USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=9 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) USER MOD Single : A 31 HIS : no HE2:sc= 0.124 K(o=0.12,f=-0.91) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0.0892 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= 0.813 K(o=0.81,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= -0.0242 X(o=-0.024,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= -0.401 X(o=-0.4,f=-0.41) USER MOD Single : A 69 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.145) USER MOD Single : A 70 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 24 1.941 -9.445 15.824 1.00 0.00 N ATOM 2 CA GLY A 24 2.752 -9.360 14.590 1.00 0.00 C ATOM 3 C GLY A 24 1.878 -9.077 13.379 1.00 0.00 C ATOM 4 O GLY A 24 1.090 -9.932 12.973 1.00 0.00 O ATOM 0 HA2 GLY A 24 3.499 -8.573 14.695 1.00 0.00 H new ATOM 0 HA3 GLY A 24 3.293 -10.295 14.442 1.00 0.00 H new ATOM 10 N ALA A 25 2.000 -7.882 12.793 1.00 0.00 N ATOM 11 CA ALA A 25 1.221 -7.414 11.636 1.00 0.00 C ATOM 12 C ALA A 25 1.720 -7.986 10.283 1.00 0.00 C ATOM 13 O ALA A 25 2.097 -7.238 9.375 1.00 0.00 O ATOM 14 CB ALA A 25 1.200 -5.877 11.671 1.00 0.00 C ATOM 0 H ALA A 25 2.669 -7.186 13.122 1.00 0.00 H new ATOM 0 HA ALA A 25 0.202 -7.794 11.713 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.628 -5.502 10.823 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.737 -5.540 12.599 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.220 -5.498 11.617 1.00 0.00 H new ATOM 20 N SER A 26 1.769 -9.316 10.149 1.00 0.00 N ATOM 21 CA SER A 26 2.078 -9.998 8.880 1.00 0.00 C ATOM 22 C SER A 26 1.062 -9.670 7.769 1.00 0.00 C ATOM 23 O SER A 26 -0.105 -9.361 8.030 1.00 0.00 O ATOM 24 CB SER A 26 2.167 -11.517 9.093 1.00 0.00 C ATOM 25 OG SER A 26 0.968 -12.042 9.643 1.00 0.00 O ATOM 0 H SER A 26 1.594 -9.958 10.922 1.00 0.00 H new ATOM 0 HA SER A 26 3.046 -9.624 8.547 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.375 -12.006 8.141 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.001 -11.743 9.757 1.00 0.00 H new ATOM 0 HG SER A 26 1.060 -13.010 9.763 1.00 0.00 H new ATOM 31 N GLU A 27 1.499 -9.739 6.509 1.00 0.00 N ATOM 32 CA GLU A 27 0.614 -9.619 5.342 1.00 0.00 C ATOM 33 C GLU A 27 -0.268 -10.877 5.172 1.00 0.00 C ATOM 34 O GLU A 27 0.229 -12.005 5.173 1.00 0.00 O ATOM 35 CB GLU A 27 1.432 -9.289 4.075 1.00 0.00 C ATOM 36 CG GLU A 27 2.513 -10.320 3.691 1.00 0.00 C ATOM 37 CD GLU A 27 3.383 -9.883 2.492 1.00 0.00 C ATOM 38 OE1 GLU A 27 2.909 -9.124 1.611 1.00 0.00 O ATOM 39 OE2 GLU A 27 4.545 -10.349 2.393 1.00 0.00 O ATOM 0 H GLU A 27 2.480 -9.880 6.266 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.071 -8.788 5.509 1.00 0.00 H new ATOM 0 HB2 GLU A 27 0.743 -9.183 3.237 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.913 -8.321 4.217 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.158 -10.497 4.552 1.00 0.00 H new ATOM 0 HG3 GLU A 27 2.031 -11.268 3.454 1.00 0.00 H new ATOM 46 N GLU A 28 -1.585 -10.691 5.024 1.00 0.00 N ATOM 47 CA GLU A 28 -2.582 -11.777 4.927 1.00 0.00 C ATOM 48 C GLU A 28 -3.625 -11.487 3.830 1.00 0.00 C ATOM 49 O GLU A 28 -4.816 -11.312 4.097 1.00 0.00 O ATOM 50 CB GLU A 28 -3.240 -12.072 6.293 1.00 0.00 C ATOM 51 CG GLU A 28 -2.259 -12.585 7.357 1.00 0.00 C ATOM 52 CD GLU A 28 -3.003 -13.248 8.532 1.00 0.00 C ATOM 53 OE1 GLU A 28 -2.878 -14.485 8.715 1.00 0.00 O ATOM 54 OE2 GLU A 28 -3.726 -12.547 9.284 1.00 0.00 O ATOM 0 H GLU A 28 -2.002 -9.762 4.966 1.00 0.00 H new ATOM 0 HA GLU A 28 -2.053 -12.683 4.632 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -3.716 -11.163 6.660 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -4.029 -12.811 6.153 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -1.573 -13.303 6.907 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -1.655 -11.757 7.727 1.00 0.00 H new ATOM 61 N ASN A 29 -3.162 -11.417 2.574 1.00 0.00 N ATOM 62 CA ASN A 29 -3.983 -11.213 1.362 1.00 0.00 C ATOM 63 C ASN A 29 -4.806 -9.898 1.366 1.00 0.00 C ATOM 64 O ASN A 29 -5.878 -9.797 0.753 1.00 0.00 O ATOM 65 CB ASN A 29 -4.830 -12.477 1.092 1.00 0.00 C ATOM 66 CG ASN A 29 -4.016 -13.761 1.123 1.00 0.00 C ATOM 67 OD1 ASN A 29 -3.219 -14.045 0.238 1.00 0.00 O ATOM 68 ND2 ASN A 29 -4.173 -14.573 2.147 1.00 0.00 N ATOM 0 H ASN A 29 -2.168 -11.504 2.361 1.00 0.00 H new ATOM 0 HA ASN A 29 -3.304 -11.072 0.521 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -5.624 -12.540 1.836 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.311 -12.383 0.119 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -3.632 -15.436 2.201 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.836 -14.339 2.886 1.00 0.00 H new ATOM 75 N ILE A 30 -4.313 -8.884 2.084 1.00 0.00 N ATOM 76 CA ILE A 30 -4.927 -7.552 2.201 1.00 0.00 C ATOM 77 C ILE A 30 -5.035 -6.884 0.821 1.00 0.00 C ATOM 78 O ILE A 30 -4.108 -6.929 0.007 1.00 0.00 O ATOM 79 CB ILE A 30 -4.139 -6.693 3.218 1.00 0.00 C ATOM 80 CG1 ILE A 30 -4.311 -7.270 4.645 1.00 0.00 C ATOM 81 CG2 ILE A 30 -4.595 -5.219 3.196 1.00 0.00 C ATOM 82 CD1 ILE A 30 -3.325 -6.723 5.683 1.00 0.00 C ATOM 0 H ILE A 30 -3.448 -8.968 2.618 1.00 0.00 H new ATOM 0 HA ILE A 30 -5.944 -7.652 2.581 1.00 0.00 H new ATOM 0 HB ILE A 30 -3.088 -6.724 2.931 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -5.326 -7.064 4.985 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -4.204 -8.354 4.599 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -4.018 -4.649 3.924 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -4.436 -4.804 2.201 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -5.654 -5.162 3.448 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -3.522 -7.184 6.651 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -2.306 -6.952 5.373 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -3.445 -5.643 5.765 1.00 0.00 H new ATOM 94 N HIS A 31 -6.183 -6.246 0.579 1.00 0.00 N ATOM 95 CA HIS A 31 -6.553 -5.599 -0.682 1.00 0.00 C ATOM 96 C HIS A 31 -7.296 -4.282 -0.398 1.00 0.00 C ATOM 97 O HIS A 31 -8.443 -4.285 0.051 1.00 0.00 O ATOM 98 CB HIS A 31 -7.362 -6.593 -1.548 1.00 0.00 C ATOM 99 CG HIS A 31 -8.560 -7.214 -0.861 1.00 0.00 C ATOM 100 ND1 HIS A 31 -8.547 -8.327 -0.032 1.00 0.00 N ATOM 101 CD2 HIS A 31 -9.848 -6.754 -0.920 1.00 0.00 C ATOM 102 CE1 HIS A 31 -9.805 -8.519 0.420 1.00 0.00 C ATOM 103 NE2 HIS A 31 -10.611 -7.575 -0.109 1.00 0.00 N ATOM 0 H HIS A 31 -6.912 -6.163 1.288 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.665 -5.330 -1.254 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -7.704 -6.075 -2.444 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.696 -7.391 -1.876 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -7.733 -8.898 0.195 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -10.202 -5.909 -1.492 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -10.116 -9.302 1.096 1.00 0.00 H new ATOM 112 N PHE A 32 -6.630 -3.150 -0.627 1.00 0.00 N ATOM 113 CA PHE A 32 -7.217 -1.811 -0.478 1.00 0.00 C ATOM 114 C PHE A 32 -7.712 -1.287 -1.833 1.00 0.00 C ATOM 115 O PHE A 32 -6.994 -1.348 -2.835 1.00 0.00 O ATOM 116 CB PHE A 32 -6.180 -0.844 0.111 1.00 0.00 C ATOM 117 CG PHE A 32 -5.820 -1.087 1.563 1.00 0.00 C ATOM 118 CD1 PHE A 32 -4.574 -1.647 1.914 1.00 0.00 C ATOM 119 CD2 PHE A 32 -6.732 -0.727 2.573 1.00 0.00 C ATOM 120 CE1 PHE A 32 -4.251 -1.853 3.267 1.00 0.00 C ATOM 121 CE2 PHE A 32 -6.408 -0.932 3.925 1.00 0.00 C ATOM 122 CZ PHE A 32 -5.169 -1.497 4.272 1.00 0.00 C ATOM 0 H PHE A 32 -5.655 -3.133 -0.925 1.00 0.00 H new ATOM 0 HA PHE A 32 -8.067 -1.879 0.201 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -5.271 -0.904 -0.487 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -6.559 0.173 0.013 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -3.868 -1.918 1.143 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -7.684 -0.292 2.308 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -3.298 -2.285 3.535 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -7.111 -0.655 4.697 1.00 0.00 H new ATOM 0 HZ PHE A 32 -4.921 -1.658 5.311 1.00 0.00 H new ATOM 132 N SER A 33 -8.925 -0.730 -1.857 1.00 0.00 N ATOM 133 CA SER A 33 -9.521 -0.097 -3.047 1.00 0.00 C ATOM 134 C SER A 33 -8.736 1.135 -3.531 1.00 0.00 C ATOM 135 O SER A 33 -8.726 1.434 -4.727 1.00 0.00 O ATOM 136 CB SER A 33 -10.966 0.326 -2.742 1.00 0.00 C ATOM 137 OG SER A 33 -11.726 -0.759 -2.229 1.00 0.00 O ATOM 0 H SER A 33 -9.534 -0.703 -1.040 1.00 0.00 H new ATOM 0 HA SER A 33 -9.491 -0.841 -3.843 1.00 0.00 H new ATOM 0 HB2 SER A 33 -10.963 1.143 -2.021 1.00 0.00 H new ATOM 0 HB3 SER A 33 -11.436 0.704 -3.650 1.00 0.00 H new ATOM 0 HG SER A 33 -12.640 -0.459 -2.043 1.00 0.00 H new ATOM 143 N SER A 34 -8.071 1.844 -2.609 1.00 0.00 N ATOM 144 CA SER A 34 -7.204 3.004 -2.861 1.00 0.00 C ATOM 145 C SER A 34 -6.327 3.306 -1.636 1.00 0.00 C ATOM 146 O SER A 34 -6.734 3.055 -0.497 1.00 0.00 O ATOM 147 CB SER A 34 -8.080 4.228 -3.172 1.00 0.00 C ATOM 148 OG SER A 34 -7.298 5.405 -3.312 1.00 0.00 O ATOM 0 H SER A 34 -8.126 1.613 -1.617 1.00 0.00 H new ATOM 0 HA SER A 34 -6.554 2.779 -3.707 1.00 0.00 H new ATOM 0 HB2 SER A 34 -8.641 4.051 -4.090 1.00 0.00 H new ATOM 0 HB3 SER A 34 -8.809 4.367 -2.374 1.00 0.00 H new ATOM 0 HG SER A 34 -7.884 6.165 -3.511 1.00 0.00 H new ATOM 154 N CYS A 35 -5.159 3.925 -1.846 1.00 0.00 N ATOM 155 CA CYS A 35 -4.344 4.517 -0.776 1.00 0.00 C ATOM 156 C CYS A 35 -5.096 5.526 0.114 1.00 0.00 C ATOM 157 O CYS A 35 -4.702 5.717 1.265 1.00 0.00 O ATOM 158 CB CYS A 35 -3.092 5.182 -1.365 1.00 0.00 C ATOM 159 SG CYS A 35 -1.695 4.066 -1.637 1.00 0.00 S ATOM 0 H CYS A 35 -4.748 4.031 -2.774 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.069 3.685 -0.127 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.358 5.647 -2.315 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.774 5.982 -0.696 1.00 0.00 H new ATOM 164 N LYS A 36 -6.190 6.143 -0.360 1.00 0.00 N ATOM 165 CA LYS A 36 -7.036 7.029 0.465 1.00 0.00 C ATOM 166 C LYS A 36 -7.606 6.299 1.691 1.00 0.00 C ATOM 167 O LYS A 36 -7.583 6.831 2.799 1.00 0.00 O ATOM 168 CB LYS A 36 -8.119 7.673 -0.428 1.00 0.00 C ATOM 169 CG LYS A 36 -8.672 9.002 0.124 1.00 0.00 C ATOM 170 CD LYS A 36 -9.837 8.884 1.124 1.00 0.00 C ATOM 171 CE LYS A 36 -11.173 8.484 0.478 1.00 0.00 C ATOM 172 NZ LYS A 36 -11.786 9.606 -0.285 1.00 0.00 N ATOM 0 H LYS A 36 -6.515 6.044 -1.322 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.426 7.832 0.879 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.702 7.848 -1.420 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -8.943 6.970 -0.548 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.856 9.539 0.608 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -9.001 9.613 -0.717 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -9.577 8.147 1.884 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -9.963 9.839 1.635 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -11.013 7.637 -0.190 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -11.865 8.153 1.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -12.685 9.291 -0.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -11.964 10.406 0.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -11.138 9.906 -1.041 1.00 0.00 H new ATOM 186 N GLU A 37 -8.046 5.051 1.513 1.00 0.00 N ATOM 187 CA GLU A 37 -8.526 4.187 2.602 1.00 0.00 C ATOM 188 C GLU A 37 -7.374 3.687 3.495 1.00 0.00 C ATOM 189 O GLU A 37 -7.521 3.580 4.714 1.00 0.00 O ATOM 190 CB GLU A 37 -9.289 3.000 1.985 1.00 0.00 C ATOM 191 CG GLU A 37 -10.184 2.248 2.980 1.00 0.00 C ATOM 192 CD GLU A 37 -11.416 3.081 3.388 1.00 0.00 C ATOM 193 OE1 GLU A 37 -12.427 3.080 2.643 1.00 0.00 O ATOM 194 OE2 GLU A 37 -11.387 3.738 4.457 1.00 0.00 O ATOM 0 H GLU A 37 -8.081 4.603 0.597 1.00 0.00 H new ATOM 0 HA GLU A 37 -9.188 4.768 3.244 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.904 3.365 1.163 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.569 2.301 1.559 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -10.512 1.309 2.535 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -9.606 1.995 3.869 1.00 0.00 H new ATOM 201 N ALA A 38 -6.201 3.428 2.909 1.00 0.00 N ATOM 202 CA ALA A 38 -4.996 3.047 3.647 1.00 0.00 C ATOM 203 C ALA A 38 -4.542 4.167 4.612 1.00 0.00 C ATOM 204 O ALA A 38 -4.346 3.926 5.806 1.00 0.00 O ATOM 205 CB ALA A 38 -3.916 2.666 2.624 1.00 0.00 C ATOM 0 H ALA A 38 -6.062 3.478 1.900 1.00 0.00 H new ATOM 0 HA ALA A 38 -5.199 2.187 4.285 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -3.005 2.377 3.148 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -4.267 1.830 2.018 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.709 3.520 1.979 1.00 0.00 H new ATOM 211 N TRP A 39 -4.465 5.415 4.137 1.00 0.00 N ATOM 212 CA TRP A 39 -4.130 6.585 4.959 1.00 0.00 C ATOM 213 C TRP A 39 -5.124 6.849 6.099 1.00 0.00 C ATOM 214 O TRP A 39 -4.700 7.241 7.188 1.00 0.00 O ATOM 215 CB TRP A 39 -3.994 7.827 4.066 1.00 0.00 C ATOM 216 CG TRP A 39 -2.742 7.918 3.245 1.00 0.00 C ATOM 217 CD1 TRP A 39 -1.501 7.578 3.665 1.00 0.00 C ATOM 218 CD2 TRP A 39 -2.569 8.436 1.888 1.00 0.00 C ATOM 219 NE1 TRP A 39 -0.581 7.864 2.680 1.00 0.00 N ATOM 220 CE2 TRP A 39 -1.175 8.445 1.586 1.00 0.00 C ATOM 221 CE3 TRP A 39 -3.438 8.930 0.890 1.00 0.00 C ATOM 222 CZ2 TRP A 39 -0.663 8.963 0.392 1.00 0.00 C ATOM 223 CZ3 TRP A 39 -2.939 9.405 -0.340 1.00 0.00 C ATOM 224 CH2 TRP A 39 -1.554 9.437 -0.585 1.00 0.00 C ATOM 0 H TRP A 39 -4.636 5.645 3.158 1.00 0.00 H new ATOM 0 HA TRP A 39 -3.178 6.362 5.441 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -4.849 7.859 3.391 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -4.054 8.712 4.699 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.267 7.147 4.627 1.00 0.00 H new ATOM 0 HE1 TRP A 39 0.417 7.669 2.754 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -4.502 8.944 1.072 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 0.403 8.998 0.223 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -3.625 9.747 -1.100 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -1.177 9.824 -1.520 1.00 0.00 H new ATOM 235 N ALA A 40 -6.418 6.568 5.910 1.00 0.00 N ATOM 236 CA ALA A 40 -7.423 6.639 6.979 1.00 0.00 C ATOM 237 C ALA A 40 -7.173 5.639 8.137 1.00 0.00 C ATOM 238 O ALA A 40 -7.655 5.848 9.253 1.00 0.00 O ATOM 239 CB ALA A 40 -8.812 6.443 6.361 1.00 0.00 C ATOM 0 H ALA A 40 -6.800 6.284 5.008 1.00 0.00 H new ATOM 0 HA ALA A 40 -7.350 7.624 7.440 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -9.569 6.493 7.144 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -8.997 7.227 5.626 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -8.859 5.470 5.873 1.00 0.00 H new ATOM 245 N ASN A 41 -6.382 4.586 7.893 1.00 0.00 N ATOM 246 CA ASN A 41 -5.922 3.601 8.881 1.00 0.00 C ATOM 247 C ASN A 41 -4.458 3.833 9.328 1.00 0.00 C ATOM 248 O ASN A 41 -3.911 3.040 10.098 1.00 0.00 O ATOM 249 CB ASN A 41 -6.124 2.195 8.281 1.00 0.00 C ATOM 250 CG ASN A 41 -7.592 1.822 8.172 1.00 0.00 C ATOM 251 OD1 ASN A 41 -8.189 1.295 9.101 1.00 0.00 O ATOM 252 ND2 ASN A 41 -8.232 2.082 7.054 1.00 0.00 N ATOM 0 H ASN A 41 -6.029 4.388 6.957 1.00 0.00 H new ATOM 0 HA ASN A 41 -6.512 3.709 9.791 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -5.667 2.155 7.292 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -5.609 1.460 8.900 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -9.220 1.845 6.965 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -7.741 2.521 6.275 1.00 0.00 H new ATOM 259 N GLY A 42 -3.806 4.903 8.854 1.00 0.00 N ATOM 260 CA GLY A 42 -2.411 5.243 9.169 1.00 0.00 C ATOM 261 C GLY A 42 -1.358 4.479 8.351 1.00 0.00 C ATOM 262 O GLY A 42 -0.176 4.515 8.700 1.00 0.00 O ATOM 0 H GLY A 42 -4.245 5.574 8.224 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.268 6.312 9.010 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.236 5.052 10.228 1.00 0.00 H new ATOM 266 N TYR A 43 -1.758 3.773 7.287 1.00 0.00 N ATOM 267 CA TYR A 43 -0.851 3.016 6.417 1.00 0.00 C ATOM 268 C TYR A 43 -0.157 3.977 5.435 1.00 0.00 C ATOM 269 O TYR A 43 -0.723 4.359 4.408 1.00 0.00 O ATOM 270 CB TYR A 43 -1.604 1.899 5.669 1.00 0.00 C ATOM 271 CG TYR A 43 -1.981 0.635 6.436 1.00 0.00 C ATOM 272 CD1 TYR A 43 -1.963 -0.600 5.754 1.00 0.00 C ATOM 273 CD2 TYR A 43 -2.398 0.668 7.785 1.00 0.00 C ATOM 274 CE1 TYR A 43 -2.351 -1.785 6.410 1.00 0.00 C ATOM 275 CE2 TYR A 43 -2.776 -0.516 8.447 1.00 0.00 C ATOM 276 CZ TYR A 43 -2.752 -1.748 7.760 1.00 0.00 C ATOM 277 OH TYR A 43 -3.123 -2.900 8.384 1.00 0.00 O ATOM 0 H TYR A 43 -2.735 3.711 7.002 1.00 0.00 H new ATOM 0 HA TYR A 43 -0.091 2.535 7.032 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -2.522 2.329 5.268 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -0.993 1.600 4.817 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -1.649 -0.637 4.721 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -2.427 1.609 8.313 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -2.341 -2.724 5.877 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -3.085 -0.481 9.481 1.00 0.00 H new ATOM 0 HH TYR A 43 -3.370 -2.704 9.312 1.00 0.00 H new ATOM 287 N SER A 44 1.071 4.378 5.764 1.00 0.00 N ATOM 288 CA SER A 44 1.938 5.253 4.961 1.00 0.00 C ATOM 289 C SER A 44 3.392 4.764 4.968 1.00 0.00 C ATOM 290 O SER A 44 3.793 4.000 5.850 1.00 0.00 O ATOM 291 CB SER A 44 1.865 6.701 5.473 1.00 0.00 C ATOM 292 OG SER A 44 2.257 6.792 6.836 1.00 0.00 O ATOM 0 H SER A 44 1.513 4.091 6.637 1.00 0.00 H new ATOM 0 HA SER A 44 1.577 5.221 3.933 1.00 0.00 H new ATOM 0 HB2 SER A 44 2.509 7.336 4.865 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.848 7.077 5.360 1.00 0.00 H new ATOM 0 HG SER A 44 2.201 7.725 7.131 1.00 0.00 H new ATOM 298 N ASP A 45 4.187 5.202 3.981 1.00 0.00 N ATOM 299 CA ASP A 45 5.587 4.773 3.771 1.00 0.00 C ATOM 300 C ASP A 45 5.768 3.235 3.829 1.00 0.00 C ATOM 301 O ASP A 45 6.680 2.708 4.472 1.00 0.00 O ATOM 302 CB ASP A 45 6.516 5.556 4.723 1.00 0.00 C ATOM 303 CG ASP A 45 8.017 5.297 4.479 1.00 0.00 C ATOM 304 OD1 ASP A 45 8.441 5.177 3.305 1.00 0.00 O ATOM 305 OD2 ASP A 45 8.793 5.264 5.465 1.00 0.00 O ATOM 0 H ASP A 45 3.872 5.880 3.288 1.00 0.00 H new ATOM 0 HA ASP A 45 5.879 5.023 2.751 1.00 0.00 H new ATOM 0 HB2 ASP A 45 6.318 6.622 4.613 1.00 0.00 H new ATOM 0 HB3 ASP A 45 6.273 5.291 5.752 1.00 0.00 H new ATOM 310 N ILE A 46 4.849 2.497 3.194 1.00 0.00 N ATOM 311 CA ILE A 46 4.854 1.027 3.161 1.00 0.00 C ATOM 312 C ILE A 46 6.141 0.516 2.484 1.00 0.00 C ATOM 313 O ILE A 46 6.438 0.877 1.341 1.00 0.00 O ATOM 314 CB ILE A 46 3.593 0.505 2.438 1.00 0.00 C ATOM 315 CG1 ILE A 46 2.278 0.892 3.156 1.00 0.00 C ATOM 316 CG2 ILE A 46 3.651 -1.025 2.241 1.00 0.00 C ATOM 317 CD1 ILE A 46 1.033 0.661 2.282 1.00 0.00 C ATOM 0 H ILE A 46 4.070 2.909 2.681 1.00 0.00 H new ATOM 0 HA ILE A 46 4.837 0.646 4.182 1.00 0.00 H new ATOM 0 HB ILE A 46 3.588 0.993 1.463 1.00 0.00 H new ATOM 0 HG12 ILE A 46 2.185 0.311 4.074 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.323 1.942 3.447 1.00 0.00 H new ATOM 0 HG21 ILE A 46 2.749 -1.360 1.729 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.525 -1.282 1.642 1.00 0.00 H new ATOM 0 HG23 ILE A 46 3.721 -1.515 3.212 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.140 0.950 2.837 1.00 0.00 H new ATOM 0 HD12 ILE A 46 1.108 1.263 1.376 1.00 0.00 H new ATOM 0 HD13 ILE A 46 0.968 -0.393 2.013 1.00 0.00 H new ATOM 329 N HIS A 47 6.887 -0.345 3.188 1.00 0.00 N ATOM 330 CA HIS A 47 8.103 -1.026 2.707 1.00 0.00 C ATOM 331 C HIS A 47 7.809 -2.465 2.248 1.00 0.00 C ATOM 332 O HIS A 47 6.710 -2.986 2.438 1.00 0.00 O ATOM 333 CB HIS A 47 9.164 -0.999 3.830 1.00 0.00 C ATOM 334 CG HIS A 47 9.812 0.346 4.087 1.00 0.00 C ATOM 335 ND1 HIS A 47 10.767 0.596 5.059 1.00 0.00 N ATOM 336 CD2 HIS A 47 9.607 1.516 3.404 1.00 0.00 C ATOM 337 CE1 HIS A 47 11.130 1.892 4.971 1.00 0.00 C ATOM 338 NE2 HIS A 47 10.430 2.472 3.975 1.00 0.00 N ATOM 0 H HIS A 47 6.653 -0.599 4.148 1.00 0.00 H new ATOM 0 HA HIS A 47 8.484 -0.498 1.833 1.00 0.00 H new ATOM 0 HB2 HIS A 47 8.697 -1.340 4.754 1.00 0.00 H new ATOM 0 HB3 HIS A 47 9.946 -1.718 3.584 1.00 0.00 H new ATOM 0 HD2 HIS A 47 8.930 1.665 2.576 1.00 0.00 H new ATOM 0 HE1 HIS A 47 11.861 2.384 5.595 1.00 0.00 H new ATOM 0 HE2 HIS A 47 10.496 3.449 3.690 1.00 0.00 H new ATOM 347 N GLU A 48 8.801 -3.124 1.651 1.00 0.00 N ATOM 348 CA GLU A 48 8.736 -4.545 1.275 1.00 0.00 C ATOM 349 C GLU A 48 8.268 -5.451 2.436 1.00 0.00 C ATOM 350 O GLU A 48 8.706 -5.308 3.581 1.00 0.00 O ATOM 351 CB GLU A 48 10.086 -5.008 0.693 1.00 0.00 C ATOM 352 CG GLU A 48 11.308 -4.650 1.558 1.00 0.00 C ATOM 353 CD GLU A 48 12.619 -5.278 1.038 1.00 0.00 C ATOM 354 OE1 GLU A 48 13.430 -5.761 1.867 1.00 0.00 O ATOM 355 OE2 GLU A 48 12.873 -5.276 -0.191 1.00 0.00 O ATOM 0 H GLU A 48 9.688 -2.683 1.409 1.00 0.00 H new ATOM 0 HA GLU A 48 7.976 -4.642 0.500 1.00 0.00 H new ATOM 0 HB2 GLU A 48 10.057 -6.089 0.556 1.00 0.00 H new ATOM 0 HB3 GLU A 48 10.213 -4.565 -0.295 1.00 0.00 H new ATOM 0 HG2 GLU A 48 11.418 -3.566 1.590 1.00 0.00 H new ATOM 0 HG3 GLU A 48 11.133 -4.983 2.581 1.00 0.00 H new ATOM 362 N GLY A 49 7.350 -6.377 2.139 1.00 0.00 N ATOM 363 CA GLY A 49 6.762 -7.311 3.111 1.00 0.00 C ATOM 364 C GLY A 49 5.538 -6.781 3.879 1.00 0.00 C ATOM 365 O GLY A 49 4.850 -7.564 4.537 1.00 0.00 O ATOM 0 H GLY A 49 6.985 -6.502 1.195 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.474 -8.222 2.586 1.00 0.00 H new ATOM 0 HA3 GLY A 49 7.530 -7.589 3.833 1.00 0.00 H new ATOM 369 N GLU A 50 5.230 -5.481 3.801 1.00 0.00 N ATOM 370 CA GLU A 50 3.977 -4.906 4.319 1.00 0.00 C ATOM 371 C GLU A 50 2.862 -4.904 3.248 1.00 0.00 C ATOM 372 O GLU A 50 3.144 -4.820 2.045 1.00 0.00 O ATOM 373 CB GLU A 50 4.218 -3.471 4.824 1.00 0.00 C ATOM 374 CG GLU A 50 4.690 -3.383 6.280 1.00 0.00 C ATOM 375 CD GLU A 50 3.684 -2.615 7.161 1.00 0.00 C ATOM 376 OE1 GLU A 50 3.678 -1.360 7.124 1.00 0.00 O ATOM 377 OE2 GLU A 50 2.904 -3.259 7.903 1.00 0.00 O ATOM 0 H GLU A 50 5.847 -4.790 3.373 1.00 0.00 H new ATOM 0 HA GLU A 50 3.646 -5.533 5.147 1.00 0.00 H new ATOM 0 HB2 GLU A 50 4.961 -2.994 4.185 1.00 0.00 H new ATOM 0 HB3 GLU A 50 3.294 -2.902 4.719 1.00 0.00 H new ATOM 0 HG2 GLU A 50 4.829 -4.388 6.679 1.00 0.00 H new ATOM 0 HG3 GLU A 50 5.660 -2.887 6.319 1.00 0.00 H new ATOM 384 N PRO A 51 1.582 -4.954 3.665 1.00 0.00 N ATOM 385 CA PRO A 51 0.437 -4.982 2.757 1.00 0.00 C ATOM 386 C PRO A 51 0.314 -3.685 1.952 1.00 0.00 C ATOM 387 O PRO A 51 0.226 -2.591 2.513 1.00 0.00 O ATOM 388 CB PRO A 51 -0.782 -5.208 3.650 1.00 0.00 C ATOM 389 CG PRO A 51 -0.354 -4.624 4.993 1.00 0.00 C ATOM 390 CD PRO A 51 1.124 -4.980 5.048 1.00 0.00 C ATOM 0 HA PRO A 51 0.541 -5.770 2.011 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -1.666 -4.705 3.257 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -1.028 -6.267 3.733 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -0.514 -3.547 5.037 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -0.909 -5.063 5.822 1.00 0.00 H new ATOM 0 HD2 PRO A 51 1.677 -4.266 5.658 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.275 -5.964 5.493 1.00 0.00 H new ATOM 398 N GLY A 52 0.292 -3.817 0.626 1.00 0.00 N ATOM 399 CA GLY A 52 0.147 -2.701 -0.311 1.00 0.00 C ATOM 400 C GLY A 52 1.436 -2.308 -1.036 1.00 0.00 C ATOM 401 O GLY A 52 1.371 -1.538 -1.987 1.00 0.00 O ATOM 0 H GLY A 52 0.376 -4.722 0.162 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.607 -2.962 -1.053 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -0.228 -1.834 0.232 1.00 0.00 H new ATOM 405 N TYR A 53 2.596 -2.858 -0.662 1.00 0.00 N ATOM 406 CA TYR A 53 3.868 -2.650 -1.377 1.00 0.00 C ATOM 407 C TYR A 53 3.794 -3.000 -2.882 1.00 0.00 C ATOM 408 O TYR A 53 4.522 -2.440 -3.707 1.00 0.00 O ATOM 409 CB TYR A 53 4.934 -3.501 -0.672 1.00 0.00 C ATOM 410 CG TYR A 53 6.257 -3.613 -1.401 1.00 0.00 C ATOM 411 CD1 TYR A 53 7.220 -2.594 -1.274 1.00 0.00 C ATOM 412 CD2 TYR A 53 6.519 -4.740 -2.208 1.00 0.00 C ATOM 413 CE1 TYR A 53 8.465 -2.729 -1.924 1.00 0.00 C ATOM 414 CE2 TYR A 53 7.758 -4.870 -2.865 1.00 0.00 C ATOM 415 CZ TYR A 53 8.737 -3.863 -2.722 1.00 0.00 C ATOM 416 OH TYR A 53 9.938 -3.976 -3.353 1.00 0.00 O ATOM 0 H TYR A 53 2.683 -3.466 0.152 1.00 0.00 H new ATOM 0 HA TYR A 53 4.117 -1.589 -1.344 1.00 0.00 H new ATOM 0 HB2 TYR A 53 5.117 -3.080 0.316 1.00 0.00 H new ATOM 0 HB3 TYR A 53 4.534 -4.504 -0.522 1.00 0.00 H new ATOM 0 HD1 TYR A 53 7.007 -1.715 -0.683 1.00 0.00 H new ATOM 0 HD2 TYR A 53 5.767 -5.506 -2.322 1.00 0.00 H new ATOM 0 HE1 TYR A 53 9.215 -1.960 -1.811 1.00 0.00 H new ATOM 0 HE2 TYR A 53 7.959 -5.737 -3.476 1.00 0.00 H new ATOM 0 HH TYR A 53 9.964 -4.815 -3.859 1.00 0.00 H new ATOM 426 N SER A 54 2.908 -3.936 -3.237 1.00 0.00 N ATOM 427 CA SER A 54 2.724 -4.446 -4.600 1.00 0.00 C ATOM 428 C SER A 54 2.172 -3.402 -5.585 1.00 0.00 C ATOM 429 O SER A 54 1.493 -2.441 -5.210 1.00 0.00 O ATOM 430 CB SER A 54 1.778 -5.655 -4.564 1.00 0.00 C ATOM 431 OG SER A 54 2.073 -6.529 -5.640 1.00 0.00 O ATOM 0 H SER A 54 2.280 -4.373 -2.563 1.00 0.00 H new ATOM 0 HA SER A 54 3.713 -4.725 -4.963 1.00 0.00 H new ATOM 0 HB2 SER A 54 1.883 -6.182 -3.616 1.00 0.00 H new ATOM 0 HB3 SER A 54 0.743 -5.320 -4.629 1.00 0.00 H new ATOM 0 HG SER A 54 1.468 -7.299 -5.611 1.00 0.00 H new ATOM 437 N ALA A 55 2.376 -3.649 -6.883 1.00 0.00 N ATOM 438 CA ALA A 55 1.794 -2.866 -7.987 1.00 0.00 C ATOM 439 C ALA A 55 0.250 -2.762 -7.940 1.00 0.00 C ATOM 440 O ALA A 55 -0.338 -1.831 -8.495 1.00 0.00 O ATOM 441 CB ALA A 55 2.247 -3.497 -9.310 1.00 0.00 C ATOM 0 H ALA A 55 2.964 -4.417 -7.207 1.00 0.00 H new ATOM 0 HA ALA A 55 2.153 -1.841 -7.890 1.00 0.00 H new ATOM 0 HB1 ALA A 55 1.828 -2.934 -10.144 1.00 0.00 H new ATOM 0 HB2 ALA A 55 3.335 -3.477 -9.369 1.00 0.00 H new ATOM 0 HB3 ALA A 55 1.900 -4.529 -9.358 1.00 0.00 H new ATOM 447 N LYS A 56 -0.407 -3.705 -7.247 1.00 0.00 N ATOM 448 CA LYS A 56 -1.858 -3.751 -6.977 1.00 0.00 C ATOM 449 C LYS A 56 -2.395 -2.553 -6.172 1.00 0.00 C ATOM 450 O LYS A 56 -3.603 -2.311 -6.185 1.00 0.00 O ATOM 451 CB LYS A 56 -2.191 -5.076 -6.257 1.00 0.00 C ATOM 452 CG LYS A 56 -1.725 -6.352 -6.991 1.00 0.00 C ATOM 453 CD LYS A 56 -2.359 -6.564 -8.376 1.00 0.00 C ATOM 454 CE LYS A 56 -3.841 -6.949 -8.261 1.00 0.00 C ATOM 455 NZ LYS A 56 -4.530 -6.897 -9.577 1.00 0.00 N ATOM 0 H LYS A 56 0.083 -4.500 -6.837 1.00 0.00 H new ATOM 0 HA LYS A 56 -2.359 -3.692 -7.943 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -1.736 -5.058 -5.267 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -3.270 -5.132 -6.112 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -0.642 -6.315 -7.104 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -1.951 -7.217 -6.367 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -2.263 -5.652 -8.965 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -1.819 -7.346 -8.909 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -3.924 -7.954 -7.847 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -4.338 -6.275 -7.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -5.528 -7.163 -9.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -4.473 -5.932 -9.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -4.072 -7.559 -10.235 1.00 0.00 H new ATOM 469 N LEU A 57 -1.517 -1.798 -5.505 1.00 0.00 N ATOM 470 CA LEU A 57 -1.841 -0.606 -4.705 1.00 0.00 C ATOM 471 C LEU A 57 -1.177 0.658 -5.271 1.00 0.00 C ATOM 472 O LEU A 57 -1.825 1.696 -5.409 1.00 0.00 O ATOM 473 CB LEU A 57 -1.351 -0.838 -3.260 1.00 0.00 C ATOM 474 CG LEU A 57 -2.422 -0.913 -2.168 1.00 0.00 C ATOM 475 CD1 LEU A 57 -3.284 0.353 -2.117 1.00 0.00 C ATOM 476 CD2 LEU A 57 -3.270 -2.174 -2.339 1.00 0.00 C ATOM 0 H LEU A 57 -0.519 -2.007 -5.506 1.00 0.00 H new ATOM 0 HA LEU A 57 -2.920 -0.453 -4.732 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -0.781 -1.767 -3.240 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -0.660 -0.035 -3.003 1.00 0.00 H new ATOM 0 HG LEU A 57 -1.914 -0.974 -1.205 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.029 0.254 -1.328 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -2.651 1.216 -1.912 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -3.786 0.490 -3.075 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -4.027 -2.213 -1.555 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.758 -2.155 -3.314 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.631 -3.054 -2.270 1.00 0.00 H new ATOM 488 N ASP A 58 0.111 0.568 -5.608 1.00 0.00 N ATOM 489 CA ASP A 58 0.916 1.689 -6.096 1.00 0.00 C ATOM 490 C ASP A 58 0.962 1.694 -7.634 1.00 0.00 C ATOM 491 O ASP A 58 1.724 0.941 -8.245 1.00 0.00 O ATOM 492 CB ASP A 58 2.308 1.612 -5.455 1.00 0.00 C ATOM 493 CG ASP A 58 3.146 2.851 -5.778 1.00 0.00 C ATOM 494 OD1 ASP A 58 4.075 2.798 -6.610 1.00 0.00 O ATOM 495 OD2 ASP A 58 2.927 3.937 -5.189 1.00 0.00 O ATOM 0 H ASP A 58 0.635 -0.305 -5.548 1.00 0.00 H new ATOM 0 HA ASP A 58 0.464 2.638 -5.806 1.00 0.00 H new ATOM 0 HB2 ASP A 58 2.207 1.512 -4.374 1.00 0.00 H new ATOM 0 HB3 ASP A 58 2.824 0.720 -5.810 1.00 0.00 H new ATOM 500 N ARG A 59 0.121 2.529 -8.265 1.00 0.00 N ATOM 501 CA ARG A 59 -0.058 2.617 -9.733 1.00 0.00 C ATOM 502 C ARG A 59 1.240 2.815 -10.530 1.00 0.00 C ATOM 503 O ARG A 59 1.372 2.311 -11.645 1.00 0.00 O ATOM 504 CB ARG A 59 -1.093 3.715 -10.062 1.00 0.00 C ATOM 505 CG ARG A 59 -0.609 5.147 -9.747 1.00 0.00 C ATOM 506 CD ARG A 59 -1.687 6.210 -9.989 1.00 0.00 C ATOM 507 NE ARG A 59 -2.751 6.174 -8.964 1.00 0.00 N ATOM 508 CZ ARG A 59 -3.745 7.037 -8.837 1.00 0.00 C ATOM 509 NH1 ARG A 59 -3.911 8.030 -9.665 1.00 0.00 N ATOM 510 NH2 ARG A 59 -4.601 6.918 -7.863 1.00 0.00 N ATOM 0 H ARG A 59 -0.474 3.184 -7.757 1.00 0.00 H new ATOM 0 HA ARG A 59 -0.427 1.643 -10.056 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -1.350 3.653 -11.120 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -2.006 3.519 -9.500 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -0.286 5.195 -8.707 1.00 0.00 H new ATOM 0 HG3 ARG A 59 0.262 5.374 -10.362 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -1.225 7.197 -9.996 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -2.129 6.058 -10.974 1.00 0.00 H new ATOM 0 HE ARG A 59 -2.715 5.410 -8.289 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -3.263 8.160 -10.442 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -4.689 8.677 -9.536 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -4.507 6.156 -7.192 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -5.365 7.587 -7.771 1.00 0.00 H new ATOM 524 N ASP A 60 2.198 3.530 -9.945 1.00 0.00 N ATOM 525 CA ASP A 60 3.524 3.837 -10.497 1.00 0.00 C ATOM 526 C ASP A 60 4.600 2.774 -10.168 1.00 0.00 C ATOM 527 O ASP A 60 5.722 2.863 -10.671 1.00 0.00 O ATOM 528 CB ASP A 60 3.932 5.253 -10.034 1.00 0.00 C ATOM 529 CG ASP A 60 3.851 5.474 -8.513 1.00 0.00 C ATOM 530 OD1 ASP A 60 2.747 5.485 -7.927 1.00 0.00 O ATOM 531 OD2 ASP A 60 4.883 5.660 -7.828 1.00 0.00 O ATOM 0 H ASP A 60 2.066 3.936 -9.019 1.00 0.00 H new ATOM 0 HA ASP A 60 3.455 3.811 -11.585 1.00 0.00 H new ATOM 0 HB2 ASP A 60 4.952 5.450 -10.363 1.00 0.00 H new ATOM 0 HB3 ASP A 60 3.291 5.982 -10.529 1.00 0.00 H new ATOM 536 N HIS A 61 4.251 1.759 -9.362 1.00 0.00 N ATOM 537 CA HIS A 61 5.083 0.662 -8.833 1.00 0.00 C ATOM 538 C HIS A 61 6.565 1.022 -8.603 1.00 0.00 C ATOM 539 O HIS A 61 7.475 0.368 -9.117 1.00 0.00 O ATOM 540 CB HIS A 61 4.858 -0.613 -9.668 1.00 0.00 C ATOM 541 CG HIS A 61 5.454 -1.867 -9.064 1.00 0.00 C ATOM 542 ND1 HIS A 61 5.426 -2.246 -7.729 1.00 0.00 N ATOM 543 CD2 HIS A 61 6.123 -2.842 -9.754 1.00 0.00 C ATOM 544 CE1 HIS A 61 6.077 -3.422 -7.613 1.00 0.00 C ATOM 545 NE2 HIS A 61 6.504 -3.804 -8.834 1.00 0.00 N ATOM 0 H HIS A 61 3.289 1.676 -9.032 1.00 0.00 H new ATOM 0 HA HIS A 61 4.744 0.460 -7.817 1.00 0.00 H new ATOM 0 HB2 HIS A 61 3.786 -0.762 -9.801 1.00 0.00 H new ATOM 0 HB3 HIS A 61 5.284 -0.464 -10.660 1.00 0.00 H new ATOM 0 HD2 HIS A 61 6.317 -2.858 -10.816 1.00 0.00 H new ATOM 0 HE1 HIS A 61 6.231 -3.968 -6.694 1.00 0.00 H new ATOM 0 HE2 HIS A 61 7.021 -4.658 -9.044 1.00 0.00 H new ATOM 554 N ASP A 62 6.815 2.067 -7.813 1.00 0.00 N ATOM 555 CA ASP A 62 8.167 2.586 -7.521 1.00 0.00 C ATOM 556 C ASP A 62 8.801 2.015 -6.230 1.00 0.00 C ATOM 557 O ASP A 62 9.736 2.599 -5.677 1.00 0.00 O ATOM 558 CB ASP A 62 8.174 4.124 -7.568 1.00 0.00 C ATOM 559 CG ASP A 62 7.464 4.818 -6.400 1.00 0.00 C ATOM 560 OD1 ASP A 62 7.589 6.051 -6.259 1.00 0.00 O ATOM 561 OD2 ASP A 62 6.633 4.212 -5.681 1.00 0.00 O ATOM 0 H ASP A 62 6.075 2.591 -7.346 1.00 0.00 H new ATOM 0 HA ASP A 62 8.821 2.221 -8.313 1.00 0.00 H new ATOM 0 HB2 ASP A 62 9.209 4.466 -7.597 1.00 0.00 H new ATOM 0 HB3 ASP A 62 7.706 4.445 -8.499 1.00 0.00 H new ATOM 566 N GLY A 63 8.303 0.872 -5.739 1.00 0.00 N ATOM 567 CA GLY A 63 8.847 0.162 -4.569 1.00 0.00 C ATOM 568 C GLY A 63 8.490 0.792 -3.215 1.00 0.00 C ATOM 569 O GLY A 63 9.141 0.513 -2.206 1.00 0.00 O ATOM 0 H GLY A 63 7.495 0.404 -6.151 1.00 0.00 H new ATOM 0 HA2 GLY A 63 8.484 -0.866 -4.583 1.00 0.00 H new ATOM 0 HA3 GLY A 63 9.932 0.118 -4.660 1.00 0.00 H new ATOM 573 N VAL A 64 7.462 1.641 -3.189 1.00 0.00 N ATOM 574 CA VAL A 64 6.869 2.277 -2.000 1.00 0.00 C ATOM 575 C VAL A 64 5.360 2.355 -2.233 1.00 0.00 C ATOM 576 O VAL A 64 4.931 2.460 -3.383 1.00 0.00 O ATOM 577 CB VAL A 64 7.417 3.709 -1.778 1.00 0.00 C ATOM 578 CG1 VAL A 64 7.056 4.229 -0.377 1.00 0.00 C ATOM 579 CG2 VAL A 64 8.940 3.825 -1.924 1.00 0.00 C ATOM 0 H VAL A 64 6.988 1.924 -4.047 1.00 0.00 H new ATOM 0 HA VAL A 64 7.119 1.689 -1.117 1.00 0.00 H new ATOM 0 HB VAL A 64 6.947 4.303 -2.561 1.00 0.00 H new ATOM 0 HG11 VAL A 64 7.453 5.236 -0.249 1.00 0.00 H new ATOM 0 HG12 VAL A 64 5.972 4.250 -0.265 1.00 0.00 H new ATOM 0 HG13 VAL A 64 7.486 3.571 0.378 1.00 0.00 H new ATOM 0 HG21 VAL A 64 9.244 4.858 -1.754 1.00 0.00 H new ATOM 0 HG22 VAL A 64 9.426 3.178 -1.193 1.00 0.00 H new ATOM 0 HG23 VAL A 64 9.233 3.521 -2.929 1.00 0.00 H new ATOM 589 N ALA A 65 4.546 2.352 -1.179 1.00 0.00 N ATOM 590 CA ALA A 65 3.099 2.529 -1.310 1.00 0.00 C ATOM 591 C ALA A 65 2.543 3.512 -0.271 1.00 0.00 C ATOM 592 O ALA A 65 3.009 3.564 0.872 1.00 0.00 O ATOM 593 CB ALA A 65 2.428 1.155 -1.265 1.00 0.00 C ATOM 0 H ALA A 65 4.866 2.228 -0.218 1.00 0.00 H new ATOM 0 HA ALA A 65 2.872 2.987 -2.273 1.00 0.00 H new ATOM 0 HB1 ALA A 65 1.349 1.274 -1.362 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.800 0.541 -2.085 1.00 0.00 H new ATOM 0 HB3 ALA A 65 2.656 0.670 -0.316 1.00 0.00 H new ATOM 599 N CYS A 66 1.553 4.300 -0.704 1.00 0.00 N ATOM 600 CA CYS A 66 0.922 5.386 0.052 1.00 0.00 C ATOM 601 C CYS A 66 1.957 6.314 0.737 1.00 0.00 C ATOM 602 O CYS A 66 1.873 6.635 1.924 1.00 0.00 O ATOM 603 CB CYS A 66 -0.172 4.798 0.963 1.00 0.00 C ATOM 604 SG CYS A 66 -1.177 3.454 0.246 1.00 0.00 S ATOM 0 H CYS A 66 1.151 4.192 -1.635 1.00 0.00 H new ATOM 0 HA CYS A 66 0.414 6.072 -0.626 1.00 0.00 H new ATOM 0 HB2 CYS A 66 0.302 4.425 1.871 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -0.841 5.605 1.261 1.00 0.00 H new ATOM 609 N GLU A 67 2.998 6.690 -0.013 1.00 0.00 N ATOM 610 CA GLU A 67 4.116 7.525 0.451 1.00 0.00 C ATOM 611 C GLU A 67 3.679 8.908 0.980 1.00 0.00 C ATOM 612 O GLU A 67 2.831 9.583 0.393 1.00 0.00 O ATOM 613 CB GLU A 67 5.167 7.650 -0.666 1.00 0.00 C ATOM 614 CG GLU A 67 4.652 8.271 -1.979 1.00 0.00 C ATOM 615 CD GLU A 67 4.952 7.378 -3.194 1.00 0.00 C ATOM 616 OE1 GLU A 67 4.117 6.537 -3.609 1.00 0.00 O ATOM 617 OE2 GLU A 67 6.027 7.477 -3.817 1.00 0.00 O ATOM 0 H GLU A 67 3.091 6.414 -0.991 1.00 0.00 H new ATOM 0 HA GLU A 67 4.559 7.022 1.310 1.00 0.00 H new ATOM 0 HB2 GLU A 67 5.997 8.253 -0.297 1.00 0.00 H new ATOM 0 HB3 GLU A 67 5.565 6.659 -0.882 1.00 0.00 H new ATOM 0 HG2 GLU A 67 3.577 8.434 -1.906 1.00 0.00 H new ATOM 0 HG3 GLU A 67 5.114 9.248 -2.124 1.00 0.00 H new ATOM 624 N LEU A 68 4.287 9.342 2.091 1.00 0.00 N ATOM 625 CA LEU A 68 3.933 10.569 2.829 1.00 0.00 C ATOM 626 C LEU A 68 5.207 11.304 3.301 1.00 0.00 C ATOM 627 O LEU A 68 5.305 11.834 4.408 1.00 0.00 O ATOM 628 CB LEU A 68 2.918 10.185 3.931 1.00 0.00 C ATOM 629 CG LEU A 68 1.863 11.270 4.238 1.00 0.00 C ATOM 630 CD1 LEU A 68 0.610 10.613 4.811 1.00 0.00 C ATOM 631 CD2 LEU A 68 2.321 12.310 5.257 1.00 0.00 C ATOM 0 H LEU A 68 5.063 8.836 2.517 1.00 0.00 H new ATOM 0 HA LEU A 68 3.435 11.305 2.198 1.00 0.00 H new ATOM 0 HB2 LEU A 68 2.404 9.272 3.631 1.00 0.00 H new ATOM 0 HB3 LEU A 68 3.464 9.958 4.847 1.00 0.00 H new ATOM 0 HG LEU A 68 1.681 11.777 3.290 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -0.135 11.378 5.028 1.00 0.00 H new ATOM 0 HD12 LEU A 68 0.205 9.907 4.086 1.00 0.00 H new ATOM 0 HD13 LEU A 68 0.864 10.083 5.729 1.00 0.00 H new ATOM 0 HD21 LEU A 68 1.525 13.037 5.418 1.00 0.00 H new ATOM 0 HD22 LEU A 68 2.558 11.816 6.199 1.00 0.00 H new ATOM 0 HD23 LEU A 68 3.208 12.821 4.882 1.00 0.00 H new ATOM 643 N LYS A 69 6.229 11.285 2.438 1.00 0.00 N ATOM 644 CA LYS A 69 7.558 11.891 2.638 1.00 0.00 C ATOM 645 C LYS A 69 7.591 13.329 2.092 1.00 0.00 C ATOM 646 O LYS A 69 8.280 13.626 1.112 1.00 0.00 O ATOM 647 CB LYS A 69 8.660 10.985 2.044 1.00 0.00 C ATOM 648 CG LYS A 69 8.645 9.526 2.541 1.00 0.00 C ATOM 649 CD LYS A 69 8.665 9.295 4.064 1.00 0.00 C ATOM 650 CE LYS A 69 10.004 9.602 4.755 1.00 0.00 C ATOM 651 NZ LYS A 69 10.180 11.039 5.103 1.00 0.00 N ATOM 0 H LYS A 69 6.151 10.823 1.532 1.00 0.00 H new ATOM 0 HA LYS A 69 7.762 11.967 3.706 1.00 0.00 H new ATOM 0 HB2 LYS A 69 8.562 10.984 0.958 1.00 0.00 H new ATOM 0 HB3 LYS A 69 9.632 11.421 2.276 1.00 0.00 H new ATOM 0 HG2 LYS A 69 7.755 9.042 2.139 1.00 0.00 H new ATOM 0 HG3 LYS A 69 9.507 9.015 2.112 1.00 0.00 H new ATOM 0 HD2 LYS A 69 7.890 9.911 4.519 1.00 0.00 H new ATOM 0 HD3 LYS A 69 8.402 8.256 4.261 1.00 0.00 H new ATOM 0 HE2 LYS A 69 10.079 9.005 5.664 1.00 0.00 H new ATOM 0 HE3 LYS A 69 10.820 9.293 4.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 10.919 11.132 5.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 10.459 11.570 4.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 9.284 11.419 5.470 1.00 0.00 H new ATOM 665 N ASN A 70 6.818 14.206 2.744 1.00 0.00 N ATOM 666 CA ASN A 70 6.595 15.623 2.393 1.00 0.00 C ATOM 667 C ASN A 70 6.089 15.817 0.941 1.00 0.00 C ATOM 668 O ASN A 70 6.573 16.726 0.226 1.00 0.00 O ATOM 669 CB ASN A 70 7.868 16.441 2.747 1.00 0.00 C ATOM 670 CG ASN A 70 8.443 16.156 4.127 1.00 0.00 C ATOM 671 OD1 ASN A 70 9.407 15.417 4.288 1.00 0.00 O ATOM 672 ND2 ASN A 70 7.864 16.710 5.168 1.00 0.00 N ATOM 673 OXT ASN A 70 5.163 15.076 0.536 1.00 0.00 O ATOM 0 H ASN A 70 6.299 13.935 3.579 1.00 0.00 H new ATOM 0 HA ASN A 70 5.775 16.016 2.994 1.00 0.00 H new ATOM 0 HB2 ASN A 70 8.634 16.236 2.000 1.00 0.00 H new ATOM 0 HB3 ASN A 70 7.632 17.503 2.679 1.00 0.00 H new ATOM 0 HD21 ASN A 70 8.217 16.524 6.107 1.00 0.00 H new ATOM 0 HD22 ASN A 70 7.061 17.326 5.037 1.00 0.00 H new TER 680 ASN A 70 HETATM 681 CA CA A 101 4.671 5.406 -5.546 1.00 0.00 CA