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 X(o=0,f=-0.23) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=-0.1) 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= 0.91 K(o=0.91,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= 0.00967 X(o=0.0097,f=-0.086) 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+ 152:sc= 0.163 (180deg=0.086) USER MOD Single : A 61 HIS : no HD1:sc= -0.0362 X(o=-0.036,f=-0.08) 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=-0.006) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 24 -9.996 -15.192 11.259 1.00 0.00 N ATOM 2 CA GLY A 24 -9.158 -16.343 10.858 1.00 0.00 C ATOM 3 C GLY A 24 -9.583 -16.906 9.512 1.00 0.00 C ATOM 4 O GLY A 24 -10.301 -17.907 9.459 1.00 0.00 O ATOM 0 HA2 GLY A 24 -8.114 -16.034 10.810 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -9.225 -17.123 11.616 1.00 0.00 H new ATOM 10 N ALA A 25 -9.152 -16.272 8.415 1.00 0.00 N ATOM 11 CA ALA A 25 -9.398 -16.738 7.043 1.00 0.00 C ATOM 12 C ALA A 25 -8.331 -17.752 6.563 1.00 0.00 C ATOM 13 O ALA A 25 -7.301 -17.957 7.215 1.00 0.00 O ATOM 14 CB ALA A 25 -9.454 -15.502 6.131 1.00 0.00 C ATOM 0 H ALA A 25 -8.614 -15.407 8.455 1.00 0.00 H new ATOM 0 HA ALA A 25 -10.345 -17.276 7.008 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.636 -15.816 5.103 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -10.260 -14.845 6.458 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.506 -14.967 6.185 1.00 0.00 H new ATOM 20 N SER A 26 -8.565 -18.366 5.396 1.00 0.00 N ATOM 21 CA SER A 26 -7.650 -19.340 4.761 1.00 0.00 C ATOM 22 C SER A 26 -6.313 -18.740 4.281 1.00 0.00 C ATOM 23 O SER A 26 -5.366 -19.478 4.002 1.00 0.00 O ATOM 24 CB SER A 26 -8.339 -20.012 3.565 1.00 0.00 C ATOM 25 OG SER A 26 -9.588 -20.576 3.939 1.00 0.00 O ATOM 0 H SER A 26 -9.411 -18.200 4.851 1.00 0.00 H new ATOM 0 HA SER A 26 -7.413 -20.061 5.543 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.491 -19.280 2.772 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.692 -20.791 3.161 1.00 0.00 H new ATOM 0 HG SER A 26 -10.005 -20.995 3.157 1.00 0.00 H new ATOM 31 N GLU A 27 -6.215 -17.410 4.200 1.00 0.00 N ATOM 32 CA GLU A 27 -4.995 -16.644 3.901 1.00 0.00 C ATOM 33 C GLU A 27 -4.942 -15.339 4.723 1.00 0.00 C ATOM 34 O GLU A 27 -5.939 -14.918 5.313 1.00 0.00 O ATOM 35 CB GLU A 27 -4.879 -16.368 2.386 1.00 0.00 C ATOM 36 CG GLU A 27 -6.002 -15.492 1.800 1.00 0.00 C ATOM 37 CD GLU A 27 -5.778 -15.208 0.297 1.00 0.00 C ATOM 38 OE1 GLU A 27 -5.629 -14.020 -0.086 1.00 0.00 O ATOM 39 OE2 GLU A 27 -5.764 -16.165 -0.515 1.00 0.00 O ATOM 0 H GLU A 27 -7.023 -16.805 4.348 1.00 0.00 H new ATOM 0 HA GLU A 27 -4.135 -17.246 4.194 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.922 -15.884 2.192 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -4.868 -17.321 1.857 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -6.962 -15.990 1.937 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -6.051 -14.550 2.345 1.00 0.00 H new ATOM 46 N GLU A 28 -3.779 -14.679 4.747 1.00 0.00 N ATOM 47 CA GLU A 28 -3.508 -13.487 5.577 1.00 0.00 C ATOM 48 C GLU A 28 -3.039 -12.274 4.743 1.00 0.00 C ATOM 49 O GLU A 28 -2.522 -11.289 5.279 1.00 0.00 O ATOM 50 CB GLU A 28 -2.510 -13.857 6.695 1.00 0.00 C ATOM 51 CG GLU A 28 -3.078 -14.900 7.671 1.00 0.00 C ATOM 52 CD GLU A 28 -2.088 -15.188 8.816 1.00 0.00 C ATOM 53 OE1 GLU A 28 -2.182 -14.537 9.886 1.00 0.00 O ATOM 54 OE2 GLU A 28 -1.214 -16.077 8.662 1.00 0.00 O ATOM 0 H GLU A 28 -2.979 -14.960 4.180 1.00 0.00 H new ATOM 0 HA GLU A 28 -4.443 -13.168 6.037 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -1.595 -14.244 6.247 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -2.239 -12.957 7.247 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -4.021 -14.541 8.083 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -3.296 -15.823 7.134 1.00 0.00 H new ATOM 61 N ASN A 29 -3.227 -12.330 3.418 1.00 0.00 N ATOM 62 CA ASN A 29 -2.968 -11.223 2.492 1.00 0.00 C ATOM 63 C ASN A 29 -3.939 -10.046 2.737 1.00 0.00 C ATOM 64 O ASN A 29 -5.101 -10.246 3.104 1.00 0.00 O ATOM 65 CB ASN A 29 -3.102 -11.739 1.043 1.00 0.00 C ATOM 66 CG ASN A 29 -2.098 -12.819 0.650 1.00 0.00 C ATOM 67 OD1 ASN A 29 -1.025 -12.969 1.221 1.00 0.00 O ATOM 68 ND2 ASN A 29 -2.411 -13.606 -0.356 1.00 0.00 N ATOM 0 H ASN A 29 -3.572 -13.168 2.950 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.957 -10.852 2.660 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.109 -12.132 0.904 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -2.992 -10.896 0.361 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -1.762 -14.334 -0.655 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.303 -13.488 -0.837 1.00 0.00 H new ATOM 75 N ILE A 30 -3.482 -8.821 2.459 1.00 0.00 N ATOM 76 CA ILE A 30 -4.252 -7.573 2.624 1.00 0.00 C ATOM 77 C ILE A 30 -4.585 -6.975 1.245 1.00 0.00 C ATOM 78 O ILE A 30 -3.773 -7.006 0.315 1.00 0.00 O ATOM 79 CB ILE A 30 -3.485 -6.607 3.569 1.00 0.00 C ATOM 80 CG1 ILE A 30 -3.564 -7.119 5.030 1.00 0.00 C ATOM 81 CG2 ILE A 30 -4.041 -5.172 3.503 1.00 0.00 C ATOM 82 CD1 ILE A 30 -2.533 -6.519 5.995 1.00 0.00 C ATOM 0 H ILE A 30 -2.540 -8.660 2.103 1.00 0.00 H new ATOM 0 HA ILE A 30 -5.211 -7.770 3.103 1.00 0.00 H new ATOM 0 HB ILE A 30 -2.448 -6.584 3.235 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -4.562 -6.911 5.416 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.444 -8.202 5.024 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.475 -4.531 4.179 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -3.952 -4.794 2.485 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -5.090 -5.174 3.798 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -2.675 -6.943 6.989 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -1.528 -6.749 5.642 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -2.663 -5.438 6.040 1.00 0.00 H new ATOM 94 N HIS A 31 -5.808 -6.444 1.117 1.00 0.00 N ATOM 95 CA HIS A 31 -6.430 -5.989 -0.139 1.00 0.00 C ATOM 96 C HIS A 31 -7.179 -4.650 0.043 1.00 0.00 C ATOM 97 O HIS A 31 -8.408 -4.594 -0.056 1.00 0.00 O ATOM 98 CB HIS A 31 -7.362 -7.091 -0.700 1.00 0.00 C ATOM 99 CG HIS A 31 -6.697 -8.349 -1.210 1.00 0.00 C ATOM 100 ND1 HIS A 31 -6.558 -8.708 -2.543 1.00 0.00 N ATOM 101 CD2 HIS A 31 -6.301 -9.421 -0.454 1.00 0.00 C ATOM 102 CE1 HIS A 31 -6.083 -9.969 -2.593 1.00 0.00 C ATOM 103 NE2 HIS A 31 -5.915 -10.421 -1.331 1.00 0.00 N ATOM 0 H HIS A 31 -6.421 -6.313 1.922 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.637 -5.806 -0.864 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -8.066 -7.372 0.083 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.946 -6.661 -1.514 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -6.292 -9.476 0.625 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.872 -10.526 -3.494 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -5.564 -11.342 -1.069 1.00 0.00 H new ATOM 112 N PHE A 32 -6.453 -3.566 0.328 1.00 0.00 N ATOM 113 CA PHE A 32 -7.006 -2.198 0.271 1.00 0.00 C ATOM 114 C PHE A 32 -7.553 -1.867 -1.127 1.00 0.00 C ATOM 115 O PHE A 32 -6.985 -2.293 -2.138 1.00 0.00 O ATOM 116 CB PHE A 32 -5.929 -1.172 0.650 1.00 0.00 C ATOM 117 CG PHE A 32 -5.483 -1.231 2.093 1.00 0.00 C ATOM 118 CD1 PHE A 32 -4.177 -1.643 2.419 1.00 0.00 C ATOM 119 CD2 PHE A 32 -6.382 -0.870 3.114 1.00 0.00 C ATOM 120 CE1 PHE A 32 -3.782 -1.712 3.766 1.00 0.00 C ATOM 121 CE2 PHE A 32 -5.986 -0.941 4.460 1.00 0.00 C ATOM 122 CZ PHE A 32 -4.689 -1.369 4.785 1.00 0.00 C ATOM 0 H PHE A 32 -5.472 -3.604 0.604 1.00 0.00 H new ATOM 0 HA PHE A 32 -7.829 -2.149 0.984 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -5.061 -1.323 0.009 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -6.309 -0.172 0.442 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -3.481 -1.905 1.636 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -7.378 -0.538 2.862 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -2.781 -2.029 4.019 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -6.678 -0.667 5.243 1.00 0.00 H new ATOM 0 HZ PHE A 32 -4.387 -1.435 5.820 1.00 0.00 H new ATOM 132 N SER A 33 -8.630 -1.078 -1.194 1.00 0.00 N ATOM 133 CA SER A 33 -9.192 -0.610 -2.472 1.00 0.00 C ATOM 134 C SER A 33 -8.289 0.440 -3.148 1.00 0.00 C ATOM 135 O SER A 33 -7.997 0.332 -4.342 1.00 0.00 O ATOM 136 CB SER A 33 -10.594 -0.040 -2.226 1.00 0.00 C ATOM 137 OG SER A 33 -11.248 0.275 -3.445 1.00 0.00 O ATOM 0 H SER A 33 -9.136 -0.746 -0.373 1.00 0.00 H new ATOM 0 HA SER A 33 -9.254 -1.459 -3.153 1.00 0.00 H new ATOM 0 HB2 SER A 33 -11.189 -0.763 -1.669 1.00 0.00 H new ATOM 0 HB3 SER A 33 -10.521 0.856 -1.609 1.00 0.00 H new ATOM 0 HG SER A 33 -12.140 0.635 -3.255 1.00 0.00 H new ATOM 143 N SER A 34 -7.790 1.404 -2.360 1.00 0.00 N ATOM 144 CA SER A 34 -6.922 2.522 -2.780 1.00 0.00 C ATOM 145 C SER A 34 -6.090 3.044 -1.599 1.00 0.00 C ATOM 146 O SER A 34 -6.494 2.905 -0.442 1.00 0.00 O ATOM 147 CB SER A 34 -7.779 3.701 -3.287 1.00 0.00 C ATOM 148 OG SER A 34 -8.484 3.381 -4.475 1.00 0.00 O ATOM 0 H SER A 34 -7.989 1.429 -1.360 1.00 0.00 H new ATOM 0 HA SER A 34 -6.269 2.146 -3.567 1.00 0.00 H new ATOM 0 HB2 SER A 34 -8.489 3.991 -2.512 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.137 4.563 -3.469 1.00 0.00 H new ATOM 0 HG SER A 34 -9.014 4.155 -4.759 1.00 0.00 H new ATOM 154 N CYS A 35 -4.979 3.745 -1.867 1.00 0.00 N ATOM 155 CA CYS A 35 -4.198 4.453 -0.834 1.00 0.00 C ATOM 156 C CYS A 35 -5.002 5.472 0.001 1.00 0.00 C ATOM 157 O CYS A 35 -4.625 5.757 1.136 1.00 0.00 O ATOM 158 CB CYS A 35 -2.978 5.145 -1.457 1.00 0.00 C ATOM 159 SG CYS A 35 -1.498 4.110 -1.578 1.00 0.00 S ATOM 0 H CYS A 35 -4.593 3.839 -2.807 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.884 3.675 -0.138 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.245 5.491 -2.456 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.739 6.029 -0.866 1.00 0.00 H new ATOM 164 N LYS A 36 -6.124 5.996 -0.512 1.00 0.00 N ATOM 165 CA LYS A 36 -7.039 6.881 0.237 1.00 0.00 C ATOM 166 C LYS A 36 -7.600 6.206 1.500 1.00 0.00 C ATOM 167 O LYS A 36 -7.677 6.828 2.558 1.00 0.00 O ATOM 168 CB LYS A 36 -8.123 7.391 -0.736 1.00 0.00 C ATOM 169 CG LYS A 36 -8.705 8.772 -0.376 1.00 0.00 C ATOM 170 CD LYS A 36 -9.856 8.789 0.641 1.00 0.00 C ATOM 171 CE LYS A 36 -11.106 8.085 0.094 1.00 0.00 C ATOM 172 NZ LYS A 36 -12.285 8.307 0.972 1.00 0.00 N ATOM 0 H LYS A 36 -6.429 5.818 -1.469 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.494 7.743 0.622 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.699 7.439 -1.739 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -8.936 6.665 -0.768 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.897 9.391 0.014 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -9.054 9.244 -1.294 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -9.536 8.300 1.561 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -10.101 9.820 0.896 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -11.323 8.454 -0.908 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -10.913 7.016 0.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -13.112 7.818 0.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -12.086 7.933 1.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -12.483 9.326 1.036 1.00 0.00 H new ATOM 186 N GLU A 37 -7.912 4.910 1.418 1.00 0.00 N ATOM 187 CA GLU A 37 -8.310 4.071 2.561 1.00 0.00 C ATOM 188 C GLU A 37 -7.115 3.723 3.471 1.00 0.00 C ATOM 189 O GLU A 37 -7.248 3.704 4.696 1.00 0.00 O ATOM 190 CB GLU A 37 -8.981 2.803 2.007 1.00 0.00 C ATOM 191 CG GLU A 37 -9.505 1.840 3.080 1.00 0.00 C ATOM 192 CD GLU A 37 -10.289 0.677 2.436 1.00 0.00 C ATOM 193 OE1 GLU A 37 -11.461 0.449 2.831 1.00 0.00 O ATOM 194 OE2 GLU A 37 -9.745 -0.015 1.539 1.00 0.00 O ATOM 0 H GLU A 37 -7.896 4.399 0.535 1.00 0.00 H new ATOM 0 HA GLU A 37 -9.010 4.623 3.189 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.811 3.097 1.365 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.265 2.273 1.379 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -8.671 1.445 3.660 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -10.149 2.378 3.775 1.00 0.00 H new ATOM 201 N ALA A 38 -5.929 3.498 2.894 1.00 0.00 N ATOM 202 CA ALA A 38 -4.701 3.249 3.651 1.00 0.00 C ATOM 203 C ALA A 38 -4.316 4.451 4.543 1.00 0.00 C ATOM 204 O ALA A 38 -4.115 4.291 5.750 1.00 0.00 O ATOM 205 CB ALA A 38 -3.591 2.884 2.658 1.00 0.00 C ATOM 0 H ALA A 38 -5.796 3.484 1.883 1.00 0.00 H new ATOM 0 HA ALA A 38 -4.858 2.418 4.339 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -2.665 2.694 3.201 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.877 1.990 2.105 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.440 3.709 1.961 1.00 0.00 H new ATOM 211 N TRP A 39 -4.301 5.672 3.992 1.00 0.00 N ATOM 212 CA TRP A 39 -4.049 6.908 4.746 1.00 0.00 C ATOM 213 C TRP A 39 -5.080 7.159 5.860 1.00 0.00 C ATOM 214 O TRP A 39 -4.703 7.631 6.934 1.00 0.00 O ATOM 215 CB TRP A 39 -3.985 8.110 3.789 1.00 0.00 C ATOM 216 CG TRP A 39 -2.719 8.278 2.995 1.00 0.00 C ATOM 217 CD1 TRP A 39 -1.459 8.214 3.485 1.00 0.00 C ATOM 218 CD2 TRP A 39 -2.571 8.612 1.579 1.00 0.00 C ATOM 219 NE1 TRP A 39 -0.548 8.475 2.479 1.00 0.00 N ATOM 220 CE2 TRP A 39 -1.180 8.726 1.280 1.00 0.00 C ATOM 221 CE3 TRP A 39 -3.474 8.854 0.522 1.00 0.00 C ATOM 222 CZ2 TRP A 39 -0.712 9.041 -0.004 1.00 0.00 C ATOM 223 CZ3 TRP A 39 -3.016 9.165 -0.774 1.00 0.00 C ATOM 224 CH2 TRP A 39 -1.637 9.257 -1.039 1.00 0.00 C ATOM 0 H TRP A 39 -4.465 5.831 2.998 1.00 0.00 H new ATOM 0 HA TRP A 39 -3.086 6.783 5.241 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -4.817 8.032 3.089 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -4.143 9.017 4.372 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.203 7.992 4.510 1.00 0.00 H new ATOM 0 HE1 TRP A 39 0.464 8.481 2.608 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -4.536 8.800 0.710 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 0.348 9.117 -0.195 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -3.728 9.334 -1.569 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -1.291 9.493 -2.035 1.00 0.00 H new ATOM 235 N ALA A 40 -6.352 6.783 5.668 1.00 0.00 N ATOM 236 CA ALA A 40 -7.383 6.848 6.714 1.00 0.00 C ATOM 237 C ALA A 40 -7.110 5.914 7.920 1.00 0.00 C ATOM 238 O ALA A 40 -7.635 6.142 9.013 1.00 0.00 O ATOM 239 CB ALA A 40 -8.750 6.563 6.079 1.00 0.00 C ATOM 0 H ALA A 40 -6.697 6.423 4.778 1.00 0.00 H new ATOM 0 HA ALA A 40 -7.366 7.854 7.133 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -9.524 6.608 6.845 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -8.957 7.308 5.310 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -8.742 5.570 5.629 1.00 0.00 H new ATOM 245 N ASN A 41 -6.252 4.901 7.745 1.00 0.00 N ATOM 246 CA ASN A 41 -5.752 3.998 8.791 1.00 0.00 C ATOM 247 C ASN A 41 -4.309 4.339 9.239 1.00 0.00 C ATOM 248 O ASN A 41 -3.726 3.618 10.051 1.00 0.00 O ATOM 249 CB ASN A 41 -5.871 2.552 8.272 1.00 0.00 C ATOM 250 CG ASN A 41 -7.317 2.097 8.183 1.00 0.00 C ATOM 251 OD1 ASN A 41 -7.885 1.576 9.134 1.00 0.00 O ATOM 252 ND2 ASN A 41 -7.972 2.283 7.059 1.00 0.00 N ATOM 0 H ASN A 41 -5.869 4.678 6.826 1.00 0.00 H new ATOM 0 HA ASN A 41 -6.359 4.121 9.688 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -5.407 2.481 7.288 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -5.320 1.883 8.933 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -8.947 1.994 6.983 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -7.505 2.717 6.262 1.00 0.00 H new ATOM 259 N GLY A 42 -3.717 5.423 8.721 1.00 0.00 N ATOM 260 CA GLY A 42 -2.345 5.853 9.022 1.00 0.00 C ATOM 261 C GLY A 42 -1.244 5.060 8.299 1.00 0.00 C ATOM 262 O GLY A 42 -0.074 5.170 8.669 1.00 0.00 O ATOM 0 H GLY A 42 -4.192 6.042 8.063 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.245 6.906 8.761 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.183 5.774 10.097 1.00 0.00 H new ATOM 266 N TYR A 43 -1.592 4.249 7.292 1.00 0.00 N ATOM 267 CA TYR A 43 -0.635 3.479 6.487 1.00 0.00 C ATOM 268 C TYR A 43 0.000 4.408 5.437 1.00 0.00 C ATOM 269 O TYR A 43 -0.654 4.828 4.480 1.00 0.00 O ATOM 270 CB TYR A 43 -1.321 2.272 5.816 1.00 0.00 C ATOM 271 CG TYR A 43 -1.632 1.046 6.670 1.00 0.00 C ATOM 272 CD1 TYR A 43 -2.068 1.155 8.009 1.00 0.00 C ATOM 273 CD2 TYR A 43 -1.546 -0.234 6.080 1.00 0.00 C ATOM 274 CE1 TYR A 43 -2.404 0.005 8.750 1.00 0.00 C ATOM 275 CE2 TYR A 43 -1.895 -1.386 6.814 1.00 0.00 C ATOM 276 CZ TYR A 43 -2.321 -1.270 8.153 1.00 0.00 C ATOM 277 OH TYR A 43 -2.661 -2.388 8.851 1.00 0.00 O ATOM 0 H TYR A 43 -2.562 4.107 7.009 1.00 0.00 H new ATOM 0 HA TYR A 43 0.146 3.085 7.137 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -2.258 2.621 5.383 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -0.689 1.949 4.989 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -2.145 2.129 8.469 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -1.210 -0.331 5.058 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -2.726 0.100 9.777 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -1.836 -2.359 6.350 1.00 0.00 H new ATOM 0 HH TYR A 43 -2.543 -3.177 8.282 1.00 0.00 H new ATOM 287 N SER A 44 1.276 4.746 5.634 1.00 0.00 N ATOM 288 CA SER A 44 2.053 5.674 4.799 1.00 0.00 C ATOM 289 C SER A 44 3.539 5.294 4.760 1.00 0.00 C ATOM 290 O SER A 44 4.019 4.558 5.628 1.00 0.00 O ATOM 291 CB SER A 44 1.902 7.107 5.328 1.00 0.00 C ATOM 292 OG SER A 44 2.330 7.215 6.679 1.00 0.00 O ATOM 0 H SER A 44 1.821 4.368 6.409 1.00 0.00 H new ATOM 0 HA SER A 44 1.662 5.611 3.784 1.00 0.00 H new ATOM 0 HB2 SER A 44 2.483 7.788 4.706 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.860 7.416 5.250 1.00 0.00 H new ATOM 0 HG SER A 44 2.222 8.140 6.983 1.00 0.00 H new ATOM 298 N ASP A 45 4.273 5.793 3.754 1.00 0.00 N ATOM 299 CA ASP A 45 5.686 5.443 3.490 1.00 0.00 C ATOM 300 C ASP A 45 5.946 3.919 3.566 1.00 0.00 C ATOM 301 O ASP A 45 6.891 3.445 4.203 1.00 0.00 O ATOM 302 CB ASP A 45 6.610 6.287 4.393 1.00 0.00 C ATOM 303 CG ASP A 45 8.114 6.090 4.109 1.00 0.00 C ATOM 304 OD1 ASP A 45 8.512 5.936 2.930 1.00 0.00 O ATOM 305 OD2 ASP A 45 8.923 6.118 5.068 1.00 0.00 O ATOM 0 H ASP A 45 3.898 6.465 3.085 1.00 0.00 H new ATOM 0 HA ASP A 45 5.925 5.698 2.458 1.00 0.00 H new ATOM 0 HB2 ASP A 45 6.362 7.341 4.266 1.00 0.00 H new ATOM 0 HB3 ASP A 45 6.411 6.036 5.435 1.00 0.00 H new ATOM 310 N ILE A 46 5.044 3.128 2.971 1.00 0.00 N ATOM 311 CA ILE A 46 5.102 1.660 2.989 1.00 0.00 C ATOM 312 C ILE A 46 6.387 1.171 2.300 1.00 0.00 C ATOM 313 O ILE A 46 6.685 1.578 1.172 1.00 0.00 O ATOM 314 CB ILE A 46 3.847 1.082 2.299 1.00 0.00 C ATOM 315 CG1 ILE A 46 2.543 1.360 3.083 1.00 0.00 C ATOM 316 CG2 ILE A 46 3.998 -0.431 2.051 1.00 0.00 C ATOM 317 CD1 ILE A 46 1.301 1.272 2.180 1.00 0.00 C ATOM 0 H ILE A 46 4.243 3.494 2.457 1.00 0.00 H new ATOM 0 HA ILE A 46 5.121 1.311 4.021 1.00 0.00 H new ATOM 0 HB ILE A 46 3.766 1.599 1.343 1.00 0.00 H new ATOM 0 HG12 ILE A 46 2.450 0.643 3.899 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.595 2.351 3.534 1.00 0.00 H new ATOM 0 HG21 ILE A 46 3.100 -0.811 1.564 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.862 -0.610 1.410 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.140 -0.943 3.003 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.407 1.474 2.770 1.00 0.00 H new ATOM 0 HD12 ILE A 46 1.381 2.007 1.379 1.00 0.00 H new ATOM 0 HD13 ILE A 46 1.234 0.273 1.750 1.00 0.00 H new ATOM 329 N HIS A 47 7.120 0.269 2.963 1.00 0.00 N ATOM 330 CA HIS A 47 8.364 -0.347 2.466 1.00 0.00 C ATOM 331 C HIS A 47 8.150 -1.821 2.082 1.00 0.00 C ATOM 332 O HIS A 47 7.095 -2.400 2.343 1.00 0.00 O ATOM 333 CB HIS A 47 9.471 -0.187 3.531 1.00 0.00 C ATOM 334 CG HIS A 47 9.902 1.235 3.826 1.00 0.00 C ATOM 335 ND1 HIS A 47 10.615 1.641 4.943 1.00 0.00 N ATOM 336 CD2 HIS A 47 9.679 2.347 3.059 1.00 0.00 C ATOM 337 CE1 HIS A 47 10.800 2.975 4.864 1.00 0.00 C ATOM 338 NE2 HIS A 47 10.230 3.425 3.728 1.00 0.00 N ATOM 0 H HIS A 47 6.858 -0.066 3.890 1.00 0.00 H new ATOM 0 HA HIS A 47 8.676 0.165 1.556 1.00 0.00 H new ATOM 0 HB2 HIS A 47 9.124 -0.641 4.459 1.00 0.00 H new ATOM 0 HB3 HIS A 47 10.345 -0.752 3.207 1.00 0.00 H new ATOM 0 HD2 HIS A 47 9.168 2.377 2.108 1.00 0.00 H new ATOM 0 HE1 HIS A 47 11.319 3.582 5.591 1.00 0.00 H new ATOM 0 HE2 HIS A 47 10.209 4.396 3.415 1.00 0.00 H new ATOM 347 N GLU A 48 9.152 -2.437 1.456 1.00 0.00 N ATOM 348 CA GLU A 48 9.121 -3.846 1.034 1.00 0.00 C ATOM 349 C GLU A 48 8.776 -4.786 2.207 1.00 0.00 C ATOM 350 O GLU A 48 9.422 -4.754 3.258 1.00 0.00 O ATOM 351 CB GLU A 48 10.476 -4.191 0.388 1.00 0.00 C ATOM 352 CG GLU A 48 10.512 -5.524 -0.378 1.00 0.00 C ATOM 353 CD GLU A 48 10.624 -6.767 0.528 1.00 0.00 C ATOM 354 OE1 GLU A 48 9.726 -7.642 0.473 1.00 0.00 O ATOM 355 OE2 GLU A 48 11.628 -6.902 1.270 1.00 0.00 O ATOM 0 H GLU A 48 10.026 -1.967 1.221 1.00 0.00 H new ATOM 0 HA GLU A 48 8.329 -3.991 0.299 1.00 0.00 H new ATOM 0 HB2 GLU A 48 10.749 -3.388 -0.297 1.00 0.00 H new ATOM 0 HB3 GLU A 48 11.237 -4.217 1.168 1.00 0.00 H new ATOM 0 HG2 GLU A 48 9.609 -5.608 -0.982 1.00 0.00 H new ATOM 0 HG3 GLU A 48 11.357 -5.512 -1.067 1.00 0.00 H new ATOM 362 N GLY A 49 7.730 -5.599 2.031 1.00 0.00 N ATOM 363 CA GLY A 49 7.226 -6.557 3.025 1.00 0.00 C ATOM 364 C GLY A 49 5.975 -6.078 3.776 1.00 0.00 C ATOM 365 O GLY A 49 5.186 -6.907 4.237 1.00 0.00 O ATOM 0 H GLY A 49 7.192 -5.610 1.165 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.999 -7.498 2.525 1.00 0.00 H new ATOM 0 HA3 GLY A 49 8.015 -6.763 3.748 1.00 0.00 H new ATOM 369 N GLU A 50 5.749 -4.764 3.871 1.00 0.00 N ATOM 370 CA GLU A 50 4.512 -4.185 4.420 1.00 0.00 C ATOM 371 C GLU A 50 3.361 -4.212 3.385 1.00 0.00 C ATOM 372 O GLU A 50 3.605 -4.172 2.171 1.00 0.00 O ATOM 373 CB GLU A 50 4.779 -2.749 4.915 1.00 0.00 C ATOM 374 CG GLU A 50 5.064 -2.636 6.416 1.00 0.00 C ATOM 375 CD GLU A 50 6.197 -3.562 6.902 1.00 0.00 C ATOM 376 OE1 GLU A 50 5.899 -4.641 7.469 1.00 0.00 O ATOM 377 OE2 GLU A 50 7.390 -3.197 6.756 1.00 0.00 O ATOM 0 H GLU A 50 6.424 -4.063 3.567 1.00 0.00 H new ATOM 0 HA GLU A 50 4.195 -4.796 5.266 1.00 0.00 H new ATOM 0 HB2 GLU A 50 5.627 -2.341 4.365 1.00 0.00 H new ATOM 0 HB3 GLU A 50 3.915 -2.129 4.675 1.00 0.00 H new ATOM 0 HG2 GLU A 50 5.324 -1.604 6.651 1.00 0.00 H new ATOM 0 HG3 GLU A 50 4.154 -2.869 6.968 1.00 0.00 H new ATOM 384 N PRO A 51 2.094 -4.268 3.837 1.00 0.00 N ATOM 385 CA PRO A 51 0.934 -4.405 2.958 1.00 0.00 C ATOM 386 C PRO A 51 0.708 -3.147 2.110 1.00 0.00 C ATOM 387 O PRO A 51 0.614 -2.036 2.631 1.00 0.00 O ATOM 388 CB PRO A 51 -0.249 -4.683 3.884 1.00 0.00 C ATOM 389 CG PRO A 51 0.161 -4.015 5.194 1.00 0.00 C ATOM 390 CD PRO A 51 1.668 -4.241 5.230 1.00 0.00 C ATOM 0 HA PRO A 51 1.075 -5.211 2.238 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -1.174 -4.262 3.491 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -0.415 -5.752 4.013 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -0.089 -2.954 5.203 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -0.337 -4.467 6.052 1.00 0.00 H new ATOM 0 HD2 PRO A 51 2.171 -3.444 5.778 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.912 -5.177 5.733 1.00 0.00 H new ATOM 398 N GLY A 52 0.608 -3.338 0.794 1.00 0.00 N ATOM 399 CA GLY A 52 0.357 -2.272 -0.183 1.00 0.00 C ATOM 400 C GLY A 52 1.582 -1.855 -0.999 1.00 0.00 C ATOM 401 O GLY A 52 1.424 -1.144 -1.985 1.00 0.00 O ATOM 0 H GLY A 52 0.701 -4.259 0.365 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.424 -2.601 -0.868 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -0.028 -1.398 0.343 1.00 0.00 H new ATOM 405 N TYR A 53 2.790 -2.325 -0.660 1.00 0.00 N ATOM 406 CA TYR A 53 4.021 -2.105 -1.437 1.00 0.00 C ATOM 407 C TYR A 53 3.902 -2.511 -2.924 1.00 0.00 C ATOM 408 O TYR A 53 4.578 -1.955 -3.797 1.00 0.00 O ATOM 409 CB TYR A 53 5.131 -2.919 -0.750 1.00 0.00 C ATOM 410 CG TYR A 53 6.435 -3.026 -1.514 1.00 0.00 C ATOM 411 CD1 TYR A 53 6.708 -4.183 -2.272 1.00 0.00 C ATOM 412 CD2 TYR A 53 7.380 -1.984 -1.451 1.00 0.00 C ATOM 413 CE1 TYR A 53 7.931 -4.306 -2.957 1.00 0.00 C ATOM 414 CE2 TYR A 53 8.616 -2.121 -2.113 1.00 0.00 C ATOM 415 CZ TYR A 53 8.894 -3.278 -2.873 1.00 0.00 C ATOM 416 OH TYR A 53 10.082 -3.413 -3.521 1.00 0.00 O ATOM 0 H TYR A 53 2.944 -2.882 0.181 1.00 0.00 H new ATOM 0 HA TYR A 53 4.238 -1.037 -1.451 1.00 0.00 H new ATOM 0 HB2 TYR A 53 5.336 -2.471 0.222 1.00 0.00 H new ATOM 0 HB3 TYR A 53 4.756 -3.926 -0.564 1.00 0.00 H new ATOM 0 HD1 TYR A 53 5.977 -4.976 -2.327 1.00 0.00 H new ATOM 0 HD2 TYR A 53 7.158 -1.084 -0.897 1.00 0.00 H new ATOM 0 HE1 TYR A 53 8.133 -5.188 -3.547 1.00 0.00 H new ATOM 0 HE2 TYR A 53 9.355 -1.337 -2.039 1.00 0.00 H new ATOM 0 HH TYR A 53 10.633 -2.618 -3.363 1.00 0.00 H new ATOM 426 N SER A 54 3.055 -3.503 -3.211 1.00 0.00 N ATOM 427 CA SER A 54 2.936 -4.136 -4.529 1.00 0.00 C ATOM 428 C SER A 54 2.223 -3.259 -5.571 1.00 0.00 C ATOM 429 O SER A 54 1.476 -2.332 -5.242 1.00 0.00 O ATOM 430 CB SER A 54 2.208 -5.475 -4.385 1.00 0.00 C ATOM 431 OG SER A 54 2.580 -6.334 -5.450 1.00 0.00 O ATOM 0 H SER A 54 2.418 -3.898 -2.519 1.00 0.00 H new ATOM 0 HA SER A 54 3.950 -4.286 -4.901 1.00 0.00 H new ATOM 0 HB2 SER A 54 2.457 -5.935 -3.429 1.00 0.00 H new ATOM 0 HB3 SER A 54 1.130 -5.317 -4.391 1.00 0.00 H new ATOM 0 HG SER A 54 2.115 -7.192 -5.356 1.00 0.00 H new ATOM 437 N ALA A 55 2.396 -3.601 -6.851 1.00 0.00 N ATOM 438 CA ALA A 55 1.751 -2.937 -7.991 1.00 0.00 C ATOM 439 C ALA A 55 0.203 -2.943 -7.932 1.00 0.00 C ATOM 440 O ALA A 55 -0.445 -2.088 -8.541 1.00 0.00 O ATOM 441 CB ALA A 55 2.265 -3.599 -9.276 1.00 0.00 C ATOM 0 H ALA A 55 3.006 -4.369 -7.132 1.00 0.00 H new ATOM 0 HA ALA A 55 2.019 -1.881 -7.963 1.00 0.00 H new ATOM 0 HB1 ALA A 55 1.801 -3.124 -10.141 1.00 0.00 H new ATOM 0 HB2 ALA A 55 3.347 -3.485 -9.336 1.00 0.00 H new ATOM 0 HB3 ALA A 55 2.012 -4.659 -9.265 1.00 0.00 H new ATOM 447 N LYS A 56 -0.394 -3.871 -7.164 1.00 0.00 N ATOM 448 CA LYS A 56 -1.838 -3.930 -6.852 1.00 0.00 C ATOM 449 C LYS A 56 -2.392 -2.681 -6.142 1.00 0.00 C ATOM 450 O LYS A 56 -3.597 -2.439 -6.205 1.00 0.00 O ATOM 451 CB LYS A 56 -2.142 -5.210 -6.045 1.00 0.00 C ATOM 452 CG LYS A 56 -1.674 -5.129 -4.579 1.00 0.00 C ATOM 453 CD LYS A 56 -1.346 -6.495 -3.951 1.00 0.00 C ATOM 454 CE LYS A 56 -2.565 -7.399 -3.724 1.00 0.00 C ATOM 455 NZ LYS A 56 -3.418 -6.922 -2.602 1.00 0.00 N ATOM 0 H LYS A 56 0.131 -4.628 -6.727 1.00 0.00 H new ATOM 0 HA LYS A 56 -2.358 -3.957 -7.809 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -3.215 -5.399 -6.067 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -1.659 -6.059 -6.528 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -0.790 -4.494 -4.525 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -2.451 -4.645 -3.987 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -0.638 -7.016 -4.595 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -0.848 -6.331 -2.996 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -3.159 -7.441 -4.637 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -2.228 -8.415 -3.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -4.402 -7.219 -2.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -3.075 -7.329 -1.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -3.374 -5.884 -2.549 1.00 0.00 H new ATOM 469 N LEU A 57 -1.527 -1.895 -5.491 1.00 0.00 N ATOM 470 CA LEU A 57 -1.868 -0.651 -4.791 1.00 0.00 C ATOM 471 C LEU A 57 -1.152 0.545 -5.423 1.00 0.00 C ATOM 472 O LEU A 57 -1.779 1.555 -5.742 1.00 0.00 O ATOM 473 CB LEU A 57 -1.439 -0.775 -3.311 1.00 0.00 C ATOM 474 CG LEU A 57 -2.540 -0.987 -2.267 1.00 0.00 C ATOM 475 CD1 LEU A 57 -3.638 0.075 -2.373 1.00 0.00 C ATOM 476 CD2 LEU A 57 -3.130 -2.391 -2.373 1.00 0.00 C ATOM 0 H LEU A 57 -0.533 -2.116 -5.435 1.00 0.00 H new ATOM 0 HA LEU A 57 -2.943 -0.490 -4.865 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -0.738 -1.606 -3.233 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -0.892 0.129 -3.043 1.00 0.00 H new ATOM 0 HG LEU A 57 -2.079 -0.882 -1.285 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.399 -0.112 -1.615 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.205 1.063 -2.217 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -4.093 0.031 -3.363 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -3.909 -2.516 -1.621 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.558 -2.532 -3.366 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.345 -3.129 -2.208 1.00 0.00 H new ATOM 488 N ASP A 58 0.164 0.433 -5.607 1.00 0.00 N ATOM 489 CA ASP A 58 1.005 1.519 -6.100 1.00 0.00 C ATOM 490 C ASP A 58 1.023 1.540 -7.636 1.00 0.00 C ATOM 491 O ASP A 58 1.791 0.806 -8.260 1.00 0.00 O ATOM 492 CB ASP A 58 2.408 1.375 -5.492 1.00 0.00 C ATOM 493 CG ASP A 58 3.240 2.640 -5.675 1.00 0.00 C ATOM 494 OD1 ASP A 58 2.759 3.767 -5.425 1.00 0.00 O ATOM 495 OD2 ASP A 58 4.441 2.593 -6.004 1.00 0.00 O ATOM 0 H ASP A 58 0.680 -0.426 -5.415 1.00 0.00 H new ATOM 0 HA ASP A 58 0.598 2.481 -5.789 1.00 0.00 H new ATOM 0 HB2 ASP A 58 2.322 1.148 -4.429 1.00 0.00 H new ATOM 0 HB3 ASP A 58 2.921 0.533 -5.957 1.00 0.00 H new ATOM 500 N ARG A 59 0.165 2.366 -8.253 1.00 0.00 N ATOM 501 CA ARG A 59 -0.022 2.438 -9.722 1.00 0.00 C ATOM 502 C ARG A 59 1.293 2.663 -10.473 1.00 0.00 C ATOM 503 O ARG A 59 1.574 2.010 -11.478 1.00 0.00 O ATOM 504 CB ARG A 59 -1.005 3.566 -10.099 1.00 0.00 C ATOM 505 CG ARG A 59 -2.279 3.660 -9.249 1.00 0.00 C ATOM 506 CD ARG A 59 -3.117 2.370 -9.181 1.00 0.00 C ATOM 507 NE ARG A 59 -3.453 1.828 -10.516 1.00 0.00 N ATOM 508 CZ ARG A 59 -4.352 2.281 -11.373 1.00 0.00 C ATOM 509 NH1 ARG A 59 -5.101 3.318 -11.124 1.00 0.00 N ATOM 510 NH2 ARG A 59 -4.514 1.690 -12.523 1.00 0.00 N ATOM 0 H ARG A 59 -0.432 3.017 -7.742 1.00 0.00 H new ATOM 0 HA ARG A 59 -0.428 1.471 -10.020 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -0.477 4.518 -10.034 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -1.296 3.434 -11.141 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -2.000 3.947 -8.235 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -2.904 4.460 -9.646 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -2.568 1.616 -8.616 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -4.038 2.570 -8.634 1.00 0.00 H new ATOM 0 HE ARG A 59 -2.927 1.005 -10.811 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -5.006 3.815 -10.238 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -5.782 3.633 -11.815 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -3.947 0.877 -12.763 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -5.208 2.041 -13.183 1.00 0.00 H new ATOM 524 N ASP A 60 2.101 3.577 -9.943 1.00 0.00 N ATOM 525 CA ASP A 60 3.444 3.914 -10.447 1.00 0.00 C ATOM 526 C ASP A 60 4.538 2.860 -10.139 1.00 0.00 C ATOM 527 O ASP A 60 5.617 2.910 -10.734 1.00 0.00 O ATOM 528 CB ASP A 60 3.842 5.308 -9.927 1.00 0.00 C ATOM 529 CG ASP A 60 3.920 5.397 -8.396 1.00 0.00 C ATOM 530 OD1 ASP A 60 3.050 6.000 -7.735 1.00 0.00 O ATOM 531 OD2 ASP A 60 4.862 4.857 -7.775 1.00 0.00 O ATOM 0 H ASP A 60 1.838 4.125 -9.124 1.00 0.00 H new ATOM 0 HA ASP A 60 3.379 3.918 -11.535 1.00 0.00 H new ATOM 0 HB2 ASP A 60 4.810 5.580 -10.348 1.00 0.00 H new ATOM 0 HB3 ASP A 60 3.120 6.040 -10.288 1.00 0.00 H new ATOM 536 N HIS A 61 4.258 1.906 -9.236 1.00 0.00 N ATOM 537 CA HIS A 61 5.143 0.859 -8.688 1.00 0.00 C ATOM 538 C HIS A 61 6.636 1.240 -8.578 1.00 0.00 C ATOM 539 O HIS A 61 7.526 0.509 -9.017 1.00 0.00 O ATOM 540 CB HIS A 61 4.867 -0.484 -9.389 1.00 0.00 C ATOM 541 CG HIS A 61 5.457 -1.679 -8.671 1.00 0.00 C ATOM 542 ND1 HIS A 61 5.371 -1.967 -7.315 1.00 0.00 N ATOM 543 CD2 HIS A 61 6.205 -2.664 -9.255 1.00 0.00 C ATOM 544 CE1 HIS A 61 6.065 -3.101 -7.085 1.00 0.00 C ATOM 545 NE2 HIS A 61 6.573 -3.546 -8.253 1.00 0.00 N ATOM 0 H HIS A 61 3.323 1.840 -8.833 1.00 0.00 H new ATOM 0 HA HIS A 61 4.881 0.743 -7.636 1.00 0.00 H new ATOM 0 HB2 HIS A 61 3.790 -0.622 -9.480 1.00 0.00 H new ATOM 0 HB3 HIS A 61 5.269 -0.445 -10.401 1.00 0.00 H new ATOM 0 HD2 HIS A 61 6.461 -2.740 -10.302 1.00 0.00 H new ATOM 0 HE1 HIS A 61 6.193 -3.575 -6.123 1.00 0.00 H new ATOM 0 HE2 HIS A 61 7.133 -4.389 -8.377 1.00 0.00 H new ATOM 554 N ASP A 62 6.915 2.391 -7.965 1.00 0.00 N ATOM 555 CA ASP A 62 8.275 2.895 -7.686 1.00 0.00 C ATOM 556 C ASP A 62 8.936 2.290 -6.425 1.00 0.00 C ATOM 557 O ASP A 62 10.034 2.703 -6.041 1.00 0.00 O ATOM 558 CB ASP A 62 8.265 4.435 -7.633 1.00 0.00 C ATOM 559 CG ASP A 62 7.492 5.052 -6.458 1.00 0.00 C ATOM 560 OD1 ASP A 62 7.335 6.290 -6.403 1.00 0.00 O ATOM 561 OD2 ASP A 62 6.888 4.334 -5.626 1.00 0.00 O ATOM 0 H ASP A 62 6.185 3.022 -7.636 1.00 0.00 H new ATOM 0 HA ASP A 62 8.901 2.561 -8.513 1.00 0.00 H new ATOM 0 HB2 ASP A 62 9.296 4.786 -7.591 1.00 0.00 H new ATOM 0 HB3 ASP A 62 7.838 4.810 -8.563 1.00 0.00 H new ATOM 566 N GLY A 63 8.283 1.326 -5.765 1.00 0.00 N ATOM 567 CA GLY A 63 8.774 0.682 -4.540 1.00 0.00 C ATOM 568 C GLY A 63 8.415 1.429 -3.247 1.00 0.00 C ATOM 569 O GLY A 63 8.949 1.105 -2.187 1.00 0.00 O ATOM 0 H GLY A 63 7.381 0.964 -6.073 1.00 0.00 H new ATOM 0 HA2 GLY A 63 8.368 -0.328 -4.487 1.00 0.00 H new ATOM 0 HA3 GLY A 63 9.858 0.587 -4.602 1.00 0.00 H new ATOM 573 N VAL A 64 7.511 2.411 -3.315 1.00 0.00 N ATOM 574 CA VAL A 64 6.949 3.111 -2.149 1.00 0.00 C ATOM 575 C VAL A 64 5.455 3.288 -2.363 1.00 0.00 C ATOM 576 O VAL A 64 5.041 3.856 -3.380 1.00 0.00 O ATOM 577 CB VAL A 64 7.579 4.502 -1.917 1.00 0.00 C ATOM 578 CG1 VAL A 64 7.223 5.009 -0.512 1.00 0.00 C ATOM 579 CG2 VAL A 64 9.101 4.502 -2.050 1.00 0.00 C ATOM 0 H VAL A 64 7.139 2.751 -4.202 1.00 0.00 H new ATOM 0 HA VAL A 64 7.166 2.504 -1.270 1.00 0.00 H new ATOM 0 HB VAL A 64 7.172 5.153 -2.691 1.00 0.00 H new ATOM 0 HG11 VAL A 64 7.671 5.990 -0.355 1.00 0.00 H new ATOM 0 HG12 VAL A 64 6.140 5.085 -0.416 1.00 0.00 H new ATOM 0 HG13 VAL A 64 7.606 4.312 0.234 1.00 0.00 H new ATOM 0 HG21 VAL A 64 9.481 5.508 -1.876 1.00 0.00 H new ATOM 0 HG22 VAL A 64 9.530 3.820 -1.316 1.00 0.00 H new ATOM 0 HG23 VAL A 64 9.379 4.178 -3.053 1.00 0.00 H new ATOM 589 N ALA A 65 4.648 2.840 -1.404 1.00 0.00 N ATOM 590 CA ALA A 65 3.197 2.968 -1.468 1.00 0.00 C ATOM 591 C ALA A 65 2.667 3.942 -0.405 1.00 0.00 C ATOM 592 O ALA A 65 3.179 4.016 0.719 1.00 0.00 O ATOM 593 CB ALA A 65 2.562 1.572 -1.400 1.00 0.00 C ATOM 0 H ALA A 65 4.984 2.377 -0.559 1.00 0.00 H new ATOM 0 HA ALA A 65 2.908 3.411 -2.421 1.00 0.00 H new ATOM 0 HB1 ALA A 65 1.477 1.663 -1.448 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.913 0.971 -2.239 1.00 0.00 H new ATOM 0 HB3 ALA A 65 2.845 1.089 -0.465 1.00 0.00 H new ATOM 599 N CYS A 66 1.629 4.686 -0.792 1.00 0.00 N ATOM 600 CA CYS A 66 1.011 5.769 -0.025 1.00 0.00 C ATOM 601 C CYS A 66 2.058 6.737 0.584 1.00 0.00 C ATOM 602 O CYS A 66 2.011 7.106 1.761 1.00 0.00 O ATOM 603 CB CYS A 66 -0.014 5.175 0.955 1.00 0.00 C ATOM 604 SG CYS A 66 -0.972 3.736 0.366 1.00 0.00 S ATOM 0 H CYS A 66 1.174 4.542 -1.694 1.00 0.00 H new ATOM 0 HA CYS A 66 0.447 6.426 -0.688 1.00 0.00 H new ATOM 0 HB2 CYS A 66 0.513 4.884 1.864 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -0.716 5.961 1.231 1.00 0.00 H new ATOM 609 N GLU A 67 3.061 7.089 -0.231 1.00 0.00 N ATOM 610 CA GLU A 67 4.175 7.987 0.100 1.00 0.00 C ATOM 611 C GLU A 67 3.716 9.345 0.673 1.00 0.00 C ATOM 612 O GLU A 67 2.729 9.927 0.216 1.00 0.00 O ATOM 613 CB GLU A 67 5.113 8.179 -1.115 1.00 0.00 C ATOM 614 CG GLU A 67 4.449 8.480 -2.476 1.00 0.00 C ATOM 615 CD GLU A 67 4.199 7.212 -3.322 1.00 0.00 C ATOM 616 OE1 GLU A 67 4.829 7.013 -4.386 1.00 0.00 O ATOM 617 OE2 GLU A 67 3.370 6.347 -2.967 1.00 0.00 O ATOM 0 H GLU A 67 3.120 6.738 -1.187 1.00 0.00 H new ATOM 0 HA GLU A 67 4.735 7.498 0.897 1.00 0.00 H new ATOM 0 HB2 GLU A 67 5.800 8.994 -0.886 1.00 0.00 H new ATOM 0 HB3 GLU A 67 5.714 7.276 -1.224 1.00 0.00 H new ATOM 0 HG2 GLU A 67 3.500 8.989 -2.306 1.00 0.00 H new ATOM 0 HG3 GLU A 67 5.082 9.166 -3.039 1.00 0.00 H new ATOM 624 N LEU A 68 4.441 9.852 1.680 1.00 0.00 N ATOM 625 CA LEU A 68 4.014 11.011 2.485 1.00 0.00 C ATOM 626 C LEU A 68 5.168 11.953 2.875 1.00 0.00 C ATOM 627 O LEU A 68 4.936 13.137 3.125 1.00 0.00 O ATOM 628 CB LEU A 68 3.261 10.465 3.717 1.00 0.00 C ATOM 629 CG LEU A 68 2.339 11.477 4.421 1.00 0.00 C ATOM 630 CD1 LEU A 68 1.069 11.768 3.617 1.00 0.00 C ATOM 631 CD2 LEU A 68 1.914 10.948 5.792 1.00 0.00 C ATOM 0 H LEU A 68 5.344 9.470 1.962 1.00 0.00 H new ATOM 0 HA LEU A 68 3.358 11.640 1.883 1.00 0.00 H new ATOM 0 HB2 LEU A 68 2.664 9.607 3.408 1.00 0.00 H new ATOM 0 HB3 LEU A 68 3.992 10.101 4.438 1.00 0.00 H new ATOM 0 HG LEU A 68 2.915 12.397 4.519 1.00 0.00 H new ATOM 0 HD11 LEU A 68 0.453 12.487 4.157 1.00 0.00 H new ATOM 0 HD12 LEU A 68 1.340 12.180 2.645 1.00 0.00 H new ATOM 0 HD13 LEU A 68 0.508 10.844 3.476 1.00 0.00 H new ATOM 0 HD21 LEU A 68 1.263 11.675 6.277 1.00 0.00 H new ATOM 0 HD22 LEU A 68 1.379 10.007 5.669 1.00 0.00 H new ATOM 0 HD23 LEU A 68 2.798 10.785 6.409 1.00 0.00 H new ATOM 643 N LYS A 69 6.418 11.468 2.868 1.00 0.00 N ATOM 644 CA LYS A 69 7.616 12.305 2.931 1.00 0.00 C ATOM 645 C LYS A 69 7.718 13.191 1.677 1.00 0.00 C ATOM 646 O LYS A 69 7.710 12.679 0.554 1.00 0.00 O ATOM 647 CB LYS A 69 8.846 11.388 3.087 1.00 0.00 C ATOM 648 CG LYS A 69 10.132 12.176 3.380 1.00 0.00 C ATOM 649 CD LYS A 69 10.179 12.678 4.831 1.00 0.00 C ATOM 650 CE LYS A 69 11.129 13.880 4.943 1.00 0.00 C ATOM 651 NZ LYS A 69 11.340 14.292 6.358 1.00 0.00 N ATOM 0 H LYS A 69 6.624 10.470 2.818 1.00 0.00 H new ATOM 0 HA LYS A 69 7.565 12.975 3.789 1.00 0.00 H new ATOM 0 HB2 LYS A 69 8.666 10.678 3.895 1.00 0.00 H new ATOM 0 HB3 LYS A 69 8.980 10.806 2.175 1.00 0.00 H new ATOM 0 HG2 LYS A 69 10.998 11.542 3.187 1.00 0.00 H new ATOM 0 HG3 LYS A 69 10.200 13.025 2.700 1.00 0.00 H new ATOM 0 HD2 LYS A 69 9.179 12.963 5.158 1.00 0.00 H new ATOM 0 HD3 LYS A 69 10.514 11.877 5.490 1.00 0.00 H new ATOM 0 HE2 LYS A 69 12.088 13.627 4.492 1.00 0.00 H new ATOM 0 HE3 LYS A 69 10.722 14.718 4.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 11.987 15.106 6.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 10.428 14.558 6.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 11.753 13.501 6.892 1.00 0.00 H new ATOM 665 N ASN A 70 7.833 14.506 1.886 1.00 0.00 N ATOM 666 CA ASN A 70 7.962 15.547 0.850 1.00 0.00 C ATOM 667 C ASN A 70 9.076 16.557 1.195 1.00 0.00 C ATOM 668 O ASN A 70 8.991 17.212 2.261 1.00 0.00 O ATOM 669 CB ASN A 70 6.596 16.249 0.664 1.00 0.00 C ATOM 670 CG ASN A 70 5.520 15.390 0.010 1.00 0.00 C ATOM 671 OD1 ASN A 70 5.720 14.763 -1.021 1.00 0.00 O ATOM 672 ND2 ASN A 70 4.331 15.356 0.569 1.00 0.00 N ATOM 673 OXT ASN A 70 10.031 16.679 0.396 1.00 0.00 O ATOM 0 H ASN A 70 7.839 14.898 2.828 1.00 0.00 H new ATOM 0 HA ASN A 70 8.252 15.078 -0.090 1.00 0.00 H new ATOM 0 HB2 ASN A 70 6.236 16.577 1.639 1.00 0.00 H new ATOM 0 HB3 ASN A 70 6.743 17.145 0.060 1.00 0.00 H new ATOM 0 HD21 ASN A 70 3.583 14.809 0.143 1.00 0.00 H new ATOM 0 HD22 ASN A 70 4.157 15.876 1.429 1.00 0.00 H new TER 680 ASN A 70 HETATM 681 CA CA A 101 4.702 5.028 -5.469 1.00 0.00 CA