USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=7 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 X(o=0,f=-0.42) USER MOD Single : A 31 HIS : no HD1:sc= -0.0379 X(o=-0.038,f=-0.47) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 150:sc= 0.0604 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= 0.829 K(o=0.83,f=0) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 57:sc= -0.0084 USER MOD Single : A 47 HIS : no HD1:sc= 0.342 K(o=0.34,f=-1.7) 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= -0.0716 X(o=-0.072,f=-0.16) 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 -10.143 -17.941 15.194 1.00 0.00 N ATOM 2 CA GLY A 24 -9.313 -16.864 14.609 1.00 0.00 C ATOM 3 C GLY A 24 -9.119 -17.075 13.115 1.00 0.00 C ATOM 4 O GLY A 24 -8.852 -18.195 12.678 1.00 0.00 O ATOM 0 HA2 GLY A 24 -9.787 -15.898 14.785 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.343 -16.838 15.105 1.00 0.00 H new ATOM 10 N ALA A 25 -9.247 -16.005 12.322 1.00 0.00 N ATOM 11 CA ALA A 25 -9.230 -16.031 10.851 1.00 0.00 C ATOM 12 C ALA A 25 -8.404 -14.860 10.268 1.00 0.00 C ATOM 13 O ALA A 25 -8.912 -14.021 9.517 1.00 0.00 O ATOM 14 CB ALA A 25 -10.682 -16.081 10.349 1.00 0.00 C ATOM 0 H ALA A 25 -9.370 -15.064 12.697 1.00 0.00 H new ATOM 0 HA ALA A 25 -8.721 -16.926 10.494 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -10.690 -16.101 9.259 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -11.169 -16.978 10.732 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -11.219 -15.200 10.700 1.00 0.00 H new ATOM 20 N SER A 26 -7.129 -14.774 10.671 1.00 0.00 N ATOM 21 CA SER A 26 -6.167 -13.749 10.229 1.00 0.00 C ATOM 22 C SER A 26 -6.050 -13.666 8.695 1.00 0.00 C ATOM 23 O SER A 26 -5.956 -14.688 8.010 1.00 0.00 O ATOM 24 CB SER A 26 -4.800 -14.041 10.856 1.00 0.00 C ATOM 25 OG SER A 26 -3.928 -12.944 10.634 1.00 0.00 O ATOM 0 H SER A 26 -6.724 -15.435 11.334 1.00 0.00 H new ATOM 0 HA SER A 26 -6.535 -12.779 10.563 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.910 -14.220 11.926 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.377 -14.948 10.423 1.00 0.00 H new ATOM 0 HG SER A 26 -3.055 -13.133 11.038 1.00 0.00 H new ATOM 31 N GLU A 27 -6.062 -12.449 8.143 1.00 0.00 N ATOM 32 CA GLU A 27 -5.958 -12.184 6.700 1.00 0.00 C ATOM 33 C GLU A 27 -4.521 -12.389 6.180 1.00 0.00 C ATOM 34 O GLU A 27 -3.661 -11.513 6.304 1.00 0.00 O ATOM 35 CB GLU A 27 -6.471 -10.768 6.381 1.00 0.00 C ATOM 36 CG GLU A 27 -8.003 -10.701 6.434 1.00 0.00 C ATOM 37 CD GLU A 27 -8.508 -9.275 6.143 1.00 0.00 C ATOM 38 OE1 GLU A 27 -8.853 -8.542 7.103 1.00 0.00 O ATOM 39 OE2 GLU A 27 -8.583 -8.881 4.953 1.00 0.00 O ATOM 0 H GLU A 27 -6.146 -11.598 8.699 1.00 0.00 H new ATOM 0 HA GLU A 27 -6.587 -12.907 6.180 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -6.050 -10.058 7.093 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -6.127 -10.469 5.391 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -8.425 -11.395 5.707 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -8.350 -11.019 7.417 1.00 0.00 H new ATOM 46 N GLU A 28 -4.258 -13.555 5.582 1.00 0.00 N ATOM 47 CA GLU A 28 -2.967 -13.906 4.962 1.00 0.00 C ATOM 48 C GLU A 28 -2.561 -12.995 3.782 1.00 0.00 C ATOM 49 O GLU A 28 -1.369 -12.792 3.541 1.00 0.00 O ATOM 50 CB GLU A 28 -2.990 -15.385 4.531 1.00 0.00 C ATOM 51 CG GLU A 28 -3.979 -15.694 3.393 1.00 0.00 C ATOM 52 CD GLU A 28 -4.067 -17.208 3.130 1.00 0.00 C ATOM 53 OE1 GLU A 28 -3.268 -17.739 2.319 1.00 0.00 O ATOM 54 OE2 GLU A 28 -4.945 -17.882 3.723 1.00 0.00 O ATOM 0 H GLU A 28 -4.950 -14.301 5.511 1.00 0.00 H new ATOM 0 HA GLU A 28 -2.202 -13.745 5.721 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -1.988 -15.676 4.216 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -3.243 -16.000 5.395 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -4.966 -15.309 3.650 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -3.664 -15.182 2.484 1.00 0.00 H new ATOM 61 N ASN A 29 -3.547 -12.414 3.086 1.00 0.00 N ATOM 62 CA ASN A 29 -3.391 -11.514 1.938 1.00 0.00 C ATOM 63 C ASN A 29 -4.268 -10.266 2.148 1.00 0.00 C ATOM 64 O ASN A 29 -5.498 -10.361 2.184 1.00 0.00 O ATOM 65 CB ASN A 29 -3.801 -12.243 0.637 1.00 0.00 C ATOM 66 CG ASN A 29 -2.833 -13.306 0.135 1.00 0.00 C ATOM 67 OD1 ASN A 29 -1.667 -13.381 0.496 1.00 0.00 O ATOM 68 ND2 ASN A 29 -3.283 -14.154 -0.765 1.00 0.00 N ATOM 0 H ASN A 29 -4.527 -12.568 3.322 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.348 -11.210 1.852 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.773 -12.711 0.797 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.931 -11.498 -0.148 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.661 -14.863 -1.153 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.254 -14.102 -1.074 1.00 0.00 H new ATOM 75 N ILE A 30 -3.643 -9.094 2.281 1.00 0.00 N ATOM 76 CA ILE A 30 -4.323 -7.795 2.434 1.00 0.00 C ATOM 77 C ILE A 30 -4.616 -7.185 1.050 1.00 0.00 C ATOM 78 O ILE A 30 -3.807 -7.295 0.125 1.00 0.00 O ATOM 79 CB ILE A 30 -3.461 -6.877 3.334 1.00 0.00 C ATOM 80 CG1 ILE A 30 -3.487 -7.383 4.798 1.00 0.00 C ATOM 81 CG2 ILE A 30 -3.930 -5.412 3.293 1.00 0.00 C ATOM 82 CD1 ILE A 30 -2.284 -6.945 5.638 1.00 0.00 C ATOM 0 H ILE A 30 -2.626 -9.014 2.286 1.00 0.00 H new ATOM 0 HA ILE A 30 -5.288 -7.921 2.924 1.00 0.00 H new ATOM 0 HB ILE A 30 -2.444 -6.914 2.944 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -4.399 -7.026 5.277 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.534 -8.472 4.793 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.294 -4.808 3.940 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -3.867 -5.038 2.271 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -4.962 -5.351 3.639 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -2.382 -7.342 6.648 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -1.367 -7.324 5.186 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -2.245 -5.856 5.678 1.00 0.00 H new ATOM 94 N HIS A 31 -5.783 -6.538 0.912 1.00 0.00 N ATOM 95 CA HIS A 31 -6.312 -6.012 -0.358 1.00 0.00 C ATOM 96 C HIS A 31 -6.997 -4.639 -0.195 1.00 0.00 C ATOM 97 O HIS A 31 -8.223 -4.536 -0.136 1.00 0.00 O ATOM 98 CB HIS A 31 -7.208 -7.078 -1.028 1.00 0.00 C ATOM 99 CG HIS A 31 -8.338 -7.613 -0.173 1.00 0.00 C ATOM 100 ND1 HIS A 31 -9.609 -7.074 -0.069 1.00 0.00 N ATOM 101 CD2 HIS A 31 -8.286 -8.705 0.650 1.00 0.00 C ATOM 102 CE1 HIS A 31 -10.311 -7.814 0.811 1.00 0.00 C ATOM 103 NE2 HIS A 31 -9.523 -8.814 1.261 1.00 0.00 N ATOM 0 H HIS A 31 -6.403 -6.361 1.702 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.477 -5.814 -1.030 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -7.634 -6.651 -1.936 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.580 -7.915 -1.334 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -7.439 -9.359 0.795 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -11.334 -7.637 1.107 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -9.794 -9.529 1.937 1.00 0.00 H new ATOM 112 N PHE A 32 -6.205 -3.569 -0.101 1.00 0.00 N ATOM 113 CA PHE A 32 -6.723 -2.193 -0.045 1.00 0.00 C ATOM 114 C PHE A 32 -7.307 -1.746 -1.399 1.00 0.00 C ATOM 115 O PHE A 32 -6.662 -1.880 -2.441 1.00 0.00 O ATOM 116 CB PHE A 32 -5.607 -1.236 0.402 1.00 0.00 C ATOM 117 CG PHE A 32 -5.206 -1.375 1.854 1.00 0.00 C ATOM 118 CD1 PHE A 32 -6.102 -0.976 2.863 1.00 0.00 C ATOM 119 CD2 PHE A 32 -3.940 -1.889 2.201 1.00 0.00 C ATOM 120 CE1 PHE A 32 -5.745 -1.106 4.216 1.00 0.00 C ATOM 121 CE2 PHE A 32 -3.581 -2.010 3.556 1.00 0.00 C ATOM 122 CZ PHE A 32 -4.487 -1.627 4.561 1.00 0.00 C ATOM 0 H PHE A 32 -5.187 -3.628 -0.061 1.00 0.00 H new ATOM 0 HA PHE A 32 -7.535 -2.167 0.682 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -4.729 -1.405 -0.222 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -5.932 -0.211 0.224 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -7.066 -0.569 2.597 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -3.247 -2.189 1.429 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -6.437 -0.806 4.989 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -2.609 -2.397 3.824 1.00 0.00 H new ATOM 0 HZ PHE A 32 -4.215 -1.734 5.601 1.00 0.00 H new ATOM 132 N SER A 33 -8.519 -1.182 -1.386 1.00 0.00 N ATOM 133 CA SER A 33 -9.192 -0.642 -2.584 1.00 0.00 C ATOM 134 C SER A 33 -8.497 0.603 -3.163 1.00 0.00 C ATOM 135 O SER A 33 -8.553 0.845 -4.370 1.00 0.00 O ATOM 136 CB SER A 33 -10.649 -0.285 -2.251 1.00 0.00 C ATOM 137 OG SER A 33 -11.316 -1.372 -1.623 1.00 0.00 O ATOM 0 H SER A 33 -9.072 -1.084 -0.535 1.00 0.00 H new ATOM 0 HA SER A 33 -9.145 -1.426 -3.340 1.00 0.00 H new ATOM 0 HB2 SER A 33 -10.672 0.586 -1.596 1.00 0.00 H new ATOM 0 HB3 SER A 33 -11.176 -0.011 -3.165 1.00 0.00 H new ATOM 0 HG SER A 33 -12.240 -1.116 -1.421 1.00 0.00 H new ATOM 143 N SER A 34 -7.833 1.390 -2.306 1.00 0.00 N ATOM 144 CA SER A 34 -7.025 2.573 -2.645 1.00 0.00 C ATOM 145 C SER A 34 -6.138 2.970 -1.454 1.00 0.00 C ATOM 146 O SER A 34 -6.481 2.692 -0.302 1.00 0.00 O ATOM 147 CB SER A 34 -7.958 3.751 -2.979 1.00 0.00 C ATOM 148 OG SER A 34 -7.220 4.933 -3.255 1.00 0.00 O ATOM 0 H SER A 34 -7.845 1.210 -1.302 1.00 0.00 H new ATOM 0 HA SER A 34 -6.396 2.334 -3.503 1.00 0.00 H new ATOM 0 HB2 SER A 34 -8.575 3.496 -3.840 1.00 0.00 H new ATOM 0 HB3 SER A 34 -8.635 3.929 -2.144 1.00 0.00 H new ATOM 0 HG SER A 34 -7.716 5.487 -3.893 1.00 0.00 H new ATOM 154 N CYS A 35 -5.051 3.708 -1.705 1.00 0.00 N ATOM 155 CA CYS A 35 -4.293 4.403 -0.655 1.00 0.00 C ATOM 156 C CYS A 35 -5.139 5.353 0.212 1.00 0.00 C ATOM 157 O CYS A 35 -4.754 5.608 1.352 1.00 0.00 O ATOM 158 CB CYS A 35 -3.110 5.172 -1.260 1.00 0.00 C ATOM 159 SG CYS A 35 -1.633 4.170 -1.557 1.00 0.00 S ATOM 0 H CYS A 35 -4.671 3.841 -2.642 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.934 3.617 0.009 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.427 5.617 -2.203 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.848 5.993 -0.593 1.00 0.00 H new ATOM 164 N LYS A 36 -6.299 5.844 -0.261 1.00 0.00 N ATOM 165 CA LYS A 36 -7.236 6.626 0.574 1.00 0.00 C ATOM 166 C LYS A 36 -7.674 5.849 1.825 1.00 0.00 C ATOM 167 O LYS A 36 -7.700 6.403 2.924 1.00 0.00 O ATOM 168 CB LYS A 36 -8.477 7.058 -0.235 1.00 0.00 C ATOM 169 CG LYS A 36 -8.356 8.400 -0.979 1.00 0.00 C ATOM 170 CD LYS A 36 -7.780 8.351 -2.403 1.00 0.00 C ATOM 171 CE LYS A 36 -6.250 8.364 -2.434 1.00 0.00 C ATOM 172 NZ LYS A 36 -5.732 8.545 -3.819 1.00 0.00 N ATOM 0 H LYS A 36 -6.613 5.713 -1.223 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.698 7.517 0.898 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -8.702 6.279 -0.963 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -9.328 7.115 0.444 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -9.347 8.852 -1.028 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.731 9.065 -0.382 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.140 7.452 -2.903 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -8.156 9.203 -2.970 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -5.879 9.168 -1.798 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -5.869 7.430 -2.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -4.692 8.549 -3.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -6.066 7.764 -4.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -6.076 9.448 -4.203 1.00 0.00 H new ATOM 186 N GLU A 37 -7.971 4.559 1.668 1.00 0.00 N ATOM 187 CA GLU A 37 -8.363 3.667 2.769 1.00 0.00 C ATOM 188 C GLU A 37 -7.173 3.340 3.690 1.00 0.00 C ATOM 189 O GLU A 37 -7.316 3.255 4.911 1.00 0.00 O ATOM 190 CB GLU A 37 -8.951 2.374 2.169 1.00 0.00 C ATOM 191 CG GLU A 37 -9.910 1.643 3.117 1.00 0.00 C ATOM 192 CD GLU A 37 -11.327 2.252 3.074 1.00 0.00 C ATOM 193 OE1 GLU A 37 -12.229 1.658 2.432 1.00 0.00 O ATOM 194 OE2 GLU A 37 -11.555 3.327 3.681 1.00 0.00 O ATOM 0 H GLU A 37 -7.947 4.094 0.761 1.00 0.00 H new ATOM 0 HA GLU A 37 -9.110 4.171 3.382 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.479 2.618 1.247 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.135 1.703 1.901 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -9.958 0.589 2.844 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -9.523 1.692 4.135 1.00 0.00 H new ATOM 201 N ALA A 38 -5.978 3.198 3.110 1.00 0.00 N ATOM 202 CA ALA A 38 -4.738 2.945 3.839 1.00 0.00 C ATOM 203 C ALA A 38 -4.334 4.151 4.719 1.00 0.00 C ATOM 204 O ALA A 38 -4.104 3.997 5.923 1.00 0.00 O ATOM 205 CB ALA A 38 -3.670 2.569 2.800 1.00 0.00 C ATOM 0 H ALA A 38 -5.846 3.257 2.100 1.00 0.00 H new ATOM 0 HA ALA A 38 -4.862 2.122 4.543 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -2.725 2.371 3.305 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.986 1.677 2.260 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.541 3.392 2.097 1.00 0.00 H new ATOM 211 N TRP A 39 -4.333 5.371 4.166 1.00 0.00 N ATOM 212 CA TRP A 39 -4.045 6.614 4.898 1.00 0.00 C ATOM 213 C TRP A 39 -5.021 6.885 6.050 1.00 0.00 C ATOM 214 O TRP A 39 -4.593 7.359 7.104 1.00 0.00 O ATOM 215 CB TRP A 39 -4.032 7.811 3.931 1.00 0.00 C ATOM 216 CG TRP A 39 -2.787 7.994 3.116 1.00 0.00 C ATOM 217 CD1 TRP A 39 -1.520 7.901 3.584 1.00 0.00 C ATOM 218 CD2 TRP A 39 -2.661 8.352 1.702 1.00 0.00 C ATOM 219 NE1 TRP A 39 -0.628 8.149 2.563 1.00 0.00 N ATOM 220 CE2 TRP A 39 -1.274 8.440 1.384 1.00 0.00 C ATOM 221 CE3 TRP A 39 -3.572 8.625 0.656 1.00 0.00 C ATOM 222 CZ2 TRP A 39 -0.812 8.749 0.099 1.00 0.00 C ATOM 223 CZ3 TRP A 39 -3.114 8.948 -0.639 1.00 0.00 C ATOM 224 CH2 TRP A 39 -1.739 9.002 -0.922 1.00 0.00 C ATOM 0 H TRP A 39 -4.536 5.526 3.178 1.00 0.00 H new ATOM 0 HA TRP A 39 -3.060 6.483 5.346 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -4.876 7.708 3.248 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -4.199 8.720 4.509 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.249 7.668 4.603 1.00 0.00 H new ATOM 0 HE1 TRP A 39 0.386 8.120 2.669 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -4.634 8.586 0.851 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 0.248 8.792 -0.104 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -3.829 9.156 -1.422 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -1.398 9.237 -1.920 1.00 0.00 H new ATOM 235 N ALA A 40 -6.303 6.531 5.905 1.00 0.00 N ATOM 236 CA ALA A 40 -7.291 6.616 6.988 1.00 0.00 C ATOM 237 C ALA A 40 -6.958 5.721 8.207 1.00 0.00 C ATOM 238 O ALA A 40 -7.410 5.997 9.321 1.00 0.00 O ATOM 239 CB ALA A 40 -8.674 6.287 6.416 1.00 0.00 C ATOM 0 H ALA A 40 -6.687 6.176 5.029 1.00 0.00 H new ATOM 0 HA ALA A 40 -7.273 7.635 7.376 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -9.419 6.346 7.209 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -8.922 7.001 5.631 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -8.666 5.279 6.000 1.00 0.00 H new ATOM 245 N ASN A 41 -6.133 4.683 8.014 1.00 0.00 N ATOM 246 CA ASN A 41 -5.595 3.804 9.061 1.00 0.00 C ATOM 247 C ASN A 41 -4.133 4.143 9.448 1.00 0.00 C ATOM 248 O ASN A 41 -3.537 3.450 10.275 1.00 0.00 O ATOM 249 CB ASN A 41 -5.740 2.349 8.577 1.00 0.00 C ATOM 250 CG ASN A 41 -7.191 1.900 8.552 1.00 0.00 C ATOM 251 OD1 ASN A 41 -7.736 1.440 9.547 1.00 0.00 O ATOM 252 ND2 ASN A 41 -7.875 2.021 7.437 1.00 0.00 N ATOM 0 H ASN A 41 -5.808 4.422 7.083 1.00 0.00 H new ATOM 0 HA ASN A 41 -6.165 3.955 9.978 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -5.314 2.255 7.578 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -5.168 1.691 9.231 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -8.853 1.733 7.405 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -7.428 2.403 6.604 1.00 0.00 H new ATOM 259 N GLY A 42 -3.540 5.192 8.862 1.00 0.00 N ATOM 260 CA GLY A 42 -2.163 5.638 9.122 1.00 0.00 C ATOM 261 C GLY A 42 -1.079 4.908 8.313 1.00 0.00 C ATOM 262 O GLY A 42 0.108 5.078 8.597 1.00 0.00 O ATOM 0 H GLY A 42 -4.019 5.772 8.173 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.097 6.705 8.909 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -1.950 5.511 10.183 1.00 0.00 H new ATOM 266 N TYR A 43 -1.457 4.089 7.323 1.00 0.00 N ATOM 267 CA TYR A 43 -0.526 3.327 6.482 1.00 0.00 C ATOM 268 C TYR A 43 0.134 4.276 5.463 1.00 0.00 C ATOM 269 O TYR A 43 -0.478 4.673 4.469 1.00 0.00 O ATOM 270 CB TYR A 43 -1.241 2.156 5.779 1.00 0.00 C ATOM 271 CG TYR A 43 -1.610 0.927 6.608 1.00 0.00 C ATOM 272 CD1 TYR A 43 -2.226 1.046 7.873 1.00 0.00 C ATOM 273 CD2 TYR A 43 -1.395 -0.362 6.071 1.00 0.00 C ATOM 274 CE1 TYR A 43 -2.590 -0.100 8.605 1.00 0.00 C ATOM 275 CE2 TYR A 43 -1.771 -1.513 6.795 1.00 0.00 C ATOM 276 CZ TYR A 43 -2.360 -1.384 8.070 1.00 0.00 C ATOM 277 OH TYR A 43 -2.722 -2.487 8.782 1.00 0.00 O ATOM 0 H TYR A 43 -2.436 3.935 7.080 1.00 0.00 H new ATOM 0 HA TYR A 43 0.250 2.892 7.112 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -2.158 2.545 5.336 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -0.606 1.824 4.958 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -2.420 2.026 8.283 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -0.939 -0.467 5.098 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -3.046 0.005 9.578 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -1.608 -2.493 6.373 1.00 0.00 H new ATOM 0 HH TYR A 43 -2.496 -3.293 8.273 1.00 0.00 H new ATOM 287 N SER A 44 1.383 4.652 5.736 1.00 0.00 N ATOM 288 CA SER A 44 2.224 5.549 4.929 1.00 0.00 C ATOM 289 C SER A 44 3.680 5.061 4.937 1.00 0.00 C ATOM 290 O SER A 44 4.079 4.298 5.822 1.00 0.00 O ATOM 291 CB SER A 44 2.104 6.981 5.478 1.00 0.00 C ATOM 292 OG SER A 44 3.078 7.856 4.930 1.00 0.00 O ATOM 0 H SER A 44 1.866 4.323 6.572 1.00 0.00 H new ATOM 0 HA SER A 44 1.885 5.545 3.893 1.00 0.00 H new ATOM 0 HB2 SER A 44 1.109 7.368 5.260 1.00 0.00 H new ATOM 0 HB3 SER A 44 2.208 6.961 6.563 1.00 0.00 H new ATOM 0 HG SER A 44 3.006 7.855 3.953 1.00 0.00 H new ATOM 298 N ASP A 45 4.476 5.495 3.951 1.00 0.00 N ATOM 299 CA ASP A 45 5.873 5.077 3.737 1.00 0.00 C ATOM 300 C ASP A 45 6.037 3.539 3.719 1.00 0.00 C ATOM 301 O ASP A 45 6.962 2.978 4.312 1.00 0.00 O ATOM 302 CB ASP A 45 6.783 5.805 4.750 1.00 0.00 C ATOM 303 CG ASP A 45 8.288 5.618 4.491 1.00 0.00 C ATOM 304 OD1 ASP A 45 9.065 5.523 5.472 1.00 0.00 O ATOM 305 OD2 ASP A 45 8.725 5.610 3.315 1.00 0.00 O ATOM 0 H ASP A 45 4.157 6.169 3.255 1.00 0.00 H new ATOM 0 HA ASP A 45 6.192 5.379 2.739 1.00 0.00 H new ATOM 0 HB2 ASP A 45 6.552 6.870 4.730 1.00 0.00 H new ATOM 0 HB3 ASP A 45 6.551 5.447 5.753 1.00 0.00 H new ATOM 310 N ILE A 46 5.094 2.839 3.074 1.00 0.00 N ATOM 311 CA ILE A 46 5.098 1.374 2.934 1.00 0.00 C ATOM 312 C ILE A 46 6.377 0.939 2.194 1.00 0.00 C ATOM 313 O ILE A 46 6.602 1.336 1.046 1.00 0.00 O ATOM 314 CB ILE A 46 3.838 0.906 2.171 1.00 0.00 C ATOM 315 CG1 ILE A 46 2.513 1.283 2.877 1.00 0.00 C ATOM 316 CG2 ILE A 46 3.840 -0.616 1.902 1.00 0.00 C ATOM 317 CD1 ILE A 46 1.297 1.117 1.952 1.00 0.00 C ATOM 0 H ILE A 46 4.292 3.282 2.626 1.00 0.00 H new ATOM 0 HA ILE A 46 5.084 0.913 3.922 1.00 0.00 H new ATOM 0 HB ILE A 46 3.886 1.442 1.223 1.00 0.00 H new ATOM 0 HG12 ILE A 46 2.383 0.658 3.761 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.567 2.316 3.222 1.00 0.00 H new ATOM 0 HG21 ILE A 46 2.933 -0.892 1.364 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.712 -0.878 1.302 1.00 0.00 H new ATOM 0 HG23 ILE A 46 3.877 -1.153 2.850 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.390 1.393 2.490 1.00 0.00 H new ATOM 0 HD12 ILE A 46 1.412 1.762 1.081 1.00 0.00 H new ATOM 0 HD13 ILE A 46 1.225 0.079 1.628 1.00 0.00 H new ATOM 329 N HIS A 47 7.187 0.095 2.841 1.00 0.00 N ATOM 330 CA HIS A 47 8.393 -0.533 2.272 1.00 0.00 C ATOM 331 C HIS A 47 8.126 -1.990 1.859 1.00 0.00 C ATOM 332 O HIS A 47 7.054 -2.538 2.110 1.00 0.00 O ATOM 333 CB HIS A 47 9.546 -0.426 3.294 1.00 0.00 C ATOM 334 CG HIS A 47 9.954 0.987 3.650 1.00 0.00 C ATOM 335 ND1 HIS A 47 10.547 1.380 4.840 1.00 0.00 N ATOM 336 CD2 HIS A 47 9.774 2.112 2.888 1.00 0.00 C ATOM 337 CE1 HIS A 47 10.698 2.721 4.808 1.00 0.00 C ATOM 338 NE2 HIS A 47 10.229 3.184 3.632 1.00 0.00 N ATOM 0 H HIS A 47 7.019 -0.182 3.808 1.00 0.00 H new ATOM 0 HA HIS A 47 8.679 -0.005 1.362 1.00 0.00 H new ATOM 0 HB2 HIS A 47 9.252 -0.944 4.207 1.00 0.00 H new ATOM 0 HB3 HIS A 47 10.415 -0.950 2.896 1.00 0.00 H new ATOM 0 HD2 HIS A 47 9.355 2.153 1.893 1.00 0.00 H new ATOM 0 HE1 HIS A 47 11.125 3.324 5.596 1.00 0.00 H new ATOM 0 HE2 HIS A 47 10.213 4.161 3.340 1.00 0.00 H new ATOM 347 N GLU A 48 9.103 -2.633 1.223 1.00 0.00 N ATOM 348 CA GLU A 48 9.016 -4.039 0.804 1.00 0.00 C ATOM 349 C GLU A 48 8.619 -4.973 1.966 1.00 0.00 C ATOM 350 O GLU A 48 9.197 -4.917 3.055 1.00 0.00 O ATOM 351 CB GLU A 48 10.367 -4.443 0.192 1.00 0.00 C ATOM 352 CG GLU A 48 10.370 -5.870 -0.369 1.00 0.00 C ATOM 353 CD GLU A 48 11.701 -6.214 -1.069 1.00 0.00 C ATOM 354 OE1 GLU A 48 11.674 -6.728 -2.214 1.00 0.00 O ATOM 355 OE2 GLU A 48 12.788 -6.009 -0.472 1.00 0.00 O ATOM 0 H GLU A 48 9.989 -2.191 0.979 1.00 0.00 H new ATOM 0 HA GLU A 48 8.225 -4.142 0.061 1.00 0.00 H new ATOM 0 HB2 GLU A 48 10.621 -3.745 -0.606 1.00 0.00 H new ATOM 0 HB3 GLU A 48 11.144 -4.356 0.952 1.00 0.00 H new ATOM 0 HG2 GLU A 48 10.193 -6.578 0.441 1.00 0.00 H new ATOM 0 HG3 GLU A 48 9.549 -5.983 -1.077 1.00 0.00 H new ATOM 362 N GLY A 49 7.616 -5.828 1.731 1.00 0.00 N ATOM 363 CA GLY A 49 7.083 -6.790 2.705 1.00 0.00 C ATOM 364 C GLY A 49 5.840 -6.302 3.465 1.00 0.00 C ATOM 365 O GLY A 49 5.054 -7.125 3.939 1.00 0.00 O ATOM 0 H GLY A 49 7.138 -5.871 0.831 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.836 -7.716 2.185 1.00 0.00 H new ATOM 0 HA3 GLY A 49 7.864 -7.029 3.426 1.00 0.00 H new ATOM 369 N GLU A 50 5.620 -4.986 3.563 1.00 0.00 N ATOM 370 CA GLU A 50 4.363 -4.409 4.066 1.00 0.00 C ATOM 371 C GLU A 50 3.238 -4.480 3.007 1.00 0.00 C ATOM 372 O GLU A 50 3.510 -4.495 1.798 1.00 0.00 O ATOM 373 CB GLU A 50 4.592 -2.946 4.493 1.00 0.00 C ATOM 374 CG GLU A 50 5.209 -2.799 5.890 1.00 0.00 C ATOM 375 CD GLU A 50 4.140 -2.469 6.949 1.00 0.00 C ATOM 376 OE1 GLU A 50 3.826 -1.268 7.141 1.00 0.00 O ATOM 377 OE2 GLU A 50 3.612 -3.404 7.598 1.00 0.00 O ATOM 0 H GLU A 50 6.311 -4.286 3.295 1.00 0.00 H new ATOM 0 HA GLU A 50 4.046 -4.997 4.928 1.00 0.00 H new ATOM 0 HB2 GLU A 50 5.244 -2.462 3.765 1.00 0.00 H new ATOM 0 HB3 GLU A 50 3.639 -2.417 4.469 1.00 0.00 H new ATOM 0 HG2 GLU A 50 5.719 -3.723 6.162 1.00 0.00 H new ATOM 0 HG3 GLU A 50 5.962 -2.012 5.875 1.00 0.00 H new ATOM 384 N PRO A 51 1.961 -4.494 3.433 1.00 0.00 N ATOM 385 CA PRO A 51 0.817 -4.574 2.529 1.00 0.00 C ATOM 386 C PRO A 51 0.668 -3.304 1.688 1.00 0.00 C ATOM 387 O PRO A 51 0.694 -2.189 2.210 1.00 0.00 O ATOM 388 CB PRO A 51 -0.395 -4.778 3.435 1.00 0.00 C ATOM 389 CG PRO A 51 0.022 -4.107 4.740 1.00 0.00 C ATOM 390 CD PRO A 51 1.507 -4.432 4.814 1.00 0.00 C ATOM 0 HA PRO A 51 0.934 -5.386 1.812 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -1.291 -4.320 3.016 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -0.615 -5.836 3.579 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -0.158 -3.032 4.720 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -0.524 -4.506 5.595 1.00 0.00 H new ATOM 0 HD2 PRO A 51 2.049 -3.668 5.371 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.676 -5.379 5.326 1.00 0.00 H new ATOM 398 N GLY A 52 0.482 -3.479 0.380 1.00 0.00 N ATOM 399 CA GLY A 52 0.272 -2.386 -0.573 1.00 0.00 C ATOM 400 C GLY A 52 1.529 -1.959 -1.341 1.00 0.00 C ATOM 401 O GLY A 52 1.417 -1.205 -2.301 1.00 0.00 O ATOM 0 H GLY A 52 0.473 -4.401 -0.056 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.491 -2.688 -1.290 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -0.120 -1.523 -0.035 1.00 0.00 H new ATOM 405 N TYR A 53 2.718 -2.464 -0.985 1.00 0.00 N ATOM 406 CA TYR A 53 3.964 -2.250 -1.739 1.00 0.00 C ATOM 407 C TYR A 53 3.870 -2.718 -3.209 1.00 0.00 C ATOM 408 O TYR A 53 4.547 -2.195 -4.100 1.00 0.00 O ATOM 409 CB TYR A 53 5.069 -3.020 -1.000 1.00 0.00 C ATOM 410 CG TYR A 53 6.400 -3.098 -1.718 1.00 0.00 C ATOM 411 CD1 TYR A 53 6.725 -4.244 -2.475 1.00 0.00 C ATOM 412 CD2 TYR A 53 7.319 -2.040 -1.609 1.00 0.00 C ATOM 413 CE1 TYR A 53 7.982 -4.345 -3.102 1.00 0.00 C ATOM 414 CE2 TYR A 53 8.585 -2.149 -2.220 1.00 0.00 C ATOM 415 CZ TYR A 53 8.919 -3.296 -2.970 1.00 0.00 C ATOM 416 OH TYR A 53 10.145 -3.384 -3.555 1.00 0.00 O ATOM 0 H TYR A 53 2.845 -3.041 -0.154 1.00 0.00 H new ATOM 0 HA TYR A 53 4.176 -1.182 -1.786 1.00 0.00 H new ATOM 0 HB2 TYR A 53 5.227 -2.552 -0.028 1.00 0.00 H new ATOM 0 HB3 TYR A 53 4.717 -4.034 -0.812 1.00 0.00 H new ATOM 0 HD1 TYR A 53 6.008 -5.046 -2.574 1.00 0.00 H new ATOM 0 HD2 TYR A 53 7.057 -1.148 -1.060 1.00 0.00 H new ATOM 0 HE1 TYR A 53 8.229 -5.222 -3.682 1.00 0.00 H new ATOM 0 HE2 TYR A 53 9.303 -1.350 -2.113 1.00 0.00 H new ATOM 0 HH TYR A 53 10.659 -2.572 -3.361 1.00 0.00 H new ATOM 426 N SER A 54 3.019 -3.715 -3.454 1.00 0.00 N ATOM 427 CA SER A 54 2.808 -4.351 -4.756 1.00 0.00 C ATOM 428 C SER A 54 2.111 -3.429 -5.766 1.00 0.00 C ATOM 429 O SER A 54 1.349 -2.526 -5.410 1.00 0.00 O ATOM 430 CB SER A 54 1.998 -5.637 -4.551 1.00 0.00 C ATOM 431 OG SER A 54 2.845 -6.650 -4.034 1.00 0.00 O ATOM 0 H SER A 54 2.434 -4.118 -2.722 1.00 0.00 H new ATOM 0 HA SER A 54 3.785 -4.580 -5.181 1.00 0.00 H new ATOM 0 HB2 SER A 54 1.171 -5.454 -3.865 1.00 0.00 H new ATOM 0 HB3 SER A 54 1.562 -5.960 -5.496 1.00 0.00 H new ATOM 0 HG SER A 54 2.328 -7.472 -3.901 1.00 0.00 H new ATOM 437 N ALA A 55 2.330 -3.691 -7.059 1.00 0.00 N ATOM 438 CA ALA A 55 1.781 -2.896 -8.169 1.00 0.00 C ATOM 439 C ALA A 55 0.234 -2.819 -8.198 1.00 0.00 C ATOM 440 O ALA A 55 -0.332 -1.898 -8.793 1.00 0.00 O ATOM 441 CB ALA A 55 2.335 -3.454 -9.486 1.00 0.00 C ATOM 0 H ALA A 55 2.903 -4.475 -7.372 1.00 0.00 H new ATOM 0 HA ALA A 55 2.100 -1.864 -8.020 1.00 0.00 H new ATOM 0 HB1 ALA A 55 1.939 -2.877 -10.321 1.00 0.00 H new ATOM 0 HB2 ALA A 55 3.423 -3.385 -9.481 1.00 0.00 H new ATOM 0 HB3 ALA A 55 2.038 -4.497 -9.593 1.00 0.00 H new ATOM 447 N LYS A 56 -0.453 -3.754 -7.518 1.00 0.00 N ATOM 448 CA LYS A 56 -1.904 -3.729 -7.247 1.00 0.00 C ATOM 449 C LYS A 56 -2.397 -2.461 -6.524 1.00 0.00 C ATOM 450 O LYS A 56 -3.575 -2.124 -6.648 1.00 0.00 O ATOM 451 CB LYS A 56 -2.326 -5.002 -6.483 1.00 0.00 C ATOM 452 CG LYS A 56 -1.694 -5.115 -5.083 1.00 0.00 C ATOM 453 CD LYS A 56 -2.283 -6.238 -4.215 1.00 0.00 C ATOM 454 CE LYS A 56 -1.940 -7.632 -4.756 1.00 0.00 C ATOM 455 NZ LYS A 56 -2.499 -8.706 -3.893 1.00 0.00 N ATOM 0 H LYS A 56 0.003 -4.579 -7.127 1.00 0.00 H new ATOM 0 HA LYS A 56 -2.390 -3.706 -8.222 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -3.412 -5.015 -6.385 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -2.049 -5.877 -7.070 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -0.622 -5.280 -5.193 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -1.819 -4.165 -4.563 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -1.906 -6.143 -3.197 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -3.366 -6.126 -4.166 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -2.331 -7.737 -5.768 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -0.857 -7.742 -4.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -2.248 -9.635 -4.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -2.106 -8.620 -2.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -3.534 -8.615 -3.853 1.00 0.00 H new ATOM 469 N LEU A 57 -1.520 -1.759 -5.793 1.00 0.00 N ATOM 470 CA LEU A 57 -1.838 -0.546 -5.028 1.00 0.00 C ATOM 471 C LEU A 57 -1.095 0.679 -5.567 1.00 0.00 C ATOM 472 O LEU A 57 -1.674 1.760 -5.682 1.00 0.00 O ATOM 473 CB LEU A 57 -1.438 -0.779 -3.554 1.00 0.00 C ATOM 474 CG LEU A 57 -2.579 -0.990 -2.551 1.00 0.00 C ATOM 475 CD1 LEU A 57 -3.563 0.185 -2.559 1.00 0.00 C ATOM 476 CD2 LEU A 57 -3.288 -2.318 -2.811 1.00 0.00 C ATOM 0 H LEU A 57 -0.539 -2.028 -5.716 1.00 0.00 H new ATOM 0 HA LEU A 57 -2.906 -0.350 -5.118 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -0.785 -1.651 -3.513 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -0.849 0.076 -3.223 1.00 0.00 H new ATOM 0 HG LEU A 57 -2.143 -1.032 -1.553 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.357 -0.001 -1.836 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.037 1.102 -2.293 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -3.996 0.291 -3.554 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -4.094 -2.448 -2.089 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.701 -2.318 -3.820 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.575 -3.137 -2.711 1.00 0.00 H new ATOM 488 N ASP A 58 0.181 0.511 -5.916 1.00 0.00 N ATOM 489 CA ASP A 58 1.052 1.594 -6.365 1.00 0.00 C ATOM 490 C ASP A 58 1.158 1.596 -7.898 1.00 0.00 C ATOM 491 O ASP A 58 1.980 0.881 -8.474 1.00 0.00 O ATOM 492 CB ASP A 58 2.410 1.459 -5.662 1.00 0.00 C ATOM 493 CG ASP A 58 3.235 2.739 -5.796 1.00 0.00 C ATOM 494 OD1 ASP A 58 4.302 2.751 -6.441 1.00 0.00 O ATOM 495 OD2 ASP A 58 2.881 3.789 -5.211 1.00 0.00 O ATOM 0 H ASP A 58 0.645 -0.397 -5.894 1.00 0.00 H new ATOM 0 HA ASP A 58 0.634 2.563 -6.093 1.00 0.00 H new ATOM 0 HB2 ASP A 58 2.255 1.233 -4.607 1.00 0.00 H new ATOM 0 HB3 ASP A 58 2.962 0.622 -6.090 1.00 0.00 H new ATOM 500 N ARG A 59 0.303 2.382 -8.568 1.00 0.00 N ATOM 501 CA ARG A 59 0.223 2.494 -10.043 1.00 0.00 C ATOM 502 C ARG A 59 1.563 2.795 -10.730 1.00 0.00 C ATOM 503 O ARG A 59 1.820 2.323 -11.836 1.00 0.00 O ATOM 504 CB ARG A 59 -0.846 3.541 -10.425 1.00 0.00 C ATOM 505 CG ARG A 59 -0.493 4.968 -9.963 1.00 0.00 C ATOM 506 CD ARG A 59 -1.582 5.985 -10.305 1.00 0.00 C ATOM 507 NE ARG A 59 -1.182 7.329 -9.841 1.00 0.00 N ATOM 508 CZ ARG A 59 -1.727 8.485 -10.171 1.00 0.00 C ATOM 509 NH1 ARG A 59 -2.758 8.567 -10.965 1.00 0.00 N ATOM 510 NH2 ARG A 59 -1.237 9.598 -9.701 1.00 0.00 N ATOM 0 H ARG A 59 -0.374 2.977 -8.091 1.00 0.00 H new ATOM 0 HA ARG A 59 -0.066 1.510 -10.414 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -0.977 3.539 -11.507 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -1.801 3.251 -9.988 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -0.329 4.966 -8.885 1.00 0.00 H new ATOM 0 HG3 ARG A 59 0.444 5.275 -10.428 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -1.753 5.999 -11.381 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -2.522 5.695 -9.837 1.00 0.00 H new ATOM 0 HE ARG A 59 -0.396 7.368 -9.192 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -3.171 7.719 -11.354 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -3.152 9.479 -11.197 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -0.431 9.577 -9.077 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -1.660 10.490 -9.958 1.00 0.00 H new ATOM 524 N ASP A 60 2.419 3.563 -10.059 1.00 0.00 N ATOM 525 CA ASP A 60 3.768 3.946 -10.488 1.00 0.00 C ATOM 526 C ASP A 60 4.850 2.891 -10.160 1.00 0.00 C ATOM 527 O ASP A 60 5.974 2.993 -10.655 1.00 0.00 O ATOM 528 CB ASP A 60 4.104 5.325 -9.878 1.00 0.00 C ATOM 529 CG ASP A 60 3.933 5.412 -8.351 1.00 0.00 C ATOM 530 OD1 ASP A 60 2.800 5.315 -7.834 1.00 0.00 O ATOM 531 OD2 ASP A 60 4.911 5.608 -7.595 1.00 0.00 O ATOM 0 H ASP A 60 2.179 3.958 -9.150 1.00 0.00 H new ATOM 0 HA ASP A 60 3.771 4.007 -11.576 1.00 0.00 H new ATOM 0 HB2 ASP A 60 5.134 5.577 -10.129 1.00 0.00 H new ATOM 0 HB3 ASP A 60 3.469 6.078 -10.345 1.00 0.00 H new ATOM 536 N HIS A 61 4.501 1.876 -9.355 1.00 0.00 N ATOM 537 CA HIS A 61 5.340 0.804 -8.789 1.00 0.00 C ATOM 538 C HIS A 61 6.804 1.207 -8.526 1.00 0.00 C ATOM 539 O HIS A 61 7.747 0.527 -8.935 1.00 0.00 O ATOM 540 CB HIS A 61 5.152 -0.494 -9.598 1.00 0.00 C ATOM 541 CG HIS A 61 5.597 -1.748 -8.874 1.00 0.00 C ATOM 542 ND1 HIS A 61 5.439 -2.039 -7.524 1.00 0.00 N ATOM 543 CD2 HIS A 61 6.226 -2.818 -9.451 1.00 0.00 C ATOM 544 CE1 HIS A 61 5.983 -3.249 -7.289 1.00 0.00 C ATOM 545 NE2 HIS A 61 6.459 -3.745 -8.450 1.00 0.00 N ATOM 0 H HIS A 61 3.532 1.774 -9.054 1.00 0.00 H new ATOM 0 HA HIS A 61 4.985 0.604 -7.778 1.00 0.00 H new ATOM 0 HB2 HIS A 61 4.099 -0.595 -9.862 1.00 0.00 H new ATOM 0 HB3 HIS A 61 5.708 -0.410 -10.532 1.00 0.00 H new ATOM 0 HD2 HIS A 61 6.491 -2.920 -10.493 1.00 0.00 H new ATOM 0 HE1 HIS A 61 6.030 -3.741 -6.329 1.00 0.00 H new ATOM 0 HE2 HIS A 61 6.914 -4.650 -8.570 1.00 0.00 H new ATOM 554 N ASP A 62 6.996 2.329 -7.829 1.00 0.00 N ATOM 555 CA ASP A 62 8.316 2.904 -7.506 1.00 0.00 C ATOM 556 C ASP A 62 8.944 2.326 -6.217 1.00 0.00 C ATOM 557 O ASP A 62 9.959 2.832 -5.732 1.00 0.00 O ATOM 558 CB ASP A 62 8.227 4.441 -7.454 1.00 0.00 C ATOM 559 CG ASP A 62 7.489 4.994 -6.223 1.00 0.00 C ATOM 560 OD1 ASP A 62 7.529 6.215 -5.964 1.00 0.00 O ATOM 561 OD2 ASP A 62 6.726 4.264 -5.548 1.00 0.00 O ATOM 0 H ASP A 62 6.222 2.882 -7.461 1.00 0.00 H new ATOM 0 HA ASP A 62 8.993 2.614 -8.310 1.00 0.00 H new ATOM 0 HB2 ASP A 62 9.236 4.852 -7.472 1.00 0.00 H new ATOM 0 HB3 ASP A 62 7.723 4.794 -8.354 1.00 0.00 H new ATOM 566 N GLY A 63 8.333 1.285 -5.637 1.00 0.00 N ATOM 567 CA GLY A 63 8.762 0.656 -4.386 1.00 0.00 C ATOM 568 C GLY A 63 8.346 1.419 -3.120 1.00 0.00 C ATOM 569 O GLY A 63 8.823 1.096 -2.030 1.00 0.00 O ATOM 0 H GLY A 63 7.504 0.847 -6.038 1.00 0.00 H new ATOM 0 HA2 GLY A 63 8.350 -0.352 -4.340 1.00 0.00 H new ATOM 0 HA3 GLY A 63 9.847 0.557 -4.396 1.00 0.00 H new ATOM 573 N VAL A 64 7.460 2.416 -3.237 1.00 0.00 N ATOM 574 CA VAL A 64 6.892 3.158 -2.100 1.00 0.00 C ATOM 575 C VAL A 64 5.406 3.362 -2.329 1.00 0.00 C ATOM 576 O VAL A 64 5.014 4.057 -3.271 1.00 0.00 O ATOM 577 CB VAL A 64 7.549 4.536 -1.883 1.00 0.00 C ATOM 578 CG1 VAL A 64 7.117 5.102 -0.523 1.00 0.00 C ATOM 579 CG2 VAL A 64 9.075 4.476 -1.915 1.00 0.00 C ATOM 0 H VAL A 64 7.110 2.737 -4.140 1.00 0.00 H new ATOM 0 HA VAL A 64 7.083 2.561 -1.208 1.00 0.00 H new ATOM 0 HB VAL A 64 7.219 5.174 -2.703 1.00 0.00 H new ATOM 0 HG11 VAL A 64 7.582 6.076 -0.370 1.00 0.00 H new ATOM 0 HG12 VAL A 64 6.033 5.210 -0.502 1.00 0.00 H new ATOM 0 HG13 VAL A 64 7.430 4.422 0.270 1.00 0.00 H new ATOM 0 HG21 VAL A 64 9.482 5.475 -1.757 1.00 0.00 H new ATOM 0 HG22 VAL A 64 9.430 3.811 -1.128 1.00 0.00 H new ATOM 0 HG23 VAL A 64 9.404 4.100 -2.884 1.00 0.00 H new ATOM 589 N ALA A 65 4.578 2.789 -1.460 1.00 0.00 N ATOM 590 CA ALA A 65 3.133 2.957 -1.525 1.00 0.00 C ATOM 591 C ALA A 65 2.621 3.917 -0.435 1.00 0.00 C ATOM 592 O ALA A 65 3.139 3.960 0.687 1.00 0.00 O ATOM 593 CB ALA A 65 2.480 1.570 -1.501 1.00 0.00 C ATOM 0 H ALA A 65 4.892 2.196 -0.692 1.00 0.00 H new ATOM 0 HA ALA A 65 2.848 3.440 -2.460 1.00 0.00 H new ATOM 0 HB1 ALA A 65 1.396 1.677 -1.549 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.826 0.990 -2.357 1.00 0.00 H new ATOM 0 HB3 ALA A 65 2.753 1.055 -0.580 1.00 0.00 H new ATOM 599 N CYS A 66 1.584 4.678 -0.792 1.00 0.00 N ATOM 600 CA CYS A 66 0.917 5.682 0.039 1.00 0.00 C ATOM 601 C CYS A 66 1.895 6.691 0.697 1.00 0.00 C ATOM 602 O CYS A 66 1.833 6.979 1.892 1.00 0.00 O ATOM 603 CB CYS A 66 -0.064 4.983 0.999 1.00 0.00 C ATOM 604 SG CYS A 66 -1.030 3.595 0.312 1.00 0.00 S ATOM 0 H CYS A 66 1.165 4.606 -1.719 1.00 0.00 H new ATOM 0 HA CYS A 66 0.320 6.333 -0.599 1.00 0.00 H new ATOM 0 HB2 CYS A 66 0.501 4.614 1.855 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -0.762 5.730 1.376 1.00 0.00 H new ATOM 609 N GLU A 67 2.842 7.211 -0.086 1.00 0.00 N ATOM 610 CA GLU A 67 3.850 8.199 0.331 1.00 0.00 C ATOM 611 C GLU A 67 3.281 9.578 0.773 1.00 0.00 C ATOM 612 O GLU A 67 2.316 10.086 0.200 1.00 0.00 O ATOM 613 CB GLU A 67 4.898 8.356 -0.792 1.00 0.00 C ATOM 614 CG GLU A 67 4.381 8.678 -2.212 1.00 0.00 C ATOM 615 CD GLU A 67 4.153 7.432 -3.105 1.00 0.00 C ATOM 616 OE1 GLU A 67 4.840 7.228 -4.138 1.00 0.00 O ATOM 617 OE2 GLU A 67 3.270 6.593 -2.833 1.00 0.00 O ATOM 0 H GLU A 67 2.935 6.948 -1.067 1.00 0.00 H new ATOM 0 HA GLU A 67 4.313 7.805 1.236 1.00 0.00 H new ATOM 0 HB2 GLU A 67 5.589 9.146 -0.499 1.00 0.00 H new ATOM 0 HB3 GLU A 67 5.474 7.432 -0.846 1.00 0.00 H new ATOM 0 HG2 GLU A 67 3.443 9.227 -2.129 1.00 0.00 H new ATOM 0 HG3 GLU A 67 5.095 9.338 -2.705 1.00 0.00 H new ATOM 624 N LEU A 68 3.941 10.227 1.749 1.00 0.00 N ATOM 625 CA LEU A 68 3.609 11.566 2.299 1.00 0.00 C ATOM 626 C LEU A 68 4.796 12.556 2.216 1.00 0.00 C ATOM 627 O LEU A 68 4.934 13.478 3.024 1.00 0.00 O ATOM 628 CB LEU A 68 3.074 11.425 3.743 1.00 0.00 C ATOM 629 CG LEU A 68 1.660 10.837 3.879 1.00 0.00 C ATOM 630 CD1 LEU A 68 1.330 10.720 5.367 1.00 0.00 C ATOM 631 CD2 LEU A 68 0.582 11.726 3.250 1.00 0.00 C ATOM 0 H LEU A 68 4.759 9.819 2.201 1.00 0.00 H new ATOM 0 HA LEU A 68 2.824 11.996 1.678 1.00 0.00 H new ATOM 0 HB2 LEU A 68 3.764 10.796 4.306 1.00 0.00 H new ATOM 0 HB3 LEU A 68 3.084 12.409 4.212 1.00 0.00 H new ATOM 0 HG LEU A 68 1.660 9.876 3.364 1.00 0.00 H new ATOM 0 HD11 LEU A 68 0.329 10.304 5.486 1.00 0.00 H new ATOM 0 HD12 LEU A 68 2.055 10.065 5.850 1.00 0.00 H new ATOM 0 HD13 LEU A 68 1.370 11.707 5.827 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -0.395 11.259 3.377 1.00 0.00 H new ATOM 0 HD22 LEU A 68 0.584 12.701 3.738 1.00 0.00 H new ATOM 0 HD23 LEU A 68 0.788 11.851 2.187 1.00 0.00 H new ATOM 643 N LYS A 69 5.689 12.342 1.244 1.00 0.00 N ATOM 644 CA LYS A 69 6.827 13.215 0.904 1.00 0.00 C ATOM 645 C LYS A 69 6.361 14.599 0.410 1.00 0.00 C ATOM 646 O LYS A 69 6.095 14.784 -0.782 1.00 0.00 O ATOM 647 CB LYS A 69 7.726 12.515 -0.136 1.00 0.00 C ATOM 648 CG LYS A 69 8.338 11.173 0.311 1.00 0.00 C ATOM 649 CD LYS A 69 9.281 11.287 1.524 1.00 0.00 C ATOM 650 CE LYS A 69 8.605 11.029 2.880 1.00 0.00 C ATOM 651 NZ LYS A 69 8.413 9.576 3.145 1.00 0.00 N ATOM 0 H LYS A 69 5.639 11.519 0.643 1.00 0.00 H new ATOM 0 HA LYS A 69 7.409 13.391 1.809 1.00 0.00 H new ATOM 0 HB2 LYS A 69 7.141 12.344 -1.040 1.00 0.00 H new ATOM 0 HB3 LYS A 69 8.537 13.192 -0.404 1.00 0.00 H new ATOM 0 HG2 LYS A 69 7.532 10.481 0.554 1.00 0.00 H new ATOM 0 HG3 LYS A 69 8.888 10.740 -0.524 1.00 0.00 H new ATOM 0 HD2 LYS A 69 10.100 10.579 1.400 1.00 0.00 H new ATOM 0 HD3 LYS A 69 9.720 12.284 1.535 1.00 0.00 H new ATOM 0 HE2 LYS A 69 9.211 11.465 3.675 1.00 0.00 H new ATOM 0 HE3 LYS A 69 7.638 11.532 2.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 7.954 9.449 4.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 7.814 9.164 2.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 9.337 9.099 3.149 1.00 0.00 H new ATOM 665 N ASN A 70 6.299 15.567 1.333 1.00 0.00 N ATOM 666 CA ASN A 70 5.813 16.949 1.145 1.00 0.00 C ATOM 667 C ASN A 70 4.448 17.035 0.412 1.00 0.00 C ATOM 668 O ASN A 70 4.267 17.911 -0.465 1.00 0.00 O ATOM 669 CB ASN A 70 6.941 17.798 0.500 1.00 0.00 C ATOM 670 CG ASN A 70 8.276 17.727 1.227 1.00 0.00 C ATOM 671 OD1 ASN A 70 8.464 18.295 2.296 1.00 0.00 O ATOM 672 ND2 ASN A 70 9.244 17.023 0.680 1.00 0.00 N ATOM 673 OXT ASN A 70 3.537 16.247 0.760 1.00 0.00 O ATOM 0 H ASN A 70 6.605 15.401 2.292 1.00 0.00 H new ATOM 0 HA ASN A 70 5.587 17.377 2.122 1.00 0.00 H new ATOM 0 HB2 ASN A 70 7.084 17.468 -0.529 1.00 0.00 H new ATOM 0 HB3 ASN A 70 6.618 18.838 0.460 1.00 0.00 H new ATOM 0 HD21 ASN A 70 10.148 16.951 1.146 1.00 0.00 H new ATOM 0 HD22 ASN A 70 9.090 16.549 -0.210 1.00 0.00 H new TER 680 ASN A 70 HETATM 681 CA CA A 101 4.648 5.279 -5.325 1.00 0.00 CA