ATOM 0 HB3 GLU A 43 1.443 -12.188 1.218 1.00 0.00 H new ATOM 0 HG2 GLU A 43 2.186 -13.142 -1.589 1.00 0.00 H new ATOM 0 HG3 GLU A 43 2.532 -14.082 -0.151 1.00 0.00 H new ATOM 583 N GLY A 44 -0.244 -9.243 0.351 1.00 0.00 N ATOM 584 CA GLY A 44 -0.635 -8.126 1.262 1.00 0.00 C ATOM 585 C GLY A 44 -2.083 -8.306 1.726 1.00 0.00 C ATOM 586 O GLY A 44 -2.744 -9.248 1.334 1.00 0.00 O ATOM 0 H GLY A 44 -0.961 -9.538 -0.311 1.00 0.00 H new ATOM 0 HA2 GLY A 44 0.031 -8.100 2.125 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.526 -7.172 0.747 1.00 0.00 H new ATOM 590 N THR A 45 -2.542 -7.397 2.554 1.00 0.00 N ATOM 591 CA THR A 45 -3.948 -7.487 3.055 1.00 0.00 C ATOM 592 C THR A 45 -4.668 -6.126 2.830 1.00 0.00 C ATOM 593 O THR A 45 -4.047 -5.087 2.910 1.00 0.00 O ATOM 594 CB THR A 45 -3.900 -7.835 4.552 1.00 0.00 C ATOM 595 OG1 THR A 45 -4.941 -8.782 4.746 1.00 0.00 O ATOM 596 CG2 THR A 45 -4.275 -6.648 5.445 1.00 0.00 C ATOM 0 H THR A 45 -2.006 -6.602 2.902 1.00 0.00 H new ATOM 0 HA THR A 45 -4.501 -8.257 2.518 1.00 0.00 H new ATOM 0 HB THR A 45 -2.894 -8.169 4.805 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.967 -9.051 5.688 1.00 0.00 H new ATOM 0 HG21 THR A 45 -4.225 -6.950 6.491 1.00 0.00 H new ATOM 0 HG22 THR A 45 -3.580 -5.827 5.270 1.00 0.00 H new ATOM 0 HG23 THR A 45 -5.288 -6.322 5.210 1.00 0.00 H new ATOM 604 N PRO A 46 -5.970 -6.155 2.551 1.00 0.00 N ATOM 605 CA PRO A 46 -6.721 -4.919 2.299 1.00 0.00 C ATOM 606 C PRO A 46 -6.628 -3.954 3.480 1.00 0.00 C ATOM 607 O PRO A 46 -6.248 -4.337 4.570 1.00 0.00 O ATOM 608 CB PRO A 46 -8.178 -5.370 2.111 1.00 0.00 C ATOM 609 CG PRO A 46 -8.219 -6.909 2.338 1.00 0.00 C ATOM 610 CD PRO A 46 -6.775 -7.388 2.486 1.00 0.00 C ATOM 0 HA PRO A 46 -6.325 -4.388 1.433 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.832 -4.860 2.818 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -8.532 -5.120 1.111 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -8.797 -7.150 3.230 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -8.705 -7.408 1.499 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -6.649 -7.990 3.386 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -6.477 -8.010 1.642 1.00 0.00 H new ATOM 618 N GLU A 47 -6.982 -2.714 3.229 1.00 0.00 N ATOM 619 CA GLU A 47 -6.945 -1.698 4.285 1.00 0.00 C ATOM 620 C GLU A 47 -8.334 -1.041 4.442 1.00 0.00 C ATOM 621 O GLU A 47 -8.561 0.042 3.939 1.00 0.00 O ATOM 622 CB GLU A 47 -5.930 -0.631 3.863 1.00 0.00 C ATOM 623 CG GLU A 47 -5.771 0.395 4.977 1.00 0.00 C ATOM 624 CD GLU A 47 -5.130 -0.272 6.196 1.00 0.00 C ATOM 625 OE1 GLU A 47 -4.503 -1.296 5.984 1.00 0.00 O ATOM 626 OE2 GLU A 47 -5.306 0.280 7.270 1.00 0.00 O ATOM 0 H GLU A 47 -7.296 -2.376 2.319 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.667 -2.154 5.235 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.969 -1.096 3.644 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.263 -0.140 2.948 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -5.152 1.225 4.636 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -6.742 0.810 5.245 1.00 0.00 H new ATOM 633 N PRO A 48 -9.243 -1.706 5.138 1.00 0.00 N ATOM 634 CA PRO A 48 -10.586 -1.160 5.341 1.00 0.00 C ATOM 635 C PRO A 48 -10.514 0.147 6.129 1.00 0.00 C ATOM 636 O PRO A 48 -9.791 0.246 7.102 1.00 0.00 O ATOM 637 CB PRO A 48 -11.338 -2.229 6.148 1.00 0.00 C ATOM 638 CG PRO A 48 -10.358 -3.419 6.372 1.00 0.00 C ATOM 639 CD PRO A 48 -9.004 -3.019 5.764 1.00 0.00 C ATOM 0 HA PRO A 48 -11.083 -0.937 4.397 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -11.674 -1.824 7.102 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -12.227 -2.560 5.612 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -10.253 -3.635 7.435 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -10.739 -4.324 5.899 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -8.230 -2.957 6.529 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -8.669 -3.752 5.030 1.00 0.00 H new ATOM 647 N GLN A 49 -11.259 1.128 5.692 1.00 0.00 N ATOM 648 CA GLN A 49 -11.222 2.441 6.397 1.00 0.00 C ATOM 649 C GLN A 49 -11.287 2.233 7.910 1.00 0.00 C ATOM 650 O GLN A 49 -11.764 1.178 8.290 1.00 0.00 O ATOM 651 CB GLN A 49 -12.434 3.287 5.955 1.00 0.00 C ATOM 652 CG GLN A 49 -11.970 4.518 5.154 1.00 0.00 C ATOM 653 CD GLN A 49 -13.103 5.543 5.118 1.00 0.00 C ATOM 654 OE1 GLN A 49 -13.721 5.837 6.228 1.00 0.00 O flip ATOM 655 NE2 GLN A 49 -13.433 6.087 4.082 1.00 0.00 N flip ATOM 656 OXT GLN A 49 -10.855 3.142 8.600 1.00 0.00 O ATOM 0 H GLN A 49 -11.884 1.078 4.887 1.00 0.00 H new ATOM 0 HA GLN A 49 -10.292 2.952 6.146 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -13.105 2.681 5.346 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -13.000 3.607 6.830 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -11.083 4.954 5.613 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -11.694 4.226 4.141 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -12.952 5.860 3.211 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -14.190 6.770 4.084 1.00 0.00 H new TER 665 GLN A 49