USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 318 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 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 31 HIS : no HE2:sc= 0.676 K(o=0.68,f=-3.2!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= 0.905 K(o=0.9,f=0) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 HIS : no HD1:sc=-0.00429 X(o=-0.0043,f=0) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 HIS : no HD1:sc= -0.136 X(o=-0.14,f=-0.11) USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 24 -13.067 -23.089 -1.327 1.00 0.00 N ATOM 2 CA GLY A 24 -12.461 -22.247 -0.273 1.00 0.00 C ATOM 3 C GLY A 24 -11.410 -21.295 -0.831 1.00 0.00 C ATOM 4 O GLY A 24 -11.053 -21.368 -2.009 1.00 0.00 O ATOM 0 HA2 GLY A 24 -13.242 -21.672 0.224 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.005 -22.886 0.483 1.00 0.00 H new ATOM 10 N ALA A 25 -10.903 -20.398 0.018 1.00 0.00 N ATOM 11 CA ALA A 25 -9.864 -19.413 -0.312 1.00 0.00 C ATOM 12 C ALA A 25 -8.951 -19.107 0.898 1.00 0.00 C ATOM 13 O ALA A 25 -9.261 -19.465 2.039 1.00 0.00 O ATOM 14 CB ALA A 25 -10.552 -18.140 -0.833 1.00 0.00 C ATOM 0 H ALA A 25 -11.213 -20.333 0.987 1.00 0.00 H new ATOM 0 HA ALA A 25 -9.213 -19.823 -1.084 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.797 -17.395 -1.084 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -11.135 -18.380 -1.722 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -11.212 -17.742 -0.063 1.00 0.00 H new ATOM 20 N SER A 26 -7.842 -18.403 0.644 1.00 0.00 N ATOM 21 CA SER A 26 -6.776 -18.093 1.616 1.00 0.00 C ATOM 22 C SER A 26 -6.404 -16.603 1.577 1.00 0.00 C ATOM 23 O SER A 26 -5.234 -16.228 1.488 1.00 0.00 O ATOM 24 CB SER A 26 -5.552 -18.997 1.386 1.00 0.00 C ATOM 25 OG SER A 26 -5.887 -20.373 1.522 1.00 0.00 O ATOM 0 H SER A 26 -7.651 -18.016 -0.280 1.00 0.00 H new ATOM 0 HA SER A 26 -7.154 -18.300 2.617 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.147 -18.817 0.390 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.769 -18.740 2.100 1.00 0.00 H new ATOM 0 HG SER A 26 -5.089 -20.921 1.368 1.00 0.00 H new ATOM 31 N GLU A 27 -7.421 -15.736 1.610 1.00 0.00 N ATOM 32 CA GLU A 27 -7.337 -14.261 1.581 1.00 0.00 C ATOM 33 C GLU A 27 -6.771 -13.644 2.892 1.00 0.00 C ATOM 34 O GLU A 27 -7.263 -12.640 3.411 1.00 0.00 O ATOM 35 CB GLU A 27 -8.724 -13.713 1.183 1.00 0.00 C ATOM 36 CG GLU A 27 -8.673 -12.288 0.613 1.00 0.00 C ATOM 37 CD GLU A 27 -10.065 -11.822 0.145 1.00 0.00 C ATOM 38 OE1 GLU A 27 -10.918 -11.478 1.002 1.00 0.00 O ATOM 39 OE2 GLU A 27 -10.316 -11.785 -1.084 1.00 0.00 O ATOM 0 H GLU A 27 -8.387 -16.059 1.661 1.00 0.00 H new ATOM 0 HA GLU A 27 -6.605 -13.956 0.833 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.171 -14.377 0.443 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.376 -13.724 2.056 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -8.294 -11.604 1.372 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -7.975 -12.253 -0.224 1.00 0.00 H new ATOM 46 N GLU A 28 -5.744 -14.271 3.473 1.00 0.00 N ATOM 47 CA GLU A 28 -5.024 -13.803 4.668 1.00 0.00 C ATOM 48 C GLU A 28 -4.210 -12.521 4.382 1.00 0.00 C ATOM 49 O GLU A 28 -4.077 -11.656 5.251 1.00 0.00 O ATOM 50 CB GLU A 28 -4.119 -14.950 5.162 1.00 0.00 C ATOM 51 CG GLU A 28 -3.859 -14.975 6.677 1.00 0.00 C ATOM 52 CD GLU A 28 -2.916 -13.866 7.189 1.00 0.00 C ATOM 53 OE1 GLU A 28 -1.767 -13.759 6.695 1.00 0.00 O ATOM 54 OE2 GLU A 28 -3.293 -13.138 8.141 1.00 0.00 O ATOM 0 H GLU A 28 -5.375 -15.151 3.113 1.00 0.00 H new ATOM 0 HA GLU A 28 -5.741 -13.537 5.445 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -4.571 -15.898 4.872 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -3.161 -14.883 4.647 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -4.813 -14.890 7.197 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -3.436 -15.944 6.943 1.00 0.00 H new ATOM 61 N ASN A 29 -3.704 -12.369 3.150 1.00 0.00 N ATOM 62 CA ASN A 29 -2.977 -11.180 2.695 1.00 0.00 C ATOM 63 C ASN A 29 -3.872 -9.924 2.678 1.00 0.00 C ATOM 64 O ASN A 29 -5.018 -9.951 2.212 1.00 0.00 O ATOM 65 CB ASN A 29 -2.376 -11.442 1.297 1.00 0.00 C ATOM 66 CG ASN A 29 -1.167 -12.370 1.286 1.00 0.00 C ATOM 67 OD1 ASN A 29 -0.654 -12.812 2.305 1.00 0.00 O ATOM 68 ND2 ASN A 29 -0.653 -12.684 0.118 1.00 0.00 N ATOM 0 H ASN A 29 -3.792 -13.085 2.429 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.173 -10.985 3.405 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.150 -11.868 0.658 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -2.088 -10.488 0.856 1.00 0.00 H new ATOM 0 HD21 ASN A 29 0.165 -13.291 0.067 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -1.073 -12.321 -0.738 1.00 0.00 H new ATOM 75 N ILE A 30 -3.323 -8.801 3.148 1.00 0.00 N ATOM 76 CA ILE A 30 -3.980 -7.483 3.147 1.00 0.00 C ATOM 77 C ILE A 30 -4.217 -6.999 1.705 1.00 0.00 C ATOM 78 O ILE A 30 -3.362 -7.157 0.828 1.00 0.00 O ATOM 79 CB ILE A 30 -3.152 -6.488 3.996 1.00 0.00 C ATOM 80 CG1 ILE A 30 -3.195 -6.916 5.485 1.00 0.00 C ATOM 81 CG2 ILE A 30 -3.675 -5.046 3.846 1.00 0.00 C ATOM 82 CD1 ILE A 30 -2.192 -6.195 6.396 1.00 0.00 C ATOM 0 H ILE A 30 -2.386 -8.778 3.551 1.00 0.00 H new ATOM 0 HA ILE A 30 -4.965 -7.557 3.608 1.00 0.00 H new ATOM 0 HB ILE A 30 -2.123 -6.507 3.637 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -4.201 -6.743 5.868 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.011 -7.989 5.545 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.070 -4.374 4.456 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -3.612 -4.743 2.801 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -4.713 -4.999 4.175 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -2.299 -6.562 7.417 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -1.178 -6.388 6.045 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -2.386 -5.123 6.374 1.00 0.00 H new ATOM 94 N HIS A 31 -5.398 -6.416 1.467 1.00 0.00 N ATOM 95 CA HIS A 31 -5.928 -6.071 0.139 1.00 0.00 C ATOM 96 C HIS A 31 -6.741 -4.760 0.170 1.00 0.00 C ATOM 97 O HIS A 31 -7.971 -4.766 0.245 1.00 0.00 O ATOM 98 CB HIS A 31 -6.712 -7.276 -0.431 1.00 0.00 C ATOM 99 CG HIS A 31 -7.755 -7.862 0.499 1.00 0.00 C ATOM 100 ND1 HIS A 31 -7.533 -8.805 1.490 1.00 0.00 N ATOM 101 CD2 HIS A 31 -9.085 -7.542 0.523 1.00 0.00 C ATOM 102 CE1 HIS A 31 -8.702 -9.029 2.122 1.00 0.00 C ATOM 103 NE2 HIS A 31 -9.662 -8.277 1.544 1.00 0.00 N ATOM 0 H HIS A 31 -6.036 -6.161 2.221 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.101 -5.870 -0.542 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -7.203 -6.967 -1.354 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.002 -8.060 -0.695 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -6.641 -9.251 1.704 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -9.590 -6.847 -0.132 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -8.847 -9.701 2.955 1.00 0.00 H new ATOM 112 N PHE A 32 -6.051 -3.618 0.158 1.00 0.00 N ATOM 113 CA PHE A 32 -6.684 -2.292 0.117 1.00 0.00 C ATOM 114 C PHE A 32 -7.289 -1.983 -1.264 1.00 0.00 C ATOM 115 O PHE A 32 -6.659 -2.223 -2.297 1.00 0.00 O ATOM 116 CB PHE A 32 -5.653 -1.216 0.482 1.00 0.00 C ATOM 117 CG PHE A 32 -5.224 -1.213 1.934 1.00 0.00 C ATOM 118 CD1 PHE A 32 -6.126 -0.774 2.921 1.00 0.00 C ATOM 119 CD2 PHE A 32 -3.930 -1.633 2.301 1.00 0.00 C ATOM 120 CE1 PHE A 32 -5.742 -0.767 4.272 1.00 0.00 C ATOM 121 CE2 PHE A 32 -3.549 -1.629 3.655 1.00 0.00 C ATOM 122 CZ PHE A 32 -4.457 -1.197 4.639 1.00 0.00 C ATOM 0 H PHE A 32 -5.032 -3.583 0.176 1.00 0.00 H new ATOM 0 HA PHE A 32 -7.498 -2.292 0.842 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -4.770 -1.352 -0.143 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -6.068 -0.238 0.238 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -7.114 -0.442 2.639 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -3.232 -1.958 1.544 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -6.435 -0.431 5.029 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -2.560 -1.957 3.939 1.00 0.00 H new ATOM 0 HZ PHE A 32 -4.165 -1.196 5.679 1.00 0.00 H new ATOM 132 N SER A 33 -8.494 -1.404 -1.282 1.00 0.00 N ATOM 133 CA SER A 33 -9.150 -0.919 -2.510 1.00 0.00 C ATOM 134 C SER A 33 -8.436 0.312 -3.103 1.00 0.00 C ATOM 135 O SER A 33 -8.252 0.399 -4.322 1.00 0.00 O ATOM 136 CB SER A 33 -10.616 -0.593 -2.190 1.00 0.00 C ATOM 137 OG SER A 33 -11.358 -0.300 -3.364 1.00 0.00 O ATOM 0 H SER A 33 -9.050 -1.256 -0.440 1.00 0.00 H new ATOM 0 HA SER A 33 -9.096 -1.703 -3.265 1.00 0.00 H new ATOM 0 HB2 SER A 33 -11.072 -1.437 -1.673 1.00 0.00 H new ATOM 0 HB3 SER A 33 -10.659 0.258 -1.510 1.00 0.00 H new ATOM 0 HG SER A 33 -12.286 -0.099 -3.123 1.00 0.00 H new ATOM 143 N SER A 34 -7.967 1.223 -2.236 1.00 0.00 N ATOM 144 CA SER A 34 -7.225 2.452 -2.574 1.00 0.00 C ATOM 145 C SER A 34 -6.339 2.906 -1.402 1.00 0.00 C ATOM 146 O SER A 34 -6.701 2.711 -0.240 1.00 0.00 O ATOM 147 CB SER A 34 -8.211 3.602 -2.863 1.00 0.00 C ATOM 148 OG SER A 34 -8.947 3.415 -4.061 1.00 0.00 O ATOM 0 H SER A 34 -8.101 1.119 -1.230 1.00 0.00 H new ATOM 0 HA SER A 34 -6.611 2.227 -3.446 1.00 0.00 H new ATOM 0 HB2 SER A 34 -8.905 3.696 -2.028 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.658 4.540 -2.925 1.00 0.00 H new ATOM 0 HG SER A 34 -9.556 4.172 -4.192 1.00 0.00 H new ATOM 154 N CYS A 35 -5.236 3.612 -1.685 1.00 0.00 N ATOM 155 CA CYS A 35 -4.414 4.287 -0.661 1.00 0.00 C ATOM 156 C CYS A 35 -5.189 5.270 0.239 1.00 0.00 C ATOM 157 O CYS A 35 -4.769 5.511 1.369 1.00 0.00 O ATOM 158 CB CYS A 35 -3.228 5.017 -1.312 1.00 0.00 C ATOM 159 SG CYS A 35 -1.748 4.004 -1.554 1.00 0.00 S ATOM 0 H CYS A 35 -4.884 3.734 -2.634 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.062 3.487 -0.010 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.546 5.406 -2.279 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.965 5.876 -0.694 1.00 0.00 H new ATOM 164 N LYS A 36 -6.333 5.807 -0.208 1.00 0.00 N ATOM 165 CA LYS A 36 -7.230 6.652 0.609 1.00 0.00 C ATOM 166 C LYS A 36 -7.692 5.955 1.898 1.00 0.00 C ATOM 167 O LYS A 36 -7.725 6.572 2.961 1.00 0.00 O ATOM 168 CB LYS A 36 -8.437 7.114 -0.230 1.00 0.00 C ATOM 169 CG LYS A 36 -8.027 7.867 -1.509 1.00 0.00 C ATOM 170 CD LYS A 36 -9.248 8.491 -2.202 1.00 0.00 C ATOM 171 CE LYS A 36 -8.886 9.136 -3.548 1.00 0.00 C ATOM 172 NZ LYS A 36 -8.763 8.134 -4.643 1.00 0.00 N ATOM 0 H LYS A 36 -6.670 5.667 -1.160 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.656 7.525 0.920 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -9.037 6.246 -0.503 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -9.070 7.760 0.379 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.308 8.648 -1.260 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.528 7.181 -2.194 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -10.005 7.723 -2.361 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -9.690 9.243 -1.548 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.648 9.868 -3.813 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -7.945 9.677 -3.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -8.518 8.618 -5.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -8.018 7.449 -4.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -9.668 7.634 -4.760 1.00 0.00 H new ATOM 186 N GLU A 37 -7.991 4.659 1.816 1.00 0.00 N ATOM 187 CA GLU A 37 -8.359 3.816 2.963 1.00 0.00 C ATOM 188 C GLU A 37 -7.142 3.471 3.842 1.00 0.00 C ATOM 189 O GLU A 37 -7.247 3.423 5.069 1.00 0.00 O ATOM 190 CB GLU A 37 -9.041 2.550 2.416 1.00 0.00 C ATOM 191 CG GLU A 37 -9.638 1.651 3.504 1.00 0.00 C ATOM 192 CD GLU A 37 -10.508 0.542 2.879 1.00 0.00 C ATOM 193 OE1 GLU A 37 -11.730 0.490 3.170 1.00 0.00 O ATOM 194 OE2 GLU A 37 -9.982 -0.285 2.094 1.00 0.00 O ATOM 0 H GLU A 37 -7.985 4.150 0.932 1.00 0.00 H new ATOM 0 HA GLU A 37 -9.045 4.360 3.612 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.832 2.844 1.726 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.314 1.976 1.842 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -8.837 1.203 4.093 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -10.240 2.250 4.188 1.00 0.00 H new ATOM 201 N ALA A 38 -5.967 3.291 3.232 1.00 0.00 N ATOM 202 CA ALA A 38 -4.709 3.071 3.943 1.00 0.00 C ATOM 203 C ALA A 38 -4.295 4.312 4.771 1.00 0.00 C ATOM 204 O ALA A 38 -4.047 4.203 5.976 1.00 0.00 O ATOM 205 CB ALA A 38 -3.654 2.656 2.906 1.00 0.00 C ATOM 0 H ALA A 38 -5.864 3.294 2.217 1.00 0.00 H new ATOM 0 HA ALA A 38 -4.818 2.272 4.677 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -2.701 2.484 3.406 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.973 1.740 2.408 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.538 3.449 2.167 1.00 0.00 H new ATOM 211 N TRP A 39 -4.312 5.511 4.177 1.00 0.00 N ATOM 212 CA TRP A 39 -4.039 6.783 4.865 1.00 0.00 C ATOM 213 C TRP A 39 -4.996 7.060 6.035 1.00 0.00 C ATOM 214 O TRP A 39 -4.554 7.560 7.070 1.00 0.00 O ATOM 215 CB TRP A 39 -4.072 7.948 3.860 1.00 0.00 C ATOM 216 CG TRP A 39 -2.875 8.107 2.967 1.00 0.00 C ATOM 217 CD1 TRP A 39 -1.583 8.038 3.362 1.00 0.00 C ATOM 218 CD2 TRP A 39 -2.833 8.420 1.537 1.00 0.00 C ATOM 219 NE1 TRP A 39 -0.753 8.280 2.286 1.00 0.00 N ATOM 220 CE2 TRP A 39 -1.467 8.514 1.134 1.00 0.00 C ATOM 221 CE3 TRP A 39 -3.805 8.649 0.540 1.00 0.00 C ATOM 222 CZ2 TRP A 39 -1.088 8.794 -0.188 1.00 0.00 C ATOM 223 CZ3 TRP A 39 -3.439 8.921 -0.793 1.00 0.00 C ATOM 224 CH2 TRP A 39 -2.083 8.991 -1.159 1.00 0.00 C ATOM 0 H TRP A 39 -4.520 5.629 3.185 1.00 0.00 H new ATOM 0 HA TRP A 39 -3.042 6.695 5.297 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -4.953 7.827 3.229 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -4.204 8.875 4.419 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.251 7.826 4.368 1.00 0.00 H new ATOM 0 HE1 TRP A 39 0.266 8.285 2.339 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -4.852 8.615 0.804 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -0.044 8.857 -0.455 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -4.205 9.077 -1.539 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -1.808 9.196 -2.183 1.00 0.00 H new ATOM 235 N ALA A 40 -6.275 6.680 5.928 1.00 0.00 N ATOM 236 CA ALA A 40 -7.244 6.781 7.029 1.00 0.00 C ATOM 237 C ALA A 40 -6.885 5.911 8.259 1.00 0.00 C ATOM 238 O ALA A 40 -7.311 6.212 9.377 1.00 0.00 O ATOM 239 CB ALA A 40 -8.636 6.432 6.488 1.00 0.00 C ATOM 0 H ALA A 40 -6.670 6.292 5.071 1.00 0.00 H new ATOM 0 HA ALA A 40 -7.224 7.807 7.397 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -9.367 6.502 7.293 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -8.903 7.129 5.694 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -8.628 5.416 6.092 1.00 0.00 H new ATOM 245 N ASN A 41 -6.069 4.866 8.069 1.00 0.00 N ATOM 246 CA ASN A 41 -5.507 4.008 9.121 1.00 0.00 C ATOM 247 C ASN A 41 -4.055 4.386 9.501 1.00 0.00 C ATOM 248 O ASN A 41 -3.429 3.702 10.315 1.00 0.00 O ATOM 249 CB ASN A 41 -5.613 2.544 8.648 1.00 0.00 C ATOM 250 CG ASN A 41 -7.046 2.043 8.661 1.00 0.00 C ATOM 251 OD1 ASN A 41 -7.546 1.558 9.667 1.00 0.00 O ATOM 252 ND2 ASN A 41 -7.764 2.145 7.565 1.00 0.00 N ATOM 0 H ASN A 41 -5.769 4.583 7.136 1.00 0.00 H new ATOM 0 HA ASN A 41 -6.081 4.151 10.037 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -5.209 2.459 7.639 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -5.002 1.910 9.291 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -8.731 1.821 7.557 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -7.354 2.548 6.722 1.00 0.00 H new ATOM 259 N GLY A 42 -3.498 5.458 8.921 1.00 0.00 N ATOM 260 CA GLY A 42 -2.122 5.914 9.156 1.00 0.00 C ATOM 261 C GLY A 42 -1.047 5.137 8.382 1.00 0.00 C ATOM 262 O GLY A 42 0.136 5.247 8.710 1.00 0.00 O ATOM 0 H GLY A 42 -4.005 6.046 8.259 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.052 6.968 8.888 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -1.907 5.841 10.222 1.00 0.00 H new ATOM 266 N TYR A 43 -1.430 4.337 7.379 1.00 0.00 N ATOM 267 CA TYR A 43 -0.503 3.579 6.530 1.00 0.00 C ATOM 268 C TYR A 43 0.108 4.514 5.471 1.00 0.00 C ATOM 269 O TYR A 43 -0.417 4.671 4.366 1.00 0.00 O ATOM 270 CB TYR A 43 -1.194 2.369 5.875 1.00 0.00 C ATOM 271 CG TYR A 43 -1.488 1.140 6.729 1.00 0.00 C ATOM 272 CD1 TYR A 43 -1.936 1.239 8.063 1.00 0.00 C ATOM 273 CD2 TYR A 43 -1.370 -0.134 6.136 1.00 0.00 C ATOM 274 CE1 TYR A 43 -2.250 0.082 8.802 1.00 0.00 C ATOM 275 CE2 TYR A 43 -1.692 -1.294 6.869 1.00 0.00 C ATOM 276 CZ TYR A 43 -2.129 -1.190 8.204 1.00 0.00 C ATOM 277 OH TYR A 43 -2.440 -2.319 8.900 1.00 0.00 O ATOM 0 H TYR A 43 -2.409 4.196 7.131 1.00 0.00 H new ATOM 0 HA TYR A 43 0.297 3.183 7.156 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -2.140 2.715 5.458 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -0.574 2.048 5.038 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -2.039 2.211 8.522 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -1.031 -0.221 5.114 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -2.583 0.168 9.826 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -1.603 -2.266 6.406 1.00 0.00 H new ATOM 0 HH TYR A 43 -2.298 -3.104 8.331 1.00 0.00 H new ATOM 287 N SER A 44 1.227 5.141 5.827 1.00 0.00 N ATOM 288 CA SER A 44 2.067 5.975 4.959 1.00 0.00 C ATOM 289 C SER A 44 3.512 5.458 4.940 1.00 0.00 C ATOM 290 O SER A 44 3.916 4.667 5.798 1.00 0.00 O ATOM 291 CB SER A 44 2.016 7.443 5.416 1.00 0.00 C ATOM 292 OG SER A 44 2.394 7.575 6.779 1.00 0.00 O ATOM 0 H SER A 44 1.594 5.080 6.777 1.00 0.00 H new ATOM 0 HA SER A 44 1.677 5.918 3.943 1.00 0.00 H new ATOM 0 HB2 SER A 44 2.680 8.043 4.793 1.00 0.00 H new ATOM 0 HB3 SER A 44 1.008 7.834 5.277 1.00 0.00 H new ATOM 0 HG SER A 44 2.353 8.519 7.040 1.00 0.00 H new ATOM 298 N ASP A 45 4.298 5.904 3.956 1.00 0.00 N ATOM 299 CA ASP A 45 5.719 5.549 3.775 1.00 0.00 C ATOM 300 C ASP A 45 5.992 4.027 3.744 1.00 0.00 C ATOM 301 O ASP A 45 6.993 3.542 4.278 1.00 0.00 O ATOM 302 CB ASP A 45 6.584 6.314 4.798 1.00 0.00 C ATOM 303 CG ASP A 45 6.366 7.835 4.753 1.00 0.00 C ATOM 304 OD1 ASP A 45 6.471 8.483 5.825 1.00 0.00 O ATOM 305 OD2 ASP A 45 6.111 8.385 3.654 1.00 0.00 O ATOM 0 H ASP A 45 3.957 6.543 3.238 1.00 0.00 H new ATOM 0 HA ASP A 45 6.013 5.872 2.776 1.00 0.00 H new ATOM 0 HB2 ASP A 45 6.358 5.950 5.800 1.00 0.00 H new ATOM 0 HB3 ASP A 45 7.636 6.098 4.610 1.00 0.00 H new ATOM 310 N ILE A 46 5.082 3.258 3.127 1.00 0.00 N ATOM 311 CA ILE A 46 5.191 1.799 2.967 1.00 0.00 C ATOM 312 C ILE A 46 6.493 1.433 2.225 1.00 0.00 C ATOM 313 O ILE A 46 6.731 1.901 1.106 1.00 0.00 O ATOM 314 CB ILE A 46 3.960 1.241 2.212 1.00 0.00 C ATOM 315 CG1 ILE A 46 2.615 1.497 2.933 1.00 0.00 C ATOM 316 CG2 ILE A 46 4.124 -0.266 1.918 1.00 0.00 C ATOM 317 CD1 ILE A 46 1.407 1.287 2.004 1.00 0.00 C ATOM 0 H ILE A 46 4.231 3.641 2.716 1.00 0.00 H new ATOM 0 HA ILE A 46 5.220 1.346 3.958 1.00 0.00 H new ATOM 0 HB ILE A 46 3.920 1.794 1.274 1.00 0.00 H new ATOM 0 HG12 ILE A 46 2.532 0.829 3.790 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.601 2.516 3.320 1.00 0.00 H new ATOM 0 HG21 ILE A 46 3.245 -0.631 1.387 1.00 0.00 H new ATOM 0 HG22 ILE A 46 5.010 -0.422 1.303 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.233 -0.810 2.856 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.486 1.478 2.555 1.00 0.00 H new ATOM 0 HD12 ILE A 46 1.474 1.973 1.160 1.00 0.00 H new ATOM 0 HD13 ILE A 46 1.404 0.260 1.638 1.00 0.00 H new ATOM 329 N HIS A 47 7.300 0.556 2.833 1.00 0.00 N ATOM 330 CA HIS A 47 8.531 -0.028 2.272 1.00 0.00 C ATOM 331 C HIS A 47 8.343 -1.519 1.937 1.00 0.00 C ATOM 332 O HIS A 47 7.295 -2.102 2.216 1.00 0.00 O ATOM 333 CB HIS A 47 9.681 0.185 3.280 1.00 0.00 C ATOM 334 CG HIS A 47 10.085 1.626 3.502 1.00 0.00 C ATOM 335 ND1 HIS A 47 10.536 2.163 4.697 1.00 0.00 N ATOM 336 CD2 HIS A 47 10.165 2.608 2.551 1.00 0.00 C ATOM 337 CE1 HIS A 47 10.884 3.447 4.476 1.00 0.00 C ATOM 338 NE2 HIS A 47 10.662 3.740 3.177 1.00 0.00 N ATOM 0 H HIS A 47 7.106 0.216 3.775 1.00 0.00 H new ATOM 0 HA HIS A 47 8.775 0.471 1.334 1.00 0.00 H new ATOM 0 HB2 HIS A 47 9.387 -0.245 4.238 1.00 0.00 H new ATOM 0 HB3 HIS A 47 10.553 -0.371 2.935 1.00 0.00 H new ATOM 0 HD2 HIS A 47 9.892 2.517 1.510 1.00 0.00 H new ATOM 0 HE1 HIS A 47 11.276 4.129 5.216 1.00 0.00 H new ATOM 0 HE2 HIS A 47 10.831 4.642 2.732 1.00 0.00 H new ATOM 347 N GLU A 48 9.353 -2.154 1.338 1.00 0.00 N ATOM 348 CA GLU A 48 9.352 -3.600 1.066 1.00 0.00 C ATOM 349 C GLU A 48 9.033 -4.416 2.338 1.00 0.00 C ATOM 350 O GLU A 48 9.544 -4.132 3.426 1.00 0.00 O ATOM 351 CB GLU A 48 10.704 -3.995 0.447 1.00 0.00 C ATOM 352 CG GLU A 48 10.919 -5.499 0.216 1.00 0.00 C ATOM 353 CD GLU A 48 9.958 -6.132 -0.811 1.00 0.00 C ATOM 354 OE1 GLU A 48 8.766 -6.334 -0.477 1.00 0.00 O ATOM 355 OE2 GLU A 48 10.409 -6.490 -1.927 1.00 0.00 O ATOM 0 H GLU A 48 10.200 -1.680 1.025 1.00 0.00 H new ATOM 0 HA GLU A 48 8.561 -3.832 0.353 1.00 0.00 H new ATOM 0 HB2 GLU A 48 10.809 -3.481 -0.508 1.00 0.00 H new ATOM 0 HB3 GLU A 48 11.500 -3.629 1.095 1.00 0.00 H new ATOM 0 HG2 GLU A 48 11.944 -5.660 -0.118 1.00 0.00 H new ATOM 0 HG3 GLU A 48 10.808 -6.019 1.167 1.00 0.00 H new ATOM 362 N GLY A 49 8.167 -5.421 2.195 1.00 0.00 N ATOM 363 CA GLY A 49 7.659 -6.271 3.277 1.00 0.00 C ATOM 364 C GLY A 49 6.360 -5.772 3.934 1.00 0.00 C ATOM 365 O GLY A 49 5.612 -6.584 4.481 1.00 0.00 O ATOM 0 H GLY A 49 7.784 -5.677 1.285 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.489 -7.273 2.883 1.00 0.00 H new ATOM 0 HA3 GLY A 49 8.428 -6.356 4.045 1.00 0.00 H new ATOM 369 N GLU A 50 6.050 -4.471 3.866 1.00 0.00 N ATOM 370 CA GLU A 50 4.790 -3.913 4.386 1.00 0.00 C ATOM 371 C GLU A 50 3.620 -4.065 3.385 1.00 0.00 C ATOM 372 O GLU A 50 3.836 -4.108 2.166 1.00 0.00 O ATOM 373 CB GLU A 50 4.974 -2.432 4.774 1.00 0.00 C ATOM 374 CG GLU A 50 5.380 -2.221 6.234 1.00 0.00 C ATOM 375 CD GLU A 50 6.797 -2.742 6.545 1.00 0.00 C ATOM 376 OE1 GLU A 50 6.929 -3.857 7.106 1.00 0.00 O ATOM 377 OE2 GLU A 50 7.782 -2.015 6.269 1.00 0.00 O ATOM 0 H GLU A 50 6.665 -3.773 3.449 1.00 0.00 H new ATOM 0 HA GLU A 50 4.530 -4.487 5.275 1.00 0.00 H new ATOM 0 HB2 GLU A 50 5.732 -1.989 4.128 1.00 0.00 H new ATOM 0 HB3 GLU A 50 4.043 -1.898 4.585 1.00 0.00 H new ATOM 0 HG2 GLU A 50 5.330 -1.158 6.470 1.00 0.00 H new ATOM 0 HG3 GLU A 50 4.663 -2.725 6.882 1.00 0.00 H new ATOM 384 N PRO A 51 2.364 -4.121 3.874 1.00 0.00 N ATOM 385 CA PRO A 51 1.182 -4.316 3.035 1.00 0.00 C ATOM 386 C PRO A 51 0.932 -3.116 2.116 1.00 0.00 C ATOM 387 O PRO A 51 0.804 -1.980 2.572 1.00 0.00 O ATOM 388 CB PRO A 51 0.023 -4.528 4.010 1.00 0.00 C ATOM 389 CG PRO A 51 0.470 -3.784 5.265 1.00 0.00 C ATOM 390 CD PRO A 51 1.973 -4.026 5.275 1.00 0.00 C ATOM 0 HA PRO A 51 1.306 -5.168 2.366 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -0.911 -4.126 3.617 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -0.145 -5.586 4.210 1.00 0.00 H new ATOM 0 HG2 PRO A 51 0.231 -2.722 5.214 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -0.010 -4.176 6.162 1.00 0.00 H new ATOM 0 HD2 PRO A 51 2.498 -3.211 5.774 1.00 0.00 H new ATOM 0 HD3 PRO A 51 2.219 -4.941 5.814 1.00 0.00 H new ATOM 398 N GLY A 52 0.844 -3.382 0.811 1.00 0.00 N ATOM 399 CA GLY A 52 0.576 -2.376 -0.220 1.00 0.00 C ATOM 400 C GLY A 52 1.808 -1.935 -1.019 1.00 0.00 C ATOM 401 O GLY A 52 1.654 -1.214 -1.999 1.00 0.00 O ATOM 0 H GLY A 52 0.959 -4.322 0.433 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.166 -2.773 -0.912 1.00 0.00 H new ATOM 0 HA3 GLY A 52 0.133 -1.499 0.253 1.00 0.00 H new ATOM 405 N TYR A 53 3.017 -2.391 -0.670 1.00 0.00 N ATOM 406 CA TYR A 53 4.235 -2.176 -1.471 1.00 0.00 C ATOM 407 C TYR A 53 4.107 -2.685 -2.926 1.00 0.00 C ATOM 408 O TYR A 53 4.746 -2.163 -3.845 1.00 0.00 O ATOM 409 CB TYR A 53 5.395 -2.885 -0.754 1.00 0.00 C ATOM 410 CG TYR A 53 6.707 -2.902 -1.514 1.00 0.00 C ATOM 411 CD1 TYR A 53 7.571 -1.794 -1.456 1.00 0.00 C ATOM 412 CD2 TYR A 53 7.069 -4.036 -2.270 1.00 0.00 C ATOM 413 CE1 TYR A 53 8.815 -1.838 -2.117 1.00 0.00 C ATOM 414 CE2 TYR A 53 8.287 -4.059 -2.975 1.00 0.00 C ATOM 415 CZ TYR A 53 9.170 -2.964 -2.892 1.00 0.00 C ATOM 416 OH TYR A 53 10.360 -3.003 -3.553 1.00 0.00 O ATOM 0 H TYR A 53 3.182 -2.925 0.183 1.00 0.00 H new ATOM 0 HA TYR A 53 4.412 -1.103 -1.551 1.00 0.00 H new ATOM 0 HB2 TYR A 53 5.557 -2.400 0.209 1.00 0.00 H new ATOM 0 HB3 TYR A 53 5.099 -3.914 -0.547 1.00 0.00 H new ATOM 0 HD1 TYR A 53 7.282 -0.911 -0.906 1.00 0.00 H new ATOM 0 HD2 TYR A 53 6.409 -4.890 -2.308 1.00 0.00 H new ATOM 0 HE1 TYR A 53 9.500 -1.007 -2.030 1.00 0.00 H new ATOM 0 HE2 TYR A 53 8.545 -4.916 -3.580 1.00 0.00 H new ATOM 0 HH TYR A 53 10.439 -3.853 -4.035 1.00 0.00 H new ATOM 426 N SER A 54 3.275 -3.709 -3.133 1.00 0.00 N ATOM 427 CA SER A 54 3.041 -4.368 -4.420 1.00 0.00 C ATOM 428 C SER A 54 2.363 -3.464 -5.461 1.00 0.00 C ATOM 429 O SER A 54 1.587 -2.563 -5.133 1.00 0.00 O ATOM 430 CB SER A 54 2.181 -5.619 -4.182 1.00 0.00 C ATOM 431 OG SER A 54 2.933 -6.577 -3.453 1.00 0.00 O ATOM 0 H SER A 54 2.724 -4.118 -2.378 1.00 0.00 H new ATOM 0 HA SER A 54 4.016 -4.628 -4.833 1.00 0.00 H new ATOM 0 HB2 SER A 54 1.278 -5.354 -3.632 1.00 0.00 H new ATOM 0 HB3 SER A 54 1.861 -6.040 -5.135 1.00 0.00 H new ATOM 0 HG SER A 54 2.385 -7.375 -3.299 1.00 0.00 H new ATOM 437 N ALA A 55 2.580 -3.776 -6.745 1.00 0.00 N ATOM 438 CA ALA A 55 1.926 -3.118 -7.889 1.00 0.00 C ATOM 439 C ALA A 55 0.378 -3.141 -7.826 1.00 0.00 C ATOM 440 O ALA A 55 -0.290 -2.286 -8.411 1.00 0.00 O ATOM 441 CB ALA A 55 2.427 -3.789 -9.173 1.00 0.00 C ATOM 0 H ALA A 55 3.230 -4.510 -7.026 1.00 0.00 H new ATOM 0 HA ALA A 55 2.194 -2.062 -7.865 1.00 0.00 H new ATOM 0 HB1 ALA A 55 1.957 -3.319 -10.037 1.00 0.00 H new ATOM 0 HB2 ALA A 55 3.509 -3.677 -9.244 1.00 0.00 H new ATOM 0 HB3 ALA A 55 2.172 -4.849 -9.153 1.00 0.00 H new ATOM 447 N LYS A 56 -0.187 -4.097 -7.070 1.00 0.00 N ATOM 448 CA LYS A 56 -1.613 -4.223 -6.714 1.00 0.00 C ATOM 449 C LYS A 56 -2.205 -2.985 -6.019 1.00 0.00 C ATOM 450 O LYS A 56 -3.415 -2.773 -6.092 1.00 0.00 O ATOM 451 CB LYS A 56 -1.798 -5.466 -5.815 1.00 0.00 C ATOM 452 CG LYS A 56 -1.360 -6.799 -6.458 1.00 0.00 C ATOM 453 CD LYS A 56 -2.198 -7.211 -7.680 1.00 0.00 C ATOM 454 CE LYS A 56 -3.595 -7.704 -7.271 1.00 0.00 C ATOM 455 NZ LYS A 56 -4.561 -7.622 -8.398 1.00 0.00 N ATOM 0 H LYS A 56 0.372 -4.848 -6.666 1.00 0.00 H new ATOM 0 HA LYS A 56 -2.160 -4.325 -7.651 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -1.232 -5.319 -4.895 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -2.849 -5.542 -5.535 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -0.315 -6.720 -6.757 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -1.418 -7.588 -5.708 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -2.295 -6.363 -8.357 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -1.680 -7.998 -8.228 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -3.529 -8.735 -6.923 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -3.960 -7.108 -6.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -5.492 -7.963 -8.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -4.643 -6.635 -8.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -4.225 -8.211 -9.187 1.00 0.00 H new ATOM 469 N LEU A 57 -1.363 -2.167 -5.381 1.00 0.00 N ATOM 470 CA LEU A 57 -1.729 -0.909 -4.719 1.00 0.00 C ATOM 471 C LEU A 57 -1.094 0.294 -5.418 1.00 0.00 C ATOM 472 O LEU A 57 -1.754 1.306 -5.661 1.00 0.00 O ATOM 473 CB LEU A 57 -1.226 -0.966 -3.261 1.00 0.00 C ATOM 474 CG LEU A 57 -2.303 -1.126 -2.186 1.00 0.00 C ATOM 475 CD1 LEU A 57 -3.272 0.062 -2.203 1.00 0.00 C ATOM 476 CD2 LEU A 57 -3.018 -2.468 -2.358 1.00 0.00 C ATOM 0 H LEU A 57 -0.366 -2.371 -5.308 1.00 0.00 H new ATOM 0 HA LEU A 57 -2.812 -0.792 -4.759 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -0.525 -1.796 -3.171 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -0.667 -0.053 -3.054 1.00 0.00 H new ATOM 0 HG LEU A 57 -1.832 -1.129 -1.203 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.028 -0.074 -1.430 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -2.721 0.983 -2.013 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -3.756 0.123 -3.178 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -3.783 -2.574 -1.589 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.485 -2.508 -3.342 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.296 -3.279 -2.266 1.00 0.00 H new ATOM 488 N ASP A 58 0.193 0.182 -5.741 1.00 0.00 N ATOM 489 CA ASP A 58 1.003 1.281 -6.254 1.00 0.00 C ATOM 490 C ASP A 58 1.078 1.235 -7.787 1.00 0.00 C ATOM 491 O ASP A 58 1.944 0.568 -8.354 1.00 0.00 O ATOM 492 CB ASP A 58 2.377 1.229 -5.569 1.00 0.00 C ATOM 493 CG ASP A 58 3.180 2.505 -5.806 1.00 0.00 C ATOM 494 OD1 ASP A 58 4.364 2.468 -6.187 1.00 0.00 O ATOM 495 OD2 ASP A 58 2.688 3.630 -5.563 1.00 0.00 O ATOM 0 H ASP A 58 0.710 -0.693 -5.651 1.00 0.00 H new ATOM 0 HA ASP A 58 0.547 2.242 -6.018 1.00 0.00 H new ATOM 0 HB2 ASP A 58 2.243 1.078 -4.498 1.00 0.00 H new ATOM 0 HB3 ASP A 58 2.937 0.373 -5.944 1.00 0.00 H new ATOM 500 N ARG A 59 0.157 1.937 -8.465 1.00 0.00 N ATOM 501 CA ARG A 59 0.048 2.013 -9.941 1.00 0.00 C ATOM 502 C ARG A 59 1.348 2.342 -10.694 1.00 0.00 C ATOM 503 O ARG A 59 1.528 1.912 -11.832 1.00 0.00 O ATOM 504 CB ARG A 59 -1.098 2.968 -10.349 1.00 0.00 C ATOM 505 CG ARG A 59 -0.842 4.485 -10.219 1.00 0.00 C ATOM 506 CD ARG A 59 -0.578 4.968 -8.786 1.00 0.00 C ATOM 507 NE ARG A 59 -0.508 6.440 -8.707 1.00 0.00 N ATOM 508 CZ ARG A 59 -0.233 7.157 -7.631 1.00 0.00 C ATOM 509 NH1 ARG A 59 0.071 6.610 -6.486 1.00 0.00 N ATOM 510 NH2 ARG A 59 -0.271 8.458 -7.678 1.00 0.00 N ATOM 0 H ARG A 59 -0.559 2.488 -7.991 1.00 0.00 H new ATOM 0 HA ARG A 59 -0.184 0.996 -10.257 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -1.357 2.758 -11.387 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -1.972 2.721 -9.746 1.00 0.00 H new ATOM 0 HG2 ARG A 59 0.013 4.751 -10.841 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -1.704 5.021 -10.616 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -1.369 4.606 -8.129 1.00 0.00 H new ATOM 0 HD3 ARG A 59 0.357 4.540 -8.425 1.00 0.00 H new ATOM 0 HE ARG A 59 -0.690 6.955 -9.568 1.00 0.00 H new ATOM 0 HH11 ARG A 59 0.103 5.594 -6.398 1.00 0.00 H new ATOM 0 HH12 ARG A 59 0.277 7.198 -5.679 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -0.514 8.930 -8.549 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -0.058 9.005 -6.844 1.00 0.00 H new ATOM 524 N ASP A 60 2.257 3.079 -10.054 1.00 0.00 N ATOM 525 CA ASP A 60 3.583 3.450 -10.576 1.00 0.00 C ATOM 526 C ASP A 60 4.714 2.466 -10.189 1.00 0.00 C ATOM 527 O ASP A 60 5.818 2.557 -10.731 1.00 0.00 O ATOM 528 CB ASP A 60 3.900 4.891 -10.131 1.00 0.00 C ATOM 529 CG ASP A 60 3.876 5.087 -8.608 1.00 0.00 C ATOM 530 OD1 ASP A 60 2.872 5.550 -8.034 1.00 0.00 O ATOM 531 OD2 ASP A 60 4.857 4.762 -7.906 1.00 0.00 O ATOM 0 H ASP A 60 2.087 3.451 -9.120 1.00 0.00 H new ATOM 0 HA ASP A 60 3.540 3.392 -11.664 1.00 0.00 H new ATOM 0 HB2 ASP A 60 4.884 5.170 -10.509 1.00 0.00 H new ATOM 0 HB3 ASP A 60 3.179 5.569 -10.587 1.00 0.00 H new ATOM 536 N HIS A 61 4.432 1.516 -9.284 1.00 0.00 N ATOM 537 CA HIS A 61 5.323 0.520 -8.657 1.00 0.00 C ATOM 538 C HIS A 61 6.787 0.975 -8.469 1.00 0.00 C ATOM 539 O HIS A 61 7.732 0.249 -8.787 1.00 0.00 O ATOM 540 CB HIS A 61 5.153 -0.847 -9.354 1.00 0.00 C ATOM 541 CG HIS A 61 5.675 -2.034 -8.566 1.00 0.00 C ATOM 542 ND1 HIS A 61 6.252 -3.171 -9.108 1.00 0.00 N ATOM 543 CD2 HIS A 61 5.635 -2.204 -7.206 1.00 0.00 C ATOM 544 CE1 HIS A 61 6.564 -4.009 -8.098 1.00 0.00 C ATOM 545 NE2 HIS A 61 6.205 -3.435 -6.931 1.00 0.00 N ATOM 0 H HIS A 61 3.479 1.414 -8.936 1.00 0.00 H new ATOM 0 HA HIS A 61 5.002 0.405 -7.622 1.00 0.00 H new ATOM 0 HB2 HIS A 61 4.094 -1.004 -9.561 1.00 0.00 H new ATOM 0 HB3 HIS A 61 5.665 -0.814 -10.316 1.00 0.00 H new ATOM 0 HD2 HIS A 61 5.234 -1.508 -6.484 1.00 0.00 H new ATOM 0 HE1 HIS A 61 7.025 -4.980 -8.206 1.00 0.00 H new ATOM 0 HE2 HIS A 61 6.332 -3.840 -6.003 1.00 0.00 H new ATOM 554 N ASP A 62 6.981 2.184 -7.941 1.00 0.00 N ATOM 555 CA ASP A 62 8.301 2.799 -7.690 1.00 0.00 C ATOM 556 C ASP A 62 8.990 2.323 -6.389 1.00 0.00 C ATOM 557 O ASP A 62 10.024 2.868 -5.995 1.00 0.00 O ATOM 558 CB ASP A 62 8.188 4.336 -7.736 1.00 0.00 C ATOM 559 CG ASP A 62 7.418 4.968 -6.566 1.00 0.00 C ATOM 560 OD1 ASP A 62 7.263 6.207 -6.517 1.00 0.00 O ATOM 561 OD2 ASP A 62 6.806 4.261 -5.730 1.00 0.00 O ATOM 0 H ASP A 62 6.206 2.787 -7.665 1.00 0.00 H new ATOM 0 HA ASP A 62 8.954 2.457 -8.493 1.00 0.00 H new ATOM 0 HB2 ASP A 62 9.193 4.758 -7.760 1.00 0.00 H new ATOM 0 HB3 ASP A 62 7.700 4.621 -8.668 1.00 0.00 H new ATOM 566 N GLY A 63 8.419 1.328 -5.702 1.00 0.00 N ATOM 567 CA GLY A 63 8.924 0.802 -4.430 1.00 0.00 C ATOM 568 C GLY A 63 8.495 1.613 -3.199 1.00 0.00 C ATOM 569 O GLY A 63 9.041 1.414 -2.112 1.00 0.00 O ATOM 0 H GLY A 63 7.574 0.855 -6.022 1.00 0.00 H new ATOM 0 HA2 GLY A 63 8.580 -0.225 -4.312 1.00 0.00 H new ATOM 0 HA3 GLY A 63 10.013 0.771 -4.469 1.00 0.00 H new ATOM 573 N VAL A 64 7.519 2.515 -3.344 1.00 0.00 N ATOM 574 CA VAL A 64 6.898 3.259 -2.237 1.00 0.00 C ATOM 575 C VAL A 64 5.402 3.340 -2.484 1.00 0.00 C ATOM 576 O VAL A 64 4.979 3.755 -3.566 1.00 0.00 O ATOM 577 CB VAL A 64 7.448 4.694 -2.092 1.00 0.00 C ATOM 578 CG1 VAL A 64 7.051 5.263 -0.723 1.00 0.00 C ATOM 579 CG2 VAL A 64 8.971 4.778 -2.212 1.00 0.00 C ATOM 0 H VAL A 64 7.128 2.756 -4.255 1.00 0.00 H new ATOM 0 HA VAL A 64 7.130 2.724 -1.316 1.00 0.00 H new ATOM 0 HB VAL A 64 7.015 5.268 -2.911 1.00 0.00 H new ATOM 0 HG11 VAL A 64 7.441 6.276 -0.623 1.00 0.00 H new ATOM 0 HG12 VAL A 64 5.964 5.282 -0.638 1.00 0.00 H new ATOM 0 HG13 VAL A 64 7.466 4.636 0.066 1.00 0.00 H new ATOM 0 HG21 VAL A 64 9.288 5.815 -2.100 1.00 0.00 H new ATOM 0 HG22 VAL A 64 9.431 4.172 -1.432 1.00 0.00 H new ATOM 0 HG23 VAL A 64 9.280 4.407 -3.189 1.00 0.00 H new ATOM 589 N ALA A 65 4.601 2.989 -1.485 1.00 0.00 N ATOM 590 CA ALA A 65 3.148 3.040 -1.575 1.00 0.00 C ATOM 591 C ALA A 65 2.560 3.966 -0.500 1.00 0.00 C ATOM 592 O ALA A 65 3.097 4.093 0.605 1.00 0.00 O ATOM 593 CB ALA A 65 2.611 1.606 -1.522 1.00 0.00 C ATOM 0 H ALA A 65 4.945 2.659 -0.583 1.00 0.00 H new ATOM 0 HA ALA A 65 2.834 3.478 -2.522 1.00 0.00 H new ATOM 0 HB1 ALA A 65 1.523 1.622 -1.588 1.00 0.00 H new ATOM 0 HB2 ALA A 65 3.017 1.034 -2.357 1.00 0.00 H new ATOM 0 HB3 ALA A 65 2.911 1.140 -0.583 1.00 0.00 H new ATOM 599 N CYS A 66 1.453 4.623 -0.854 1.00 0.00 N ATOM 600 CA CYS A 66 0.788 5.664 -0.064 1.00 0.00 C ATOM 601 C CYS A 66 1.785 6.702 0.520 1.00 0.00 C ATOM 602 O CYS A 66 1.723 7.089 1.689 1.00 0.00 O ATOM 603 CB CYS A 66 -0.169 5.001 0.943 1.00 0.00 C ATOM 604 SG CYS A 66 -1.119 3.560 0.343 1.00 0.00 S ATOM 0 H CYS A 66 0.975 4.437 -1.736 1.00 0.00 H new ATOM 0 HA CYS A 66 0.166 6.284 -0.709 1.00 0.00 H new ATOM 0 HB2 CYS A 66 0.412 4.688 1.810 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -0.876 5.755 1.288 1.00 0.00 H new ATOM 609 N GLU A 67 2.753 7.121 -0.301 1.00 0.00 N ATOM 610 CA GLU A 67 3.770 8.136 0.010 1.00 0.00 C ATOM 611 C GLU A 67 3.169 9.477 0.509 1.00 0.00 C ATOM 612 O GLU A 67 2.251 10.019 -0.112 1.00 0.00 O ATOM 613 CB GLU A 67 4.710 8.334 -1.207 1.00 0.00 C ATOM 614 CG GLU A 67 4.074 8.441 -2.614 1.00 0.00 C ATOM 615 CD GLU A 67 3.995 7.098 -3.382 1.00 0.00 C ATOM 616 OE1 GLU A 67 4.642 6.910 -4.443 1.00 0.00 O ATOM 617 OE2 GLU A 67 3.255 6.176 -2.989 1.00 0.00 O ATOM 0 H GLU A 67 2.855 6.746 -1.244 1.00 0.00 H new ATOM 0 HA GLU A 67 4.357 7.762 0.848 1.00 0.00 H new ATOM 0 HB2 GLU A 67 5.291 9.240 -1.035 1.00 0.00 H new ATOM 0 HB3 GLU A 67 5.414 7.502 -1.222 1.00 0.00 H new ATOM 0 HG2 GLU A 67 3.068 8.849 -2.515 1.00 0.00 H new ATOM 0 HG3 GLU A 67 4.650 9.152 -3.207 1.00 0.00 H new ATOM 624 N LEU A 68 3.692 10.026 1.621 1.00 0.00 N ATOM 625 CA LEU A 68 3.144 11.213 2.317 1.00 0.00 C ATOM 626 C LEU A 68 4.238 12.218 2.774 1.00 0.00 C ATOM 627 O LEU A 68 4.064 12.952 3.749 1.00 0.00 O ATOM 628 CB LEU A 68 2.235 10.736 3.480 1.00 0.00 C ATOM 629 CG LEU A 68 1.156 11.761 3.899 1.00 0.00 C ATOM 630 CD1 LEU A 68 -0.035 11.790 2.938 1.00 0.00 C ATOM 631 CD2 LEU A 68 0.616 11.454 5.298 1.00 0.00 C ATOM 0 H LEU A 68 4.526 9.651 2.073 1.00 0.00 H new ATOM 0 HA LEU A 68 2.542 11.783 1.609 1.00 0.00 H new ATOM 0 HB2 LEU A 68 1.745 9.808 3.186 1.00 0.00 H new ATOM 0 HB3 LEU A 68 2.859 10.507 4.344 1.00 0.00 H new ATOM 0 HG LEU A 68 1.653 12.731 3.882 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -0.761 12.527 3.281 1.00 0.00 H new ATOM 0 HD12 LEU A 68 0.310 12.058 1.939 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -0.503 10.806 2.909 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -0.141 12.191 5.566 1.00 0.00 H new ATOM 0 HD22 LEU A 68 0.172 10.459 5.306 1.00 0.00 H new ATOM 0 HD23 LEU A 68 1.432 11.493 6.020 1.00 0.00 H new ATOM 643 N LYS A 69 5.377 12.256 2.067 1.00 0.00 N ATOM 644 CA LYS A 69 6.574 13.077 2.363 1.00 0.00 C ATOM 645 C LYS A 69 7.024 13.914 1.150 1.00 0.00 C ATOM 646 O LYS A 69 8.177 13.843 0.715 1.00 0.00 O ATOM 647 CB LYS A 69 7.702 12.180 2.919 1.00 0.00 C ATOM 648 CG LYS A 69 7.402 11.526 4.277 1.00 0.00 C ATOM 649 CD LYS A 69 7.210 12.545 5.407 1.00 0.00 C ATOM 650 CE LYS A 69 7.155 11.818 6.755 1.00 0.00 C ATOM 651 NZ LYS A 69 6.925 12.760 7.883 1.00 0.00 N ATOM 0 H LYS A 69 5.501 11.688 1.229 1.00 0.00 H new ATOM 0 HA LYS A 69 6.311 13.803 3.132 1.00 0.00 H new ATOM 0 HB2 LYS A 69 7.912 11.395 2.193 1.00 0.00 H new ATOM 0 HB3 LYS A 69 8.608 12.778 3.013 1.00 0.00 H new ATOM 0 HG2 LYS A 69 6.503 10.916 4.189 1.00 0.00 H new ATOM 0 HG3 LYS A 69 8.219 10.853 4.538 1.00 0.00 H new ATOM 0 HD2 LYS A 69 8.029 13.264 5.404 1.00 0.00 H new ATOM 0 HD3 LYS A 69 6.290 13.108 5.249 1.00 0.00 H new ATOM 0 HE2 LYS A 69 6.358 11.074 6.734 1.00 0.00 H new ATOM 0 HE3 LYS A 69 8.089 11.280 6.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 6.894 12.230 8.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 7.698 13.454 7.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 6.021 13.255 7.743 1.00 0.00 H new ATOM 665 N ASN A 70 6.088 14.678 0.574 1.00 0.00 N ATOM 666 CA ASN A 70 6.346 15.652 -0.503 1.00 0.00 C ATOM 667 C ASN A 70 7.368 16.739 -0.094 1.00 0.00 C ATOM 668 O ASN A 70 7.225 17.322 1.006 1.00 0.00 O ATOM 669 CB ASN A 70 5.005 16.264 -0.965 1.00 0.00 C ATOM 670 CG ASN A 70 5.169 17.228 -2.134 1.00 0.00 C ATOM 671 OD1 ASN A 70 5.003 18.435 -2.012 1.00 0.00 O ATOM 672 ND2 ASN A 70 5.496 16.725 -3.305 1.00 0.00 N ATOM 673 OXT ASN A 70 8.300 17.010 -0.886 1.00 0.00 O ATOM 0 H ASN A 70 5.106 14.638 0.847 1.00 0.00 H new ATOM 0 HA ASN A 70 6.806 15.125 -1.339 1.00 0.00 H new ATOM 0 HB2 ASN A 70 4.325 15.462 -1.253 1.00 0.00 H new ATOM 0 HB3 ASN A 70 4.543 16.789 -0.129 1.00 0.00 H new ATOM 0 HD21 ASN A 70 5.611 17.340 -4.110 1.00 0.00 H new ATOM 0 HD22 ASN A 70 5.634 15.720 -3.408 1.00 0.00 H new TER 680 ASN A 70 HETATM 681 CA CA A 101 4.609 4.944 -5.605 1.00 0.00 CA