USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 323 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 12 ASN : amide:sc= -7.39! C(o=-13!,f=-10!) USER MOD Set 1.2: A 24 GLN : amide:sc= -5.29! K(o=-13!,f=-7.4) USER MOD Single : A 1 VAL N :NH3+ -160:sc= -0.111 (180deg=-0.644) USER MOD Single : A 3 TYR OH : rot 180:sc= -0.154 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.914! USER MOD Single : A 7 THR OG1 : rot -7:sc= 0.953 USER MOD Single : A 9 SER OG : rot 180:sc= 0.167 USER MOD Single : A 11 GLN : amide:sc= -2.19! C(o=-2.2!,f=-17!) USER MOD Single : A 19 SER OG : rot 57:sc= 0.599! USER MOD Single : A 20 ASN : amide:sc= -0.0155 X(o=-0.015,f=0) USER MOD Single : A 26 ASN : amide:sc= -6.31! C(o=-6.3!,f=-11!) USER MOD Single : A 27 LYS NZ :NH3+ -144:sc= -4.74! (180deg=-9.27!) USER MOD Single : A 32 SER OG : rot 29:sc= 1.16 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -8.41! C(o=-8.4!,f=-5.3!) 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 USER MOD Single : A 47 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00145) USER MOD Single : A 49 GLN : amide:sc= -2.7! C(o=-2.7!,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -14.827 5.451 -5.049 1.00 0.00 N ATOM 2 CA VAL A 1 -14.698 4.894 -3.674 1.00 0.00 C ATOM 3 C VAL A 1 -13.239 4.979 -3.228 1.00 0.00 C ATOM 4 O VAL A 1 -12.455 4.089 -3.496 1.00 0.00 O ATOM 5 CB VAL A 1 -15.144 3.427 -3.638 1.00 0.00 C ATOM 6 CG1 VAL A 1 -15.126 2.927 -2.190 1.00 0.00 C ATOM 7 CG2 VAL A 1 -16.570 3.312 -4.187 1.00 0.00 C ATOM 0 H1 VAL A 1 -15.818 5.710 -5.227 1.00 0.00 H new ATOM 0 H2 VAL A 1 -14.227 6.296 -5.139 1.00 0.00 H new ATOM 0 H3 VAL A 1 -14.526 4.737 -5.743 1.00 0.00 H new ATOM 0 HA VAL A 1 -15.334 5.474 -3.005 1.00 0.00 H new ATOM 0 HB VAL A 1 -14.466 2.828 -4.246 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -15.443 1.884 -2.161 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -14.116 3.011 -1.789 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -15.807 3.530 -1.589 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -16.887 2.269 -4.161 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -17.245 3.911 -3.576 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -16.594 3.673 -5.215 1.00 0.00 H new ATOM 19 N VAL A 2 -12.900 6.046 -2.557 1.00 0.00 N ATOM 20 CA VAL A 2 -11.497 6.191 -2.088 1.00 0.00 C ATOM 21 C VAL A 2 -11.279 5.347 -0.834 1.00 0.00 C ATOM 22 O VAL A 2 -12.213 4.788 -0.293 1.00 0.00 O ATOM 23 CB VAL A 2 -11.222 7.666 -1.772 1.00 0.00 C ATOM 24 CG1 VAL A 2 -9.741 7.851 -1.420 1.00 0.00 C ATOM 25 CG2 VAL A 2 -11.555 8.512 -3.005 1.00 0.00 C ATOM 0 H VAL A 2 -13.527 6.814 -2.317 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.816 5.850 -2.868 1.00 0.00 H new ATOM 0 HB VAL A 2 -11.837 7.978 -0.928 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -9.549 8.900 -1.196 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -9.495 7.243 -0.549 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -9.125 7.541 -2.264 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.362 9.563 -2.788 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.934 8.194 -3.843 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -12.606 8.382 -3.263 1.00 0.00 H new ATOM 35 N TYR A 3 -10.051 5.279 -0.400 1.00 0.00 N ATOM 36 CA TYR A 3 -9.725 4.466 0.784 1.00 0.00 C ATOM 37 C TYR A 3 -9.254 5.362 1.927 1.00 0.00 C ATOM 38 O TYR A 3 -10.009 6.141 2.478 1.00 0.00 O ATOM 39 CB TYR A 3 -8.649 3.427 0.365 1.00 0.00 C ATOM 40 CG TYR A 3 -9.361 2.141 -0.090 1.00 0.00 C ATOM 41 CD1 TYR A 3 -9.707 1.165 0.828 1.00 0.00 C ATOM 42 CD2 TYR A 3 -9.719 1.964 -1.416 1.00 0.00 C ATOM 43 CE1 TYR A 3 -10.407 0.044 0.429 1.00 0.00 C ATOM 44 CE2 TYR A 3 -10.420 0.843 -1.810 1.00 0.00 C ATOM 45 CZ TYR A 3 -10.771 -0.124 -0.892 1.00 0.00 C ATOM 46 OH TYR A 3 -11.482 -1.238 -1.287 1.00 0.00 O ATOM 0 H TYR A 3 -9.258 5.760 -0.825 1.00 0.00 H new ATOM 0 HA TYR A 3 -10.604 3.936 1.150 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.033 3.824 -0.442 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.982 3.215 1.201 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -9.427 1.281 1.865 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.447 2.710 -2.148 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -10.672 -0.708 1.157 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.696 0.722 -2.847 1.00 0.00 H new ATOM 0 HH TYR A 3 -11.653 -1.192 -2.251 1.00 0.00 H new ATOM 56 N THR A 4 -8.046 5.226 2.240 1.00 0.00 N ATOM 57 CA THR A 4 -7.442 6.017 3.344 1.00 0.00 C ATOM 58 C THR A 4 -5.926 5.823 3.293 1.00 0.00 C ATOM 59 O THR A 4 -5.421 5.195 2.385 1.00 0.00 O ATOM 60 CB THR A 4 -8.022 5.538 4.695 1.00 0.00 C ATOM 61 OG1 THR A 4 -6.937 5.534 5.609 1.00 0.00 O ATOM 62 CG2 THR A 4 -8.476 4.083 4.628 1.00 0.00 C ATOM 0 H THR A 4 -7.403 4.583 1.777 1.00 0.00 H new ATOM 0 HA THR A 4 -7.672 7.077 3.237 1.00 0.00 H new ATOM 0 HB THR A 4 -8.859 6.181 4.967 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.251 5.237 6.489 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.878 3.782 5.596 1.00 0.00 H new ATOM 0 HG22 THR A 4 -9.248 3.978 3.866 1.00 0.00 H new ATOM 0 HG23 THR A 4 -7.627 3.448 4.374 1.00 0.00 H new ATOM 70 N ASP A 5 -5.226 6.347 4.248 1.00 0.00 N ATOM 71 CA ASP A 5 -3.771 6.231 4.197 1.00 0.00 C ATOM 72 C ASP A 5 -3.280 4.955 4.845 1.00 0.00 C ATOM 73 O ASP A 5 -3.724 4.568 5.907 1.00 0.00 O ATOM 74 CB ASP A 5 -3.184 7.379 4.951 1.00 0.00 C ATOM 75 CG ASP A 5 -4.270 8.417 5.235 1.00 0.00 C ATOM 76 OD1 ASP A 5 -4.781 8.946 4.262 1.00 0.00 O ATOM 77 OD2 ASP A 5 -4.530 8.622 6.410 1.00 0.00 O ATOM 0 H ASP A 5 -5.604 6.846 5.053 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.469 6.226 3.150 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.749 7.028 5.887 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.377 7.831 4.374 1.00 0.00 H new ATOM 82 N CYS A 6 -2.375 4.337 4.179 1.00 0.00 N ATOM 83 CA CYS A 6 -1.732 3.135 4.742 1.00 0.00 C ATOM 84 C CYS A 6 -1.279 3.388 6.157 1.00 0.00 C ATOM 85 O CYS A 6 -1.044 4.516 6.547 1.00 0.00 O ATOM 86 CB CYS A 6 -0.509 2.847 3.918 1.00 0.00 C ATOM 87 SG CYS A 6 -0.561 3.327 2.192 1.00 0.00 S ATOM 0 H CYS A 6 -2.044 4.612 3.254 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.442 2.308 4.733 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.339 3.348 4.384 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.312 1.776 3.966 1.00 0.00 H new ATOM 92 N THR A 7 -1.171 2.336 6.894 1.00 0.00 N ATOM 93 CA THR A 7 -0.652 2.460 8.269 1.00 0.00 C ATOM 94 C THR A 7 0.378 1.391 8.500 1.00 0.00 C ATOM 95 O THR A 7 0.895 1.225 9.587 1.00 0.00 O ATOM 96 CB THR A 7 -1.804 2.328 9.275 1.00 0.00 C ATOM 97 OG1 THR A 7 -1.183 2.364 10.552 1.00 0.00 O ATOM 98 CG2 THR A 7 -2.468 0.950 9.195 1.00 0.00 C ATOM 0 H THR A 7 -1.420 1.390 6.604 1.00 0.00 H new ATOM 0 HA THR A 7 -0.190 3.438 8.406 1.00 0.00 H new ATOM 0 HB THR A 7 -2.546 3.104 9.087 1.00 0.00 H new ATOM 0 HG1 THR A 7 -0.209 2.348 10.443 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.279 0.894 9.922 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.868 0.796 8.193 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.731 0.178 9.414 1.00 0.00 H new ATOM 106 N GLU A 8 0.654 0.683 7.458 1.00 0.00 N ATOM 107 CA GLU A 8 1.675 -0.407 7.569 1.00 0.00 C ATOM 108 C GLU A 8 2.098 -0.968 6.200 1.00 0.00 C ATOM 109 O GLU A 8 1.278 -1.272 5.363 1.00 0.00 O ATOM 110 CB GLU A 8 1.116 -1.527 8.447 1.00 0.00 C ATOM 111 CG GLU A 8 0.252 -2.441 7.599 1.00 0.00 C ATOM 112 CD GLU A 8 -0.657 -3.268 8.511 1.00 0.00 C ATOM 113 OE1 GLU A 8 -0.143 -3.721 9.521 1.00 0.00 O ATOM 114 OE2 GLU A 8 -1.813 -3.400 8.146 1.00 0.00 O ATOM 0 H GLU A 8 0.230 0.799 6.538 1.00 0.00 H new ATOM 0 HA GLU A 8 2.570 0.021 8.020 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.931 -2.093 8.898 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.529 -1.107 9.264 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.348 -1.852 6.905 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.880 -3.099 6.998 1.00 0.00 H new ATOM 121 N SER A 9 3.389 -1.088 6.021 1.00 0.00 N ATOM 122 CA SER A 9 3.932 -1.670 4.811 1.00 0.00 C ATOM 123 C SER A 9 3.126 -2.898 4.395 1.00 0.00 C ATOM 124 O SER A 9 2.340 -3.417 5.163 1.00 0.00 O ATOM 125 CB SER A 9 5.354 -2.075 5.164 1.00 0.00 C ATOM 126 OG SER A 9 5.654 -1.307 6.321 1.00 0.00 O ATOM 0 H SER A 9 4.090 -0.790 6.699 1.00 0.00 H new ATOM 0 HA SER A 9 3.898 -0.969 3.977 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.426 -3.144 5.365 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.045 -1.856 4.350 1.00 0.00 H new ATOM 0 HG SER A 9 6.564 -1.510 6.621 1.00 0.00 H new ATOM 132 N GLY A 10 3.339 -3.338 3.189 1.00 0.00 N ATOM 133 CA GLY A 10 2.584 -4.520 2.698 1.00 0.00 C ATOM 134 C GLY A 10 1.096 -4.183 2.524 1.00 0.00 C ATOM 135 O GLY A 10 0.259 -5.063 2.498 1.00 0.00 O ATOM 0 H GLY A 10 3.999 -2.933 2.525 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.000 -4.853 1.747 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.695 -5.346 3.401 1.00 0.00 H new ATOM 139 N GLN A 11 0.798 -2.915 2.412 1.00 0.00 N ATOM 140 CA GLN A 11 -0.625 -2.502 2.252 1.00 0.00 C ATOM 141 C GLN A 11 -1.048 -2.551 0.769 1.00 0.00 C ATOM 142 O GLN A 11 -0.299 -3.017 -0.066 1.00 0.00 O ATOM 143 CB GLN A 11 -0.727 -1.067 2.748 1.00 0.00 C ATOM 144 CG GLN A 11 -2.046 -0.826 3.498 1.00 0.00 C ATOM 145 CD GLN A 11 -1.769 -0.711 4.998 1.00 0.00 C ATOM 146 OE1 GLN A 11 -0.798 -0.113 5.419 1.00 0.00 O ATOM 147 NE2 GLN A 11 -2.601 -1.255 5.836 1.00 0.00 N ATOM 0 H GLN A 11 1.475 -2.152 2.424 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.275 -3.174 2.812 1.00 0.00 H new ATOM 0 HB2 GLN A 11 0.113 -0.847 3.407 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.657 -0.382 1.903 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.522 0.085 3.135 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.739 -1.645 3.308 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.418 -1.758 5.490 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.437 -1.179 6.840 1.00 0.00 H new ATOM 156 N ASN A 12 -2.251 -2.066 0.460 1.00 0.00 N ATOM 157 CA ASN A 12 -2.692 -2.104 -0.984 1.00 0.00 C ATOM 158 C ASN A 12 -3.740 -1.038 -1.345 1.00 0.00 C ATOM 159 O ASN A 12 -3.460 -0.130 -2.102 1.00 0.00 O ATOM 160 CB ASN A 12 -3.270 -3.490 -1.303 1.00 0.00 C ATOM 161 CG ASN A 12 -2.389 -4.580 -0.694 1.00 0.00 C ATOM 162 OD1 ASN A 12 -2.388 -4.796 0.501 1.00 0.00 O ATOM 163 ND2 ASN A 12 -1.626 -5.292 -1.479 1.00 0.00 N ATOM 0 H ASN A 12 -2.917 -1.663 1.120 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.804 -1.890 -1.579 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -4.284 -3.569 -0.910 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.335 -3.626 -2.383 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -1.034 -6.024 -1.088 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -1.622 -5.116 -2.484 1.00 0.00 H new ATOM 170 N LEU A 13 -4.911 -1.163 -0.806 1.00 0.00 N ATOM 171 CA LEU A 13 -5.988 -0.218 -1.166 1.00 0.00 C ATOM 172 C LEU A 13 -5.750 1.124 -0.519 1.00 0.00 C ATOM 173 O LEU A 13 -6.665 1.896 -0.336 1.00 0.00 O ATOM 174 CB LEU A 13 -7.346 -0.749 -0.675 1.00 0.00 C ATOM 175 CG LEU A 13 -7.610 -2.133 -1.250 1.00 0.00 C ATOM 176 CD1 LEU A 13 -8.416 -2.950 -0.236 1.00 0.00 C ATOM 177 CD2 LEU A 13 -8.412 -2.004 -2.546 1.00 0.00 C ATOM 0 H LEU A 13 -5.169 -1.881 -0.129 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.993 -0.114 -2.251 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.355 -0.792 0.414 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.141 -0.066 -0.974 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.663 -2.630 -1.458 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.609 -3.943 -0.641 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -7.850 -3.040 0.691 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.363 -2.449 -0.036 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.601 -2.996 -2.957 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.361 -1.510 -2.339 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.846 -1.414 -3.267 1.00 0.00 H new ATOM 189 N CYS A 14 -4.528 1.374 -0.193 1.00 0.00 N ATOM 190 CA CYS A 14 -4.188 2.667 0.457 1.00 0.00 C ATOM 191 C CYS A 14 -3.303 3.472 -0.417 1.00 0.00 C ATOM 192 O CYS A 14 -2.854 3.023 -1.432 1.00 0.00 O ATOM 193 CB CYS A 14 -3.388 2.422 1.684 1.00 0.00 C ATOM 194 SG CYS A 14 -1.701 1.896 1.383 1.00 0.00 S ATOM 0 H CYS A 14 -3.742 0.742 -0.346 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.129 3.177 0.665 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.369 3.336 2.278 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.890 1.662 2.283 1.00 0.00 H new ATOM 199 N LEU A 15 -2.976 4.605 0.073 1.00 0.00 N ATOM 200 CA LEU A 15 -2.141 5.519 -0.694 1.00 0.00 C ATOM 201 C LEU A 15 -0.735 5.101 -0.547 1.00 0.00 C ATOM 202 O LEU A 15 0.071 5.726 0.115 1.00 0.00 O ATOM 203 CB LEU A 15 -2.349 6.914 -0.192 1.00 0.00 C ATOM 204 CG LEU A 15 -3.816 7.074 0.127 1.00 0.00 C ATOM 205 CD1 LEU A 15 -4.103 8.533 0.367 1.00 0.00 C ATOM 206 CD2 LEU A 15 -4.674 6.578 -1.039 1.00 0.00 C ATOM 0 H LEU A 15 -3.258 4.944 0.993 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.406 5.496 -1.751 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.743 7.095 0.696 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.040 7.641 -0.943 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.056 6.487 1.014 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.160 8.663 0.599 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.502 8.889 1.204 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.855 9.105 -0.527 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.729 6.700 -0.793 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.441 7.155 -1.934 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.464 5.524 -1.223 1.00 0.00 H new ATOM 218 N CYS A 16 -0.481 4.045 -1.176 1.00 0.00 N ATOM 219 CA CYS A 16 0.867 3.445 -1.089 1.00 0.00 C ATOM 220 C CYS A 16 1.867 4.310 -1.824 1.00 0.00 C ATOM 221 O CYS A 16 2.549 5.120 -1.228 1.00 0.00 O ATOM 222 CB CYS A 16 0.832 2.085 -1.732 1.00 0.00 C ATOM 223 SG CYS A 16 -0.067 0.765 -0.861 1.00 0.00 S ATOM 0 H CYS A 16 -1.145 3.542 -1.765 1.00 0.00 H new ATOM 0 HA CYS A 16 1.162 3.365 -0.043 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.392 2.193 -2.723 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.861 1.754 -1.874 1.00 0.00 H new ATOM 228 N GLU A 17 1.939 4.127 -3.108 1.00 0.00 N ATOM 229 CA GLU A 17 2.891 4.968 -3.891 1.00 0.00 C ATOM 230 C GLU A 17 2.306 6.364 -4.095 1.00 0.00 C ATOM 231 O GLU A 17 1.229 6.520 -4.636 1.00 0.00 O ATOM 232 CB GLU A 17 3.140 4.311 -5.252 1.00 0.00 C ATOM 233 CG GLU A 17 4.641 4.324 -5.555 1.00 0.00 C ATOM 234 CD GLU A 17 5.134 5.770 -5.614 1.00 0.00 C ATOM 235 OE1 GLU A 17 4.603 6.489 -6.443 1.00 0.00 O ATOM 236 OE2 GLU A 17 6.013 6.074 -4.825 1.00 0.00 O ATOM 0 H GLU A 17 1.396 3.450 -3.644 1.00 0.00 H new ATOM 0 HA GLU A 17 3.831 5.054 -3.346 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.767 3.287 -5.247 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.596 4.845 -6.031 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.183 3.774 -4.786 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.836 3.822 -6.503 1.00 0.00 H new ATOM 243 N GLY A 18 3.033 7.355 -3.652 1.00 0.00 N ATOM 244 CA GLY A 18 2.523 8.746 -3.776 1.00 0.00 C ATOM 245 C GLY A 18 1.192 8.878 -3.033 1.00 0.00 C ATOM 246 O GLY A 18 1.101 8.571 -1.861 1.00 0.00 O ATOM 0 H GLY A 18 3.949 7.261 -3.214 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.250 9.447 -3.366 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.390 9.002 -4.827 1.00 0.00 H new ATOM 250 N SER A 19 0.192 9.332 -3.739 1.00 0.00 N ATOM 251 CA SER A 19 -1.153 9.473 -3.131 1.00 0.00 C ATOM 252 C SER A 19 -2.080 8.504 -3.808 1.00 0.00 C ATOM 253 O SER A 19 -3.271 8.451 -3.567 1.00 0.00 O ATOM 254 CB SER A 19 -1.628 10.874 -3.374 1.00 0.00 C ATOM 255 OG SER A 19 -2.857 10.717 -4.068 1.00 0.00 O ATOM 0 H SER A 19 0.254 9.612 -4.718 1.00 0.00 H new ATOM 0 HA SER A 19 -1.125 9.270 -2.061 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.767 11.414 -2.437 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.908 11.440 -3.965 1.00 0.00 H new ATOM 0 HG SER A 19 -3.466 10.166 -3.534 1.00 0.00 H new ATOM 261 N ASN A 20 -1.473 7.769 -4.634 1.00 0.00 N ATOM 262 CA ASN A 20 -2.194 6.759 -5.467 1.00 0.00 C ATOM 263 C ASN A 20 -2.489 5.482 -4.684 1.00 0.00 C ATOM 264 O ASN A 20 -1.681 5.029 -3.871 1.00 0.00 O ATOM 265 CB ASN A 20 -1.302 6.396 -6.652 1.00 0.00 C ATOM 266 CG ASN A 20 -1.904 6.948 -7.943 1.00 0.00 C ATOM 267 OD1 ASN A 20 -2.072 6.238 -8.917 1.00 0.00 O ATOM 268 ND2 ASN A 20 -2.239 8.206 -7.998 1.00 0.00 N ATOM 0 H ASN A 20 -0.466 7.805 -4.795 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.142 7.192 -5.786 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.302 6.803 -6.504 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.198 5.313 -6.722 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -2.639 8.590 -8.854 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -2.101 8.807 -7.185 1.00 0.00 H new ATOM 275 N VAL A 21 -3.639 4.912 -4.938 1.00 0.00 N ATOM 276 CA VAL A 21 -3.944 3.650 -4.270 1.00 0.00 C ATOM 277 C VAL A 21 -3.332 2.502 -5.047 1.00 0.00 C ATOM 278 O VAL A 21 -3.418 2.445 -6.257 1.00 0.00 O ATOM 279 CB VAL A 21 -5.452 3.421 -4.152 1.00 0.00 C ATOM 280 CG1 VAL A 21 -5.748 1.921 -3.963 1.00 0.00 C ATOM 281 CG2 VAL A 21 -5.962 4.130 -2.930 1.00 0.00 C ATOM 0 H VAL A 21 -4.356 5.271 -5.569 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.524 3.698 -3.265 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.931 3.792 -5.058 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.824 1.770 -3.880 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.368 1.364 -4.820 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.261 1.566 -3.055 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.037 3.971 -2.839 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.461 3.737 -2.045 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.759 5.197 -3.017 1.00 0.00 H new ATOM 291 N CYS A 22 -2.730 1.618 -4.338 1.00 0.00 N ATOM 292 CA CYS A 22 -2.188 0.401 -5.012 1.00 0.00 C ATOM 293 C CYS A 22 -3.336 -0.567 -5.271 1.00 0.00 C ATOM 294 O CYS A 22 -4.416 -0.147 -5.604 1.00 0.00 O ATOM 295 CB CYS A 22 -1.072 -0.205 -4.174 1.00 0.00 C ATOM 296 SG CYS A 22 0.478 -0.608 -5.038 1.00 0.00 S ATOM 0 H CYS A 22 -2.583 1.669 -3.330 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.745 0.654 -5.975 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.840 0.488 -3.366 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.451 -1.117 -3.713 1.00 0.00 H new ATOM 301 N GLY A 23 -3.111 -1.816 -5.153 1.00 0.00 N ATOM 302 CA GLY A 23 -4.219 -2.731 -5.424 1.00 0.00 C ATOM 303 C GLY A 23 -3.893 -4.118 -4.940 1.00 0.00 C ATOM 304 O GLY A 23 -2.930 -4.724 -5.362 1.00 0.00 O ATOM 0 H GLY A 23 -2.225 -2.244 -4.885 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.123 -2.372 -4.932 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.426 -2.753 -6.494 1.00 0.00 H new ATOM 308 N GLN A 24 -4.701 -4.563 -4.041 1.00 0.00 N ATOM 309 CA GLN A 24 -4.559 -5.934 -3.506 1.00 0.00 C ATOM 310 C GLN A 24 -4.088 -6.861 -4.612 1.00 0.00 C ATOM 311 O GLN A 24 -4.370 -6.639 -5.773 1.00 0.00 O ATOM 312 CB GLN A 24 -5.920 -6.386 -2.981 1.00 0.00 C ATOM 313 CG GLN A 24 -5.742 -7.637 -2.139 1.00 0.00 C ATOM 314 CD GLN A 24 -5.038 -7.281 -0.830 1.00 0.00 C ATOM 315 OE1 GLN A 24 -4.641 -8.144 -0.072 1.00 0.00 O ATOM 316 NE2 GLN A 24 -4.861 -6.026 -0.524 1.00 0.00 N ATOM 0 H GLN A 24 -5.472 -4.026 -3.643 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.827 -5.956 -2.699 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.374 -5.594 -2.385 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.595 -6.586 -3.813 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.712 -8.088 -1.930 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.158 -8.376 -2.688 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -5.191 -5.296 -1.155 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -4.392 -5.774 0.346 1.00 0.00 H new ATOM 325 N GLY A 25 -3.386 -7.878 -4.235 1.00 0.00 N ATOM 326 CA GLY A 25 -2.754 -8.735 -5.257 1.00 0.00 C ATOM 327 C GLY A 25 -1.342 -8.199 -5.452 1.00 0.00 C ATOM 328 O GLY A 25 -0.497 -8.831 -6.055 1.00 0.00 O ATOM 0 H GLY A 25 -3.222 -8.153 -3.267 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.733 -9.776 -4.933 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.314 -8.703 -6.191 1.00 0.00 H new ATOM 332 N ASN A 26 -1.137 -7.012 -4.920 1.00 0.00 N ATOM 333 CA ASN A 26 0.206 -6.384 -4.972 1.00 0.00 C ATOM 334 C ASN A 26 0.787 -6.331 -3.571 1.00 0.00 C ATOM 335 O ASN A 26 0.347 -7.034 -2.684 1.00 0.00 O ATOM 336 CB ASN A 26 0.089 -4.950 -5.502 1.00 0.00 C ATOM 337 CG ASN A 26 1.380 -4.510 -6.173 1.00 0.00 C ATOM 338 OD1 ASN A 26 1.950 -5.208 -6.983 1.00 0.00 O ATOM 339 ND2 ASN A 26 1.863 -3.337 -5.871 1.00 0.00 N ATOM 0 H ASN A 26 -1.853 -6.457 -4.452 1.00 0.00 H new ATOM 0 HA ASN A 26 0.848 -6.971 -5.629 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -0.734 -4.888 -6.214 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -0.147 -4.273 -4.681 1.00 0.00 H new ATOM 0 HD21 ASN A 26 2.720 -3.008 -6.316 1.00 0.00 H new ATOM 0 HD22 ASN A 26 1.384 -2.748 -5.189 1.00 0.00 H new ATOM 346 N LYS A 27 1.761 -5.502 -3.403 1.00 0.00 N ATOM 347 CA LYS A 27 2.381 -5.366 -2.054 1.00 0.00 C ATOM 348 C LYS A 27 3.165 -4.072 -1.967 1.00 0.00 C ATOM 349 O LYS A 27 4.187 -3.940 -2.615 1.00 0.00 O ATOM 350 CB LYS A 27 3.361 -6.526 -1.853 1.00 0.00 C ATOM 351 CG LYS A 27 3.121 -7.230 -0.510 1.00 0.00 C ATOM 352 CD LYS A 27 4.425 -7.939 -0.068 1.00 0.00 C ATOM 353 CE LYS A 27 5.392 -6.939 0.612 1.00 0.00 C ATOM 354 NZ LYS A 27 6.171 -6.187 -0.403 1.00 0.00 N ATOM 0 H LYS A 27 2.161 -4.910 -4.132 1.00 0.00 H new ATOM 0 HA LYS A 27 1.597 -5.372 -1.297 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.252 -7.243 -2.667 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.384 -6.152 -1.893 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.813 -6.506 0.244 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.313 -7.955 -0.605 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.188 -8.749 0.622 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.910 -8.390 -0.934 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.826 -6.243 1.232 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.071 -7.476 1.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.134 -6.021 -0.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.216 -6.738 -1.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.709 -5.274 -0.589 1.00 0.00 H new ATOM 368 N CYS A 28 2.684 -3.134 -1.186 1.00 0.00 N ATOM 369 CA CYS A 28 3.446 -1.885 -1.038 1.00 0.00 C ATOM 370 C CYS A 28 4.135 -1.807 0.271 1.00 0.00 C ATOM 371 O CYS A 28 3.536 -1.885 1.313 1.00 0.00 O ATOM 372 CB CYS A 28 2.552 -0.700 -1.172 1.00 0.00 C ATOM 373 SG CYS A 28 0.792 -0.964 -1.464 1.00 0.00 S ATOM 0 H CYS A 28 1.812 -3.189 -0.660 1.00 0.00 H new ATOM 0 HA CYS A 28 4.193 -1.883 -1.831 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.650 -0.109 -0.261 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.934 -0.090 -1.991 1.00 0.00 H new ATOM 378 N ILE A 29 5.389 -1.599 0.166 1.00 0.00 N ATOM 379 CA ILE A 29 6.243 -1.526 1.413 1.00 0.00 C ATOM 380 C ILE A 29 6.638 -0.071 1.734 1.00 0.00 C ATOM 381 O ILE A 29 7.387 0.515 1.004 1.00 0.00 O ATOM 382 CB ILE A 29 7.498 -2.358 1.173 1.00 0.00 C ATOM 383 CG1 ILE A 29 7.114 -3.839 1.024 1.00 0.00 C ATOM 384 CG2 ILE A 29 8.491 -2.192 2.324 1.00 0.00 C ATOM 385 CD1 ILE A 29 6.432 -4.370 2.307 1.00 0.00 C ATOM 0 H ILE A 29 5.889 -1.472 -0.714 1.00 0.00 H new ATOM 0 HA ILE A 29 5.678 -1.910 2.262 1.00 0.00 H new ATOM 0 HB ILE A 29 7.975 -2.010 0.257 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.442 -3.960 0.175 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.005 -4.429 0.811 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.378 -2.795 2.129 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.777 -1.144 2.410 1.00 0.00 H new ATOM 0 HG23 ILE A 29 8.027 -2.519 3.255 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.171 -5.420 2.173 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.116 -4.271 3.150 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.528 -3.794 2.503 1.00 0.00 H new ATOM 397 N LEU A 30 6.143 0.468 2.856 1.00 0.00 N ATOM 398 CA LEU A 30 6.447 1.928 3.194 1.00 0.00 C ATOM 399 C LEU A 30 7.868 2.099 3.732 1.00 0.00 C ATOM 400 O LEU A 30 8.232 1.513 4.733 1.00 0.00 O ATOM 401 CB LEU A 30 5.460 2.417 4.266 1.00 0.00 C ATOM 402 CG LEU A 30 4.018 2.128 3.814 1.00 0.00 C ATOM 403 CD1 LEU A 30 3.113 2.008 5.044 1.00 0.00 C ATOM 404 CD2 LEU A 30 3.516 3.265 2.919 1.00 0.00 C ATOM 0 H LEU A 30 5.559 -0.024 3.532 1.00 0.00 H new ATOM 0 HA LEU A 30 6.349 2.509 2.277 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.661 1.918 5.214 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.591 3.486 4.434 1.00 0.00 H new ATOM 0 HG LEU A 30 3.998 1.194 3.252 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.091 1.803 4.725 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.466 1.194 5.677 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.138 2.941 5.606 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.495 3.055 2.602 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.538 4.202 3.475 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.158 3.348 2.042 1.00 0.00 H new ATOM 416 N GLY A 31 8.644 2.906 3.051 1.00 0.00 N ATOM 417 CA GLY A 31 10.025 3.172 3.535 1.00 0.00 C ATOM 418 C GLY A 31 9.981 3.726 4.965 1.00 0.00 C ATOM 419 O GLY A 31 10.576 3.167 5.865 1.00 0.00 O ATOM 0 H GLY A 31 8.381 3.386 2.190 1.00 0.00 H new ATOM 0 HA2 GLY A 31 10.611 2.254 3.510 1.00 0.00 H new ATOM 0 HA3 GLY A 31 10.520 3.884 2.875 1.00 0.00 H new ATOM 423 N SER A 32 9.276 4.817 5.145 1.00 0.00 N ATOM 424 CA SER A 32 9.177 5.402 6.510 1.00 0.00 C ATOM 425 C SER A 32 8.090 6.481 6.561 1.00 0.00 C ATOM 426 O SER A 32 8.344 7.641 6.306 1.00 0.00 O ATOM 427 CB SER A 32 10.524 6.023 6.875 1.00 0.00 C ATOM 428 OG SER A 32 11.222 4.974 7.532 1.00 0.00 O ATOM 0 H SER A 32 8.773 5.319 4.414 1.00 0.00 H new ATOM 0 HA SER A 32 8.915 4.615 7.217 1.00 0.00 H new ATOM 0 HB2 SER A 32 11.059 6.364 5.989 1.00 0.00 H new ATOM 0 HB3 SER A 32 10.401 6.889 7.526 1.00 0.00 H new ATOM 0 HG SER A 32 10.916 4.110 7.185 1.00 0.00 H new ATOM 434 N ASP A 33 6.896 6.070 6.880 1.00 0.00 N ATOM 435 CA ASP A 33 5.783 7.057 6.989 1.00 0.00 C ATOM 436 C ASP A 33 5.477 7.676 5.626 1.00 0.00 C ATOM 437 O ASP A 33 5.435 8.882 5.483 1.00 0.00 O ATOM 438 CB ASP A 33 6.195 8.163 7.964 1.00 0.00 C ATOM 439 CG ASP A 33 7.095 7.571 9.051 1.00 0.00 C ATOM 440 OD1 ASP A 33 6.849 6.425 9.391 1.00 0.00 O ATOM 441 OD2 ASP A 33 7.976 8.298 9.478 1.00 0.00 O ATOM 0 H ASP A 33 6.641 5.101 7.069 1.00 0.00 H new ATOM 0 HA ASP A 33 4.890 6.546 7.349 1.00 0.00 H new ATOM 0 HB2 ASP A 33 6.722 8.955 7.432 1.00 0.00 H new ATOM 0 HB3 ASP A 33 5.311 8.615 8.414 1.00 0.00 H new ATOM 446 N GLY A 34 5.266 6.839 4.654 1.00 0.00 N ATOM 447 CA GLY A 34 4.964 7.361 3.295 1.00 0.00 C ATOM 448 C GLY A 34 6.244 7.841 2.616 1.00 0.00 C ATOM 449 O GLY A 34 6.217 8.311 1.496 1.00 0.00 O ATOM 0 H GLY A 34 5.289 5.823 4.739 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.496 6.581 2.694 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.251 8.182 3.364 1.00 0.00 H new ATOM 453 N GLU A 35 7.344 7.711 3.308 1.00 0.00 N ATOM 454 CA GLU A 35 8.620 8.151 2.723 1.00 0.00 C ATOM 455 C GLU A 35 8.924 7.374 1.466 1.00 0.00 C ATOM 456 O GLU A 35 8.384 7.628 0.407 1.00 0.00 O ATOM 457 CB GLU A 35 9.742 7.951 3.762 1.00 0.00 C ATOM 458 CG GLU A 35 9.822 9.193 4.648 1.00 0.00 C ATOM 459 CD GLU A 35 10.588 10.291 3.906 1.00 0.00 C ATOM 460 OE1 GLU A 35 11.673 9.976 3.443 1.00 0.00 O ATOM 461 OE2 GLU A 35 10.045 11.381 3.844 1.00 0.00 O ATOM 0 H GLU A 35 7.403 7.320 4.248 1.00 0.00 H new ATOM 0 HA GLU A 35 8.551 9.206 2.457 1.00 0.00 H new ATOM 0 HB2 GLU A 35 9.541 7.068 4.368 1.00 0.00 H new ATOM 0 HB3 GLU A 35 10.695 7.784 3.260 1.00 0.00 H new ATOM 0 HG2 GLU A 35 8.820 9.539 4.901 1.00 0.00 H new ATOM 0 HG3 GLU A 35 10.323 8.954 5.586 1.00 0.00 H new ATOM 468 N LYS A 36 9.773 6.461 1.624 1.00 0.00 N ATOM 469 CA LYS A 36 10.220 5.649 0.481 1.00 0.00 C ATOM 470 C LYS A 36 9.409 4.376 0.335 1.00 0.00 C ATOM 471 O LYS A 36 9.913 3.277 0.457 1.00 0.00 O ATOM 472 CB LYS A 36 11.692 5.334 0.646 1.00 0.00 C ATOM 473 CG LYS A 36 12.452 6.418 -0.075 1.00 0.00 C ATOM 474 CD LYS A 36 13.940 6.319 0.277 1.00 0.00 C ATOM 475 CE LYS A 36 14.734 7.298 -0.593 1.00 0.00 C ATOM 476 NZ LYS A 36 16.197 7.071 -0.429 1.00 0.00 N ATOM 0 H LYS A 36 10.202 6.219 2.517 1.00 0.00 H new ATOM 0 HA LYS A 36 10.065 6.223 -0.433 1.00 0.00 H new ATOM 0 HB2 LYS A 36 11.966 5.306 1.701 1.00 0.00 H new ATOM 0 HB3 LYS A 36 11.927 4.354 0.230 1.00 0.00 H new ATOM 0 HG2 LYS A 36 12.315 6.319 -1.152 1.00 0.00 H new ATOM 0 HG3 LYS A 36 12.065 7.397 0.207 1.00 0.00 H new ATOM 0 HD2 LYS A 36 14.092 6.547 1.332 1.00 0.00 H new ATOM 0 HD3 LYS A 36 14.296 5.301 0.117 1.00 0.00 H new ATOM 0 HE2 LYS A 36 14.455 7.173 -1.639 1.00 0.00 H new ATOM 0 HE3 LYS A 36 14.486 8.323 -0.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 16.721 7.743 -1.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 16.461 7.213 0.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 16.432 6.099 -0.714 1.00 0.00 H new ATOM 490 N ASN A 37 8.165 4.554 0.112 1.00 0.00 N ATOM 491 CA ASN A 37 7.311 3.416 -0.137 1.00 0.00 C ATOM 492 C ASN A 37 7.432 2.941 -1.573 1.00 0.00 C ATOM 493 O ASN A 37 7.634 3.726 -2.480 1.00 0.00 O ATOM 494 CB ASN A 37 5.858 3.842 0.103 1.00 0.00 C ATOM 495 CG ASN A 37 5.295 4.364 -1.188 1.00 0.00 C ATOM 496 OD1 ASN A 37 5.194 5.554 -1.413 1.00 0.00 O ATOM 497 ND2 ASN A 37 4.917 3.505 -2.065 1.00 0.00 N ATOM 0 H ASN A 37 7.699 5.461 0.092 1.00 0.00 H new ATOM 0 HA ASN A 37 7.609 2.605 0.528 1.00 0.00 H new ATOM 0 HB2 ASN A 37 5.269 2.996 0.459 1.00 0.00 H new ATOM 0 HB3 ASN A 37 5.811 4.610 0.875 1.00 0.00 H new ATOM 0 HD21 ASN A 37 4.530 3.821 -2.954 1.00 0.00 H new ATOM 0 HD22 ASN A 37 5.004 2.507 -1.872 1.00 0.00 H new ATOM 504 N GLN A 38 7.309 1.660 -1.739 1.00 0.00 N ATOM 505 CA GLN A 38 7.278 1.083 -3.104 1.00 0.00 C ATOM 506 C GLN A 38 5.942 0.366 -3.267 1.00 0.00 C ATOM 507 O GLN A 38 5.222 0.197 -2.304 1.00 0.00 O ATOM 508 CB GLN A 38 8.432 0.095 -3.283 1.00 0.00 C ATOM 509 CG GLN A 38 8.352 -0.514 -4.688 1.00 0.00 C ATOM 510 CD GLN A 38 9.732 -1.030 -5.102 1.00 0.00 C ATOM 511 OE1 GLN A 38 10.218 -0.739 -6.179 1.00 0.00 O ATOM 512 NE2 GLN A 38 10.396 -1.797 -4.282 1.00 0.00 N ATOM 0 H GLN A 38 7.228 0.982 -0.981 1.00 0.00 H new ATOM 0 HA GLN A 38 7.387 1.866 -3.855 1.00 0.00 H new ATOM 0 HB2 GLN A 38 9.387 0.602 -3.146 1.00 0.00 H new ATOM 0 HB3 GLN A 38 8.377 -0.690 -2.528 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.628 -1.329 -4.702 1.00 0.00 H new ATOM 0 HG3 GLN A 38 8.003 0.234 -5.400 1.00 0.00 H new ATOM 0 HE21 GLN A 38 9.995 -2.045 -3.378 1.00 0.00 H new ATOM 0 HE22 GLN A 38 11.317 -2.149 -4.545 1.00 0.00 H new ATOM 521 N CYS A 39 5.640 -0.048 -4.458 1.00 0.00 N ATOM 522 CA CYS A 39 4.341 -0.716 -4.687 1.00 0.00 C ATOM 523 C CYS A 39 4.558 -1.870 -5.633 1.00 0.00 C ATOM 524 O CYS A 39 4.365 -1.750 -6.829 1.00 0.00 O ATOM 525 CB CYS A 39 3.349 0.297 -5.272 1.00 0.00 C ATOM 526 SG CYS A 39 1.862 0.664 -4.304 1.00 0.00 S ATOM 0 H CYS A 39 6.235 0.047 -5.281 1.00 0.00 H new ATOM 0 HA CYS A 39 3.930 -1.096 -3.752 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.882 1.233 -5.438 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.033 -0.067 -6.249 1.00 0.00 H new ATOM 531 N VAL A 40 4.992 -2.974 -5.078 1.00 0.00 N ATOM 532 CA VAL A 40 5.301 -4.137 -5.975 1.00 0.00 C ATOM 533 C VAL A 40 4.566 -5.436 -5.605 1.00 0.00 C ATOM 534 O VAL A 40 4.330 -5.744 -4.453 1.00 0.00 O ATOM 535 CB VAL A 40 6.818 -4.350 -5.956 1.00 0.00 C ATOM 536 CG1 VAL A 40 7.191 -5.796 -5.566 1.00 0.00 C ATOM 537 CG2 VAL A 40 7.365 -4.061 -7.353 1.00 0.00 C ATOM 0 H VAL A 40 5.143 -3.122 -4.080 1.00 0.00 H new ATOM 0 HA VAL A 40 4.941 -3.892 -6.974 1.00 0.00 H new ATOM 0 HB VAL A 40 7.249 -3.679 -5.213 1.00 0.00 H new ATOM 0 HG11 VAL A 40 8.276 -5.904 -5.565 1.00 0.00 H new ATOM 0 HG12 VAL A 40 6.803 -6.016 -4.571 1.00 0.00 H new ATOM 0 HG13 VAL A 40 6.758 -6.490 -6.286 1.00 0.00 H new ATOM 0 HG21 VAL A 40 8.445 -4.208 -7.358 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.903 -4.738 -8.072 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.137 -3.031 -7.627 1.00 0.00 H new ATOM 547 N THR A 41 4.171 -6.104 -6.660 1.00 0.00 N ATOM 548 CA THR A 41 3.589 -7.491 -6.596 1.00 0.00 C ATOM 549 C THR A 41 3.866 -8.210 -5.271 1.00 0.00 C ATOM 550 O THR A 41 4.860 -7.973 -4.615 1.00 0.00 O ATOM 551 CB THR A 41 4.203 -8.307 -7.747 1.00 0.00 C ATOM 552 OG1 THR A 41 3.157 -9.158 -8.187 1.00 0.00 O ATOM 553 CG2 THR A 41 5.313 -9.259 -7.268 1.00 0.00 C ATOM 0 H THR A 41 4.229 -5.731 -7.607 1.00 0.00 H new ATOM 0 HA THR A 41 2.506 -7.403 -6.679 1.00 0.00 H new ATOM 0 HB THR A 41 4.615 -7.624 -8.490 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.477 -9.713 -8.929 1.00 0.00 H new ATOM 0 HG21 THR A 41 5.712 -9.810 -8.119 1.00 0.00 H new ATOM 0 HG22 THR A 41 6.112 -8.682 -6.803 1.00 0.00 H new ATOM 0 HG23 THR A 41 4.902 -9.960 -6.542 1.00 0.00 H new ATOM 561 N GLY A 42 2.977 -9.114 -4.940 1.00 0.00 N ATOM 562 CA GLY A 42 3.136 -9.912 -3.688 1.00 0.00 C ATOM 563 C GLY A 42 1.772 -10.115 -3.031 1.00 0.00 C ATOM 564 O GLY A 42 0.779 -10.282 -3.711 1.00 0.00 O ATOM 0 H GLY A 42 2.144 -9.333 -5.487 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.588 -10.877 -3.915 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.809 -9.399 -3.001 1.00 0.00 H new ATOM 568 N GLU A 43 1.742 -10.090 -1.729 1.00 0.00 N ATOM 569 CA GLU A 43 0.453 -10.290 -1.034 1.00 0.00 C ATOM 570 C GLU A 43 0.524 -9.770 0.405 1.00 0.00 C ATOM 571 O GLU A 43 1.217 -10.325 1.237 1.00 0.00 O ATOM 572 CB GLU A 43 0.123 -11.791 -1.020 1.00 0.00 C ATOM 573 CG GLU A 43 -1.093 -12.070 -1.919 1.00 0.00 C ATOM 574 CD GLU A 43 -1.151 -13.565 -2.236 1.00 0.00 C ATOM 575 OE1 GLU A 43 -0.323 -13.980 -3.031 1.00 0.00 O ATOM 576 OE2 GLU A 43 -2.019 -14.206 -1.669 1.00 0.00 O ATOM 0 H GLU A 43 2.550 -9.941 -1.125 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.323 -9.736 -1.562 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.982 -12.364 -1.368 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.085 -12.117 -0.001 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -2.009 -11.756 -1.419 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -1.019 -11.493 -2.841 1.00 0.00 H new ATOM 583 N GLY A 44 -0.196 -8.710 0.662 1.00 0.00 N ATOM 584 CA GLY A 44 -0.216 -8.141 2.040 1.00 0.00 C ATOM 585 C GLY A 44 -1.401 -7.869 2.970 1.00 0.00 C ATOM 586 O GLY A 44 -1.764 -8.708 3.771 1.00 0.00 O ATOM 0 H GLY A 44 -0.769 -8.215 -0.021 1.00 0.00 H new ATOM 0 HA2 GLY A 44 0.442 -8.792 2.616 1.00 0.00 H new ATOM 0 HA3 GLY A 44 0.288 -7.179 1.948 1.00 0.00 H new ATOM 590 N THR A 45 -1.978 -6.698 2.851 1.00 0.00 N ATOM 591 CA THR A 45 -3.153 -6.380 3.686 1.00 0.00 C ATOM 592 C THR A 45 -4.129 -5.441 2.901 1.00 0.00 C ATOM 593 O THR A 45 -3.723 -4.401 2.421 1.00 0.00 O ATOM 594 CB THR A 45 -2.670 -5.714 4.962 1.00 0.00 C ATOM 595 OG1 THR A 45 -3.147 -6.548 6.008 1.00 0.00 O ATOM 596 CG2 THR A 45 -3.318 -4.344 5.228 1.00 0.00 C ATOM 0 H THR A 45 -1.681 -5.960 2.213 1.00 0.00 H new ATOM 0 HA THR A 45 -3.696 -7.291 3.937 1.00 0.00 H new ATOM 0 HB THR A 45 -1.591 -5.578 4.893 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.870 -6.179 6.873 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.924 -3.929 6.156 1.00 0.00 H new ATOM 0 HG22 THR A 45 -3.091 -3.668 4.404 1.00 0.00 H new ATOM 0 HG23 THR A 45 -4.398 -4.463 5.313 1.00 0.00 H new ATOM 604 N PRO A 46 -5.391 -5.844 2.753 1.00 0.00 N ATOM 605 CA PRO A 46 -6.403 -4.984 2.118 1.00 0.00 C ATOM 606 C PRO A 46 -6.888 -3.897 3.083 1.00 0.00 C ATOM 607 O PRO A 46 -7.728 -4.150 3.923 1.00 0.00 O ATOM 608 CB PRO A 46 -7.575 -5.929 1.811 1.00 0.00 C ATOM 609 CG PRO A 46 -7.312 -7.249 2.593 1.00 0.00 C ATOM 610 CD PRO A 46 -5.879 -7.174 3.140 1.00 0.00 C ATOM 0 HA PRO A 46 -6.002 -4.483 1.237 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.521 -5.482 2.116 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -7.644 -6.122 0.741 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -8.029 -7.364 3.406 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -7.430 -8.113 1.940 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -5.863 -7.300 4.223 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -5.254 -7.961 2.718 1.00 0.00 H new ATOM 618 N LYS A 47 -6.357 -2.713 2.955 1.00 0.00 N ATOM 619 CA LYS A 47 -6.803 -1.630 3.851 1.00 0.00 C ATOM 620 C LYS A 47 -8.358 -1.496 3.772 1.00 0.00 C ATOM 621 O LYS A 47 -8.876 -1.125 2.737 1.00 0.00 O ATOM 622 CB LYS A 47 -6.150 -0.324 3.385 1.00 0.00 C ATOM 623 CG LYS A 47 -6.403 0.760 4.422 1.00 0.00 C ATOM 624 CD LYS A 47 -5.270 0.758 5.445 1.00 0.00 C ATOM 625 CE LYS A 47 -5.652 1.666 6.617 1.00 0.00 C ATOM 626 NZ LYS A 47 -6.527 0.935 7.575 1.00 0.00 N ATOM 0 H LYS A 47 -5.642 -2.458 2.274 1.00 0.00 H new ATOM 0 HA LYS A 47 -6.518 -1.848 4.880 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -5.079 -0.468 3.247 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -6.558 -0.023 2.420 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -6.468 1.734 3.937 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -7.357 0.587 4.920 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.085 -0.256 5.800 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -4.346 1.108 4.984 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -4.752 2.011 7.127 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.168 2.552 6.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -6.764 1.558 8.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -7.401 0.642 7.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -6.028 0.094 7.929 1.00 0.00 H new ATOM 640 N PRO A 48 -9.084 -1.799 4.864 1.00 0.00 N ATOM 641 CA PRO A 48 -10.553 -1.744 4.827 1.00 0.00 C ATOM 642 C PRO A 48 -11.046 -0.339 4.472 1.00 0.00 C ATOM 643 O PRO A 48 -10.407 0.643 4.793 1.00 0.00 O ATOM 644 CB PRO A 48 -11.011 -2.118 6.247 1.00 0.00 C ATOM 645 CG PRO A 48 -9.736 -2.414 7.087 1.00 0.00 C ATOM 646 CD PRO A 48 -8.520 -2.193 6.174 1.00 0.00 C ATOM 0 HA PRO A 48 -10.954 -2.418 4.070 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -11.583 -1.304 6.692 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -11.664 -2.990 6.222 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -9.688 -1.757 7.955 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -9.753 -3.437 7.462 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -7.866 -1.416 6.571 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -7.922 -3.100 6.088 1.00 0.00 H new ATOM 654 N GLN A 49 -12.173 -0.274 3.814 1.00 0.00 N ATOM 655 CA GLN A 49 -12.715 1.054 3.425 1.00 0.00 C ATOM 656 C GLN A 49 -12.760 1.985 4.639 1.00 0.00 C ATOM 657 O GLN A 49 -12.472 3.153 4.437 1.00 0.00 O ATOM 658 CB GLN A 49 -14.135 0.887 2.865 1.00 0.00 C ATOM 659 CG GLN A 49 -14.314 -0.535 2.316 1.00 0.00 C ATOM 660 CD GLN A 49 -14.694 -1.480 3.460 1.00 0.00 C ATOM 661 OE1 GLN A 49 -14.797 -1.081 4.603 1.00 0.00 O ATOM 662 NE2 GLN A 49 -14.912 -2.739 3.195 1.00 0.00 N ATOM 0 H GLN A 49 -12.735 -1.077 3.532 1.00 0.00 H new ATOM 0 HA GLN A 49 -12.066 1.488 2.665 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -14.869 1.080 3.647 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -14.312 1.617 2.075 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -15.088 -0.545 1.549 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -13.392 -0.872 1.843 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -14.827 -3.081 2.238 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -15.167 -3.381 3.945 1.00 0.00 H new TER 671 GLN A 49