USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 474 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 27 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 30 GLN : amide:sc= 0 X(o=0,f=0.049) USER MOD Set 2.1: A 14 CYS SG : rot -113:sc= -6.51! USER MOD Set 2.2: A 23 CYS SG : rot -7:sc= -2.95! USER MOD Single : A 1 GLY N :NH3+ -161:sc= 0.004 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0926 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl -120:sc= 0 (180deg=-0.13) USER MOD Single : A 7 THR OG1 : rot 63:sc= 0.032 USER MOD Single : A 8 THR OG1 : rot 71:sc= 0.348 USER MOD Single : A 9 MET CE :methyl 137:sc= -0.0386 (180deg=-0.601) USER MOD Single : A 11 GLN : amide:sc= -1.82 K(o=-1.8,f=-0.024) USER MOD Single : A 16 HIS : no HE2:sc= -1.52 K(o=-1.5,f=-0.81) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl -156:sc= -0.235 (180deg=-0.903) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.376 USER MOD Single : A 25 LYS NZ :NH3+ -147:sc= 0.174 (180deg=0.000298) USER MOD Single : A 26 CYS SG : rot -90:sc= -3.56! USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.435 K(o=-0.44,f=-5.9!) USER MOD Single : A 39 LYS NZ :NH3+ -130:sc= -0.0175 (180deg=-2.03!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 141:sc= 1.29 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 MET CE :methyl -112:sc= -0.172 (180deg=-0.546) USER MOD Single : A 70 THR OG1 : rot 92:sc= 0.454 USER MOD Single : A 71 GLN : amide:sc= -0.215 K(o=-0.22,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.351 -7.975 -0.958 1.00100.00 N ATOM 2 CA GLY A 1 -14.744 -7.493 -2.218 1.00100.00 C ATOM 3 C GLY A 1 -14.376 -8.667 -3.060 1.00100.00 C ATOM 4 O GLY A 1 -15.159 -9.608 -3.207 1.00100.00 O ATOM 0 H1 GLY A 1 -15.893 -7.205 -0.517 1.00100.00 H new ATOM 0 H2 GLY A 1 -15.986 -8.773 -1.162 1.00100.00 H new ATOM 0 H3 GLY A 1 -14.601 -8.287 -0.308 1.00100.00 H new ATOM 0 HA2 GLY A 1 -15.445 -6.852 -2.752 1.00100.00 H new ATOM 0 HA3 GLY A 1 -13.861 -6.891 -2.004 1.00100.00 H new ATOM 10 N SER A 2 -13.156 -8.612 -3.643 1.00100.00 N ATOM 11 CA SER A 2 -12.643 -9.671 -4.473 1.00100.00 C ATOM 12 C SER A 2 -12.111 -10.763 -3.576 1.00100.00 C ATOM 13 O SER A 2 -11.956 -10.571 -2.365 1.00100.00 O ATOM 14 CB SER A 2 -11.536 -9.197 -5.443 1.00100.00 C ATOM 15 OG SER A 2 -11.207 -10.226 -6.350 1.00100.00 O ATOM 0 H SER A 2 -12.518 -7.823 -3.537 1.00100.00 H new ATOM 0 HA SER A 2 -13.459 -10.037 -5.096 1.00100.00 H new ATOM 0 HB2 SER A 2 -11.874 -8.316 -5.989 1.00100.00 H new ATOM 0 HB3 SER A 2 -10.651 -8.903 -4.879 1.00100.00 H new ATOM 0 HG SER A 2 -10.506 -9.913 -6.960 1.00100.00 H new ATOM 21 N THR A 3 -11.837 -11.955 -4.165 1.00100.00 N ATOM 22 CA THR A 3 -11.326 -13.089 -3.435 1.00100.00 C ATOM 23 C THR A 3 -9.832 -12.883 -3.339 1.00100.00 C ATOM 24 O THR A 3 -9.019 -13.500 -4.033 1.00100.00 O ATOM 25 CB THR A 3 -11.679 -14.410 -4.089 1.00100.00 C ATOM 26 OG1 THR A 3 -13.077 -14.491 -4.251 1.00100.00 O ATOM 27 CG2 THR A 3 -11.211 -15.577 -3.220 1.00100.00 C ATOM 0 H THR A 3 -11.972 -12.132 -5.160 1.00100.00 H new ATOM 0 HA THR A 3 -11.780 -13.147 -2.446 1.00100.00 H new ATOM 0 HB THR A 3 -11.183 -14.465 -5.058 1.00100.00 H new ATOM 0 HG1 THR A 3 -13.308 -15.344 -4.675 1.00100.00 H new ATOM 0 HG21 THR A 3 -11.472 -16.518 -3.704 1.00100.00 H new ATOM 0 HG22 THR A 3 -10.130 -15.523 -3.090 1.00100.00 H new ATOM 0 HG23 THR A 3 -11.697 -15.523 -2.246 1.00100.00 H new ATOM 35 N ALA A 4 -9.475 -11.926 -2.465 1.00100.00 N ATOM 36 CA ALA A 4 -8.132 -11.530 -2.174 1.00100.00 C ATOM 37 C ALA A 4 -8.095 -11.265 -0.703 1.00100.00 C ATOM 38 O ALA A 4 -9.125 -11.008 -0.067 1.00100.00 O ATOM 39 CB ALA A 4 -7.717 -10.234 -2.898 1.00100.00 C ATOM 0 H ALA A 4 -10.164 -11.398 -1.930 1.00100.00 H new ATOM 0 HA ALA A 4 -7.450 -12.314 -2.503 1.00100.00 H new ATOM 0 HB1 ALA A 4 -6.688 -9.985 -2.637 1.00100.00 H new ATOM 0 HB2 ALA A 4 -7.793 -10.379 -3.976 1.00100.00 H new ATOM 0 HB3 ALA A 4 -8.375 -9.420 -2.594 1.00100.00 H new ATOM 45 N MET A 5 -6.875 -11.329 -0.127 1.00100.00 N ATOM 46 CA MET A 5 -6.671 -11.101 1.278 1.00100.00 C ATOM 47 C MET A 5 -7.042 -9.697 1.660 1.00100.00 C ATOM 48 O MET A 5 -6.957 -8.778 0.844 1.00100.00 O ATOM 49 CB MET A 5 -5.233 -11.405 1.761 1.00100.00 C ATOM 50 CG MET A 5 -4.269 -10.407 1.127 1.00100.00 C ATOM 51 SD MET A 5 -2.524 -10.677 1.520 1.00100.00 S ATOM 52 CE MET A 5 -2.237 -12.149 0.507 1.00100.00 C ATOM 0 H MET A 5 -6.020 -11.541 -0.641 1.00100.00 H new ATOM 0 HA MET A 5 -7.331 -11.809 1.779 1.00100.00 H new ATOM 0 HB2 MET A 5 -5.180 -11.340 2.848 1.00100.00 H new ATOM 0 HB3 MET A 5 -4.953 -12.423 1.489 1.00100.00 H new ATOM 0 HG2 MET A 5 -4.392 -10.443 0.045 1.00100.00 H new ATOM 0 HG3 MET A 5 -4.547 -9.403 1.446 1.00100.00 H new ATOM 0 HE1 MET A 5 -1.925 -12.975 1.146 1.00100.00 H new ATOM 0 HE2 MET A 5 -3.157 -12.419 -0.012 1.00100.00 H new ATOM 0 HE3 MET A 5 -1.456 -11.941 -0.224 1.00100.00 H new ATOM 62 N ALA A 6 -7.705 -9.589 2.832 1.00100.00 N ATOM 63 CA ALA A 6 -8.183 -8.364 3.421 1.00100.00 C ATOM 64 C ALA A 6 -9.153 -7.612 2.539 1.00100.00 C ATOM 65 O ALA A 6 -9.199 -6.379 2.554 1.00100.00 O ATOM 66 CB ALA A 6 -7.024 -7.443 3.882 1.00100.00 C ATOM 0 H ALA A 6 -7.921 -10.405 3.404 1.00100.00 H new ATOM 0 HA ALA A 6 -8.740 -8.671 4.306 1.00100.00 H new ATOM 0 HB1 ALA A 6 -7.434 -6.533 4.319 1.00100.00 H new ATOM 0 HB2 ALA A 6 -6.420 -7.963 4.626 1.00100.00 H new ATOM 0 HB3 ALA A 6 -6.401 -7.185 3.025 1.00100.00 H new ATOM 72 N THR A 7 -9.971 -8.377 1.766 1.00100.00 N ATOM 73 CA THR A 7 -10.990 -7.903 0.857 1.00100.00 C ATOM 74 C THR A 7 -10.508 -6.837 -0.093 1.00100.00 C ATOM 75 O THR A 7 -11.129 -5.781 -0.237 1.00100.00 O ATOM 76 CB THR A 7 -12.317 -7.548 1.514 1.00100.00 C ATOM 77 OG1 THR A 7 -12.133 -6.491 2.430 1.00100.00 O ATOM 78 CG2 THR A 7 -12.882 -8.766 2.245 1.00100.00 C ATOM 0 H THR A 7 -9.914 -9.395 1.779 1.00100.00 H new ATOM 0 HA THR A 7 -11.209 -8.777 0.244 1.00100.00 H new ATOM 0 HB THR A 7 -13.019 -7.236 0.741 1.00100.00 H new ATOM 0 HG1 THR A 7 -11.837 -5.690 1.950 1.00100.00 H new ATOM 0 HG21 THR A 7 -13.831 -8.502 2.712 1.00100.00 H new ATOM 0 HG22 THR A 7 -13.040 -9.576 1.533 1.00100.00 H new ATOM 0 HG23 THR A 7 -12.178 -9.089 3.012 1.00100.00 H new ATOM 86 N THR A 8 -9.351 -7.095 -0.746 1.00100.00 N ATOM 87 CA THR A 8 -8.778 -6.158 -1.683 1.00100.00 C ATOM 88 C THR A 8 -9.640 -6.142 -2.930 1.00100.00 C ATOM 89 O THR A 8 -10.027 -7.187 -3.455 1.00100.00 O ATOM 90 CB THR A 8 -7.336 -6.491 -2.021 1.00100.00 C ATOM 91 OG1 THR A 8 -6.595 -6.625 -0.835 1.00100.00 O ATOM 92 CG2 THR A 8 -6.684 -5.414 -2.881 1.00100.00 C ATOM 0 H THR A 8 -8.811 -7.952 -0.626 1.00100.00 H new ATOM 0 HA THR A 8 -8.760 -5.169 -1.226 1.00100.00 H new ATOM 0 HB THR A 8 -7.342 -7.423 -2.586 1.00100.00 H new ATOM 0 HG1 THR A 8 -6.862 -7.447 -0.373 1.00100.00 H new ATOM 0 HG21 THR A 8 -5.653 -5.696 -3.097 1.00100.00 H new ATOM 0 HG22 THR A 8 -7.236 -5.311 -3.815 1.00100.00 H new ATOM 0 HG23 THR A 8 -6.696 -4.464 -2.346 1.00100.00 H new ATOM 100 N MET A 9 -9.974 -4.914 -3.393 1.00100.00 N ATOM 101 CA MET A 9 -10.777 -4.666 -4.569 1.00100.00 C ATOM 102 C MET A 9 -9.923 -4.510 -5.807 1.00100.00 C ATOM 103 O MET A 9 -10.453 -4.430 -6.918 1.00100.00 O ATOM 104 CB MET A 9 -11.622 -3.381 -4.442 1.00100.00 C ATOM 105 CG MET A 9 -12.907 -3.621 -3.653 1.00100.00 C ATOM 106 SD MET A 9 -12.692 -4.024 -1.904 1.00100.00 S ATOM 107 CE MET A 9 -11.985 -2.463 -1.320 1.00100.00 C ATOM 0 H MET A 9 -9.673 -4.056 -2.930 1.00100.00 H new ATOM 0 HA MET A 9 -11.429 -5.535 -4.657 1.00100.00 H new ATOM 0 HB2 MET A 9 -11.033 -2.606 -3.950 1.00100.00 H new ATOM 0 HB3 MET A 9 -11.870 -3.010 -5.436 1.00100.00 H new ATOM 0 HG2 MET A 9 -13.529 -2.729 -3.727 1.00100.00 H new ATOM 0 HG3 MET A 9 -13.457 -4.433 -4.129 1.00100.00 H new ATOM 0 HE1 MET A 9 -12.446 -2.187 -0.371 1.00100.00 H new ATOM 0 HE2 MET A 9 -10.910 -2.580 -1.181 1.00100.00 H new ATOM 0 HE3 MET A 9 -12.173 -1.681 -2.056 1.00100.00 H new ATOM 117 N GLU A 10 -8.581 -4.620 -5.646 1.00100.00 N ATOM 118 CA GLU A 10 -7.559 -4.503 -6.658 1.00100.00 C ATOM 119 C GLU A 10 -7.578 -3.175 -7.373 1.00100.00 C ATOM 120 O GLU A 10 -7.304 -3.073 -8.571 1.00100.00 O ATOM 121 CB GLU A 10 -7.534 -5.712 -7.629 1.00100.00 C ATOM 122 CG GLU A 10 -7.402 -7.007 -6.828 1.00100.00 C ATOM 123 CD GLU A 10 -7.344 -8.232 -7.732 1.00100.00 C ATOM 124 OE1 GLU A 10 -7.950 -8.171 -8.824 1.00100.00 O1- ATOM 125 OE2 GLU A 10 -6.698 -9.216 -7.308 1.00100.00 O ATOM 0 H GLU A 10 -8.178 -4.807 -4.728 1.00100.00 H new ATOM 0 HA GLU A 10 -6.611 -4.530 -6.121 1.00100.00 H new ATOM 0 HB2 GLU A 10 -8.446 -5.732 -8.225 1.00100.00 H new ATOM 0 HB3 GLU A 10 -6.701 -5.616 -8.325 1.00100.00 H new ATOM 0 HG2 GLU A 10 -6.501 -6.965 -6.216 1.00100.00 H new ATOM 0 HG3 GLU A 10 -8.247 -7.099 -6.146 1.00100.00 H new ATOM 132 N GLN A 11 -7.895 -2.108 -6.602 1.00100.00 N ATOM 133 CA GLN A 11 -7.936 -0.760 -7.097 1.00100.00 C ATOM 134 C GLN A 11 -6.980 0.120 -6.317 1.00100.00 C ATOM 135 O GLN A 11 -7.169 1.335 -6.237 1.00100.00 O ATOM 136 CB GLN A 11 -9.365 -0.158 -7.172 1.00100.00 C ATOM 137 CG GLN A 11 -10.092 -0.218 -5.835 1.00100.00 C ATOM 138 CD GLN A 11 -11.478 0.407 -5.942 1.00100.00 C ATOM 139 OE1 GLN A 11 -11.610 1.559 -6.342 1.00100.00 O ATOM 140 NE2 GLN A 11 -12.512 -0.356 -5.580 1.00100.00 N ATOM 0 H GLN A 11 -8.128 -2.186 -5.612 1.00100.00 H new ATOM 0 HA GLN A 11 -7.602 -0.799 -8.134 1.00100.00 H new ATOM 0 HB2 GLN A 11 -9.302 0.879 -7.502 1.00100.00 H new ATOM 0 HB3 GLN A 11 -9.944 -0.697 -7.922 1.00100.00 H new ATOM 0 HG2 GLN A 11 -10.180 -1.255 -5.510 1.00100.00 H new ATOM 0 HG3 GLN A 11 -9.510 0.305 -5.076 1.00100.00 H new ATOM 0 HE21 GLN A 11 -12.353 -1.309 -5.253 1.00100.00 H new ATOM 0 HE22 GLN A 11 -13.461 0.014 -5.630 1.00100.00 H new ATOM 149 N GLU A 12 -5.912 -0.496 -5.740 1.00100.00 N ATOM 150 CA GLU A 12 -4.871 0.150 -4.969 1.00100.00 C ATOM 151 C GLU A 12 -5.340 1.012 -3.822 1.00100.00 C ATOM 152 O GLU A 12 -4.990 2.190 -3.713 1.00100.00 O ATOM 153 CB GLU A 12 -3.835 0.880 -5.858 1.00100.00 C ATOM 154 CG GLU A 12 -3.130 -0.101 -6.792 1.00100.00 C ATOM 155 CD GLU A 12 -2.056 0.589 -7.627 1.00100.00 C ATOM 156 OE1 GLU A 12 -1.898 1.819 -7.467 1.00100.00 O1- ATOM 157 OE2 GLU A 12 -1.405 -0.133 -8.413 1.00100.00 O ATOM 0 H GLU A 12 -5.768 -1.503 -5.817 1.00100.00 H new ATOM 0 HA GLU A 12 -4.366 -0.685 -4.483 1.00100.00 H new ATOM 0 HB2 GLU A 12 -4.333 1.652 -6.444 1.00100.00 H new ATOM 0 HB3 GLU A 12 -3.100 1.382 -5.229 1.00100.00 H new ATOM 0 HG2 GLU A 12 -2.677 -0.901 -6.206 1.00100.00 H new ATOM 0 HG3 GLU A 12 -3.862 -0.565 -7.452 1.00100.00 H new ATOM 164 N ILE A 13 -6.183 0.414 -2.947 1.00100.00 N ATOM 165 CA ILE A 13 -6.714 1.128 -1.814 1.00100.00 C ATOM 166 C ILE A 13 -6.054 0.717 -0.525 1.00100.00 C ATOM 167 O ILE A 13 -6.036 -0.454 -0.142 1.00100.00 O ATOM 168 CB ILE A 13 -8.235 1.041 -1.660 1.00100.00 C ATOM 169 CG1 ILE A 13 -8.797 -0.379 -1.474 1.00100.00 C ATOM 170 CG2 ILE A 13 -8.863 1.728 -2.871 1.00100.00 C ATOM 171 CD1 ILE A 13 -8.492 -1.363 -2.606 1.00100.00 C ATOM 0 H ILE A 13 -6.494 -0.554 -3.023 1.00100.00 H new ATOM 0 HA ILE A 13 -6.479 2.170 -2.029 1.00100.00 H new ATOM 0 HB ILE A 13 -8.496 1.543 -0.729 1.00100.00 H new ATOM 0 HG12 ILE A 13 -8.402 -0.788 -0.544 1.00100.00 H new ATOM 0 HG13 ILE A 13 -9.879 -0.310 -1.358 1.00100.00 H new ATOM 0 HG21 ILE A 13 -9.949 1.683 -2.792 1.00100.00 H new ATOM 0 HG22 ILE A 13 -8.544 2.770 -2.904 1.00100.00 H new ATOM 0 HG23 ILE A 13 -8.544 1.222 -3.782 1.00100.00 H new ATOM 0 HD11 ILE A 13 -8.933 -2.332 -2.374 1.00100.00 H new ATOM 0 HD12 ILE A 13 -8.912 -0.986 -3.539 1.00100.00 H new ATOM 0 HD13 ILE A 13 -7.413 -1.472 -2.713 1.00100.00 H new ATOM 183 N CYS A 14 -5.435 1.724 0.120 1.00100.00 N ATOM 184 CA CYS A 14 -4.744 1.657 1.388 1.00100.00 C ATOM 185 C CYS A 14 -4.513 3.063 1.864 1.00100.00 C ATOM 186 O CYS A 14 -4.903 4.030 1.201 1.00100.00 O ATOM 187 CB CYS A 14 -3.370 0.958 1.386 1.00100.00 C ATOM 188 SG CYS A 14 -3.583 -0.788 0.998 1.00100.00 S ATOM 0 H CYS A 14 -5.413 2.665 -0.273 1.00100.00 H new ATOM 0 HA CYS A 14 -5.390 1.055 2.027 1.00100.00 H new ATOM 0 HB2 CYS A 14 -2.713 1.427 0.653 1.00100.00 H new ATOM 0 HB3 CYS A 14 -2.892 1.069 2.359 1.00100.00 H new ATOM 0 HG CYS A 14 -3.269 -1.505 2.036 1.00100.00 H new ATOM 193 N ALA A 15 -3.914 3.205 3.078 1.00100.00 N ATOM 194 CA ALA A 15 -3.552 4.485 3.648 1.00100.00 C ATOM 195 C ALA A 15 -2.539 5.095 2.701 1.00100.00 C ATOM 196 O ALA A 15 -2.604 6.285 2.388 1.00100.00 O ATOM 197 CB ALA A 15 -2.888 4.350 5.033 1.00100.00 C ATOM 0 H ALA A 15 -3.677 2.413 3.675 1.00100.00 H new ATOM 0 HA ALA A 15 -4.451 5.088 3.776 1.00100.00 H new ATOM 0 HB1 ALA A 15 -2.637 5.340 5.414 1.00100.00 H new ATOM 0 HB2 ALA A 15 -3.577 3.860 5.721 1.00100.00 H new ATOM 0 HB3 ALA A 15 -1.980 3.754 4.944 1.00100.00 H new ATOM 203 N HIS A 16 -1.586 4.252 2.228 1.00100.00 N ATOM 204 CA HIS A 16 -0.571 4.610 1.276 1.00100.00 C ATOM 205 C HIS A 16 -1.086 4.269 -0.110 1.00100.00 C ATOM 206 O HIS A 16 -2.247 3.892 -0.283 1.00100.00 O ATOM 207 CB HIS A 16 0.816 4.015 1.599 1.00100.00 C ATOM 208 CG HIS A 16 1.347 4.533 2.906 1.00100.00 C ATOM 209 ND1 HIS A 16 2.013 5.720 3.097 1.00100.00 N ATOM 210 CD2 HIS A 16 1.201 3.935 4.126 1.00100.00 C ATOM 211 CE1 HIS A 16 2.274 5.824 4.413 1.00100.00 C ATOM 212 NE2 HIS A 16 1.800 4.762 5.083 1.00100.00 N ATOM 0 H HIS A 16 -1.524 3.278 2.525 1.00100.00 H new ATOM 0 HA HIS A 16 -0.387 5.683 1.328 1.00100.00 H new ATOM 0 HB2 HIS A 16 0.746 2.928 1.639 1.00100.00 H new ATOM 0 HB3 HIS A 16 1.514 4.261 0.799 1.00100.00 H new ATOM 0 HD1 HIS A 16 2.263 6.396 2.375 1.00100.00 H new ATOM 0 HD2 HIS A 16 0.711 2.992 4.318 1.00100.00 H new ATOM 0 HE1 HIS A 16 2.796 6.652 4.870 1.00100.00 H new ATOM 220 N SER A 17 -0.231 4.419 -1.143 1.00100.00 N ATOM 221 CA SER A 17 -0.577 4.202 -2.522 1.00100.00 C ATOM 222 C SER A 17 -1.049 2.848 -2.983 1.00100.00 C ATOM 223 O SER A 17 -2.013 2.784 -3.745 1.00100.00 O ATOM 224 CB SER A 17 0.581 4.632 -3.451 1.00100.00 C ATOM 225 OG SER A 17 1.722 3.844 -3.192 1.00100.00 O ATOM 0 H SER A 17 0.740 4.703 -1.014 1.00100.00 H new ATOM 0 HA SER A 17 -1.470 4.823 -2.590 1.00100.00 H new ATOM 0 HB2 SER A 17 0.282 4.523 -4.494 1.00100.00 H new ATOM 0 HB3 SER A 17 0.813 5.686 -3.294 1.00100.00 H new ATOM 0 HG SER A 17 2.452 4.120 -3.785 1.00100.00 H new ATOM 231 N MET A 18 -0.402 1.751 -2.535 1.00100.00 N ATOM 232 CA MET A 18 -0.739 0.415 -2.975 1.00100.00 C ATOM 233 C MET A 18 -1.870 -0.300 -2.273 1.00100.00 C ATOM 234 O MET A 18 -2.724 0.344 -1.669 1.00100.00 O ATOM 235 CB MET A 18 0.502 -0.489 -3.099 1.00100.00 C ATOM 236 CG MET A 18 1.543 0.108 -4.040 1.00100.00 C ATOM 237 SD MET A 18 0.986 0.194 -5.763 1.00100.00 S ATOM 238 CE MET A 18 0.719 -1.574 -6.075 1.00100.00 C ATOM 0 H MET A 18 0.363 1.785 -1.861 1.00100.00 H new ATOM 0 HA MET A 18 -1.156 0.611 -3.963 1.00100.00 H new ATOM 0 HB2 MET A 18 0.944 -0.637 -2.114 1.00100.00 H new ATOM 0 HB3 MET A 18 0.202 -1.471 -3.464 1.00100.00 H new ATOM 0 HG2 MET A 18 1.800 1.111 -3.698 1.00100.00 H new ATOM 0 HG3 MET A 18 2.454 -0.489 -3.989 1.00100.00 H new ATOM 0 HE1 MET A 18 0.792 -1.770 -7.145 1.00100.00 H new ATOM 0 HE2 MET A 18 1.476 -2.155 -5.548 1.00100.00 H new ATOM 0 HE3 MET A 18 -0.271 -1.861 -5.720 1.00100.00 H new ATOM 248 N THR A 19 -2.114 -1.563 -2.720 1.00100.00 N ATOM 249 CA THR A 19 -3.144 -2.467 -2.249 1.00100.00 C ATOM 250 C THR A 19 -2.842 -3.005 -0.874 1.00100.00 C ATOM 251 O THR A 19 -1.727 -2.863 -0.369 1.00100.00 O ATOM 252 CB THR A 19 -3.344 -3.681 -3.145 1.00100.00 C ATOM 253 OG1 THR A 19 -2.138 -4.403 -3.235 1.00100.00 O ATOM 254 CG2 THR A 19 -3.798 -3.260 -4.540 1.00100.00 C ATOM 0 H THR A 19 -1.552 -1.980 -3.462 1.00100.00 H new ATOM 0 HA THR A 19 -4.045 -1.854 -2.247 1.00100.00 H new ATOM 0 HB THR A 19 -4.119 -4.311 -2.708 1.00100.00 H new ATOM 0 HG1 THR A 19 -2.267 -5.186 -3.811 1.00100.00 H new ATOM 0 HG21 THR A 19 -3.934 -4.145 -5.161 1.00100.00 H new ATOM 0 HG22 THR A 19 -4.742 -2.719 -4.468 1.00100.00 H new ATOM 0 HG23 THR A 19 -3.043 -2.614 -4.989 1.00100.00 H new ATOM 262 N PHE A 20 -3.861 -3.649 -0.240 1.00100.00 N ATOM 263 CA PHE A 20 -3.766 -4.234 1.083 1.00100.00 C ATOM 264 C PHE A 20 -2.700 -5.296 1.095 1.00100.00 C ATOM 265 O PHE A 20 -1.926 -5.393 2.046 1.00100.00 O ATOM 266 CB PHE A 20 -5.075 -4.886 1.571 1.00100.00 C ATOM 267 CG PHE A 20 -6.135 -3.847 1.842 1.00100.00 C ATOM 268 CD1 PHE A 20 -5.955 -2.935 2.892 1.00100.00 C ATOM 269 CD2 PHE A 20 -7.276 -3.764 1.033 1.00100.00 C ATOM 270 CE1 PHE A 20 -6.915 -1.944 3.134 1.00100.00 C ATOM 271 CE2 PHE A 20 -8.238 -2.777 1.277 1.00100.00 C ATOM 272 CZ PHE A 20 -8.057 -1.865 2.326 1.00100.00 C ATOM 0 H PHE A 20 -4.782 -3.766 -0.663 1.00100.00 H new ATOM 0 HA PHE A 20 -3.531 -3.407 1.753 1.00100.00 H new ATOM 0 HB2 PHE A 20 -5.435 -5.590 0.821 1.00100.00 H new ATOM 0 HB3 PHE A 20 -4.883 -5.458 2.479 1.00100.00 H new ATOM 0 HD1 PHE A 20 -5.075 -2.997 3.515 1.00100.00 H new ATOM 0 HD2 PHE A 20 -7.413 -4.462 0.221 1.00100.00 H new ATOM 0 HE1 PHE A 20 -6.775 -1.242 3.942 1.00100.00 H new ATOM 0 HE2 PHE A 20 -9.120 -2.718 0.657 1.00100.00 H new ATOM 0 HZ PHE A 20 -8.798 -1.101 2.511 1.00100.00 H new ATOM 282 N GLU A 21 -2.617 -6.086 -0.001 1.00100.00 N ATOM 283 CA GLU A 21 -1.655 -7.143 -0.203 1.00100.00 C ATOM 284 C GLU A 21 -0.260 -6.560 -0.196 1.00100.00 C ATOM 285 O GLU A 21 0.663 -7.147 0.369 1.00100.00 O ATOM 286 CB GLU A 21 -1.846 -7.813 -1.578 1.00100.00 C ATOM 287 CG GLU A 21 -3.252 -8.382 -1.738 1.00100.00 C ATOM 288 CD GLU A 21 -3.433 -9.042 -3.102 1.00100.00 C ATOM 289 OE1 GLU A 21 -2.777 -8.574 -4.058 1.00100.00 O1- ATOM 290 OE2 GLU A 21 -4.233 -10.000 -3.165 1.00100.00 O ATOM 0 H GLU A 21 -3.255 -5.983 -0.790 1.00100.00 H new ATOM 0 HA GLU A 21 -1.796 -7.872 0.595 1.00100.00 H new ATOM 0 HB2 GLU A 21 -1.656 -7.085 -2.367 1.00100.00 H new ATOM 0 HB3 GLU A 21 -1.114 -8.612 -1.698 1.00100.00 H new ATOM 0 HG2 GLU A 21 -3.443 -9.111 -0.951 1.00100.00 H new ATOM 0 HG3 GLU A 21 -3.985 -7.584 -1.618 1.00100.00 H new ATOM 297 N GLU A 22 -0.106 -5.363 -0.809 1.00100.00 N ATOM 298 CA GLU A 22 1.138 -4.653 -0.937 1.00100.00 C ATOM 299 C GLU A 22 1.366 -3.669 0.204 1.00100.00 C ATOM 300 O GLU A 22 2.336 -2.905 0.164 1.00100.00 O ATOM 301 CB GLU A 22 1.184 -3.895 -2.282 1.00100.00 C ATOM 302 CG GLU A 22 0.975 -4.813 -3.488 1.00100.00 C ATOM 303 CD GLU A 22 2.104 -5.820 -3.641 1.00100.00 C ATOM 304 OE1 GLU A 22 3.176 -5.403 -4.132 1.00100.00 O1- ATOM 305 OE2 GLU A 22 1.870 -6.991 -3.275 1.00100.00 O ATOM 0 H GLU A 22 -0.889 -4.867 -1.236 1.00100.00 H new ATOM 0 HA GLU A 22 1.933 -5.398 -0.899 1.00100.00 H new ATOM 0 HB2 GLU A 22 0.417 -3.120 -2.284 1.00100.00 H new ATOM 0 HB3 GLU A 22 2.146 -3.391 -2.377 1.00100.00 H new ATOM 0 HG2 GLU A 22 0.029 -5.343 -3.380 1.00100.00 H new ATOM 0 HG3 GLU A 22 0.902 -4.211 -4.393 1.00100.00 H new ATOM 312 N CYS A 23 0.515 -3.691 1.279 1.00100.00 N ATOM 313 CA CYS A 23 0.655 -2.788 2.406 1.00100.00 C ATOM 314 C CYS A 23 1.988 -2.885 3.115 1.00100.00 C ATOM 315 O CYS A 23 2.539 -1.813 3.387 1.00100.00 O ATOM 316 CB CYS A 23 -0.399 -2.917 3.536 1.00100.00 C ATOM 317 SG CYS A 23 -1.943 -2.105 3.101 1.00100.00 S ATOM 0 H CYS A 23 -0.269 -4.338 1.362 1.00100.00 H new ATOM 0 HA CYS A 23 0.526 -1.838 1.887 1.00100.00 H new ATOM 0 HB2 CYS A 23 -0.587 -3.971 3.740 1.00100.00 H new ATOM 0 HB3 CYS A 23 -0.004 -2.481 4.453 1.00100.00 H new ATOM 0 HG CYS A 23 -1.793 -1.456 1.985 1.00100.00 H new ATOM 322 N PRO A 24 2.576 -4.090 3.435 1.00100.00 N ATOM 323 CA PRO A 24 3.867 -4.157 4.087 1.00100.00 C ATOM 324 C PRO A 24 4.957 -3.520 3.261 1.00100.00 C ATOM 325 O PRO A 24 5.859 -2.916 3.843 1.00100.00 O ATOM 326 CB PRO A 24 4.119 -5.629 4.418 1.00100.00 C ATOM 327 CG PRO A 24 3.263 -6.350 3.376 1.00100.00 C ATOM 328 CD PRO A 24 2.066 -5.421 3.172 1.00100.00 C ATOM 0 HA PRO A 24 3.872 -3.575 5.008 1.00100.00 H new ATOM 0 HB2 PRO A 24 5.173 -5.891 4.329 1.00100.00 H new ATOM 0 HB3 PRO A 24 3.814 -5.875 5.435 1.00100.00 H new ATOM 0 HG2 PRO A 24 3.811 -6.504 2.447 1.00100.00 H new ATOM 0 HG3 PRO A 24 2.950 -7.333 3.728 1.00100.00 H new ATOM 0 HD2 PRO A 24 1.673 -5.500 2.158 1.00100.00 H new ATOM 0 HD3 PRO A 24 1.251 -5.673 3.850 1.00100.00 H new ATOM 336 N LYS A 25 4.878 -3.650 1.915 1.00100.00 N ATOM 337 CA LYS A 25 5.814 -3.092 0.968 1.00100.00 C ATOM 338 C LYS A 25 5.764 -1.588 0.987 1.00100.00 C ATOM 339 O LYS A 25 6.804 -0.929 0.929 1.00100.00 O ATOM 340 CB LYS A 25 5.559 -3.608 -0.450 1.00100.00 C ATOM 341 CG LYS A 25 5.749 -5.123 -0.483 1.00100.00 C ATOM 342 CD LYS A 25 5.440 -5.630 -1.887 1.00100.00 C ATOM 343 CE LYS A 25 5.602 -7.146 -1.940 1.00100.00 C ATOM 344 NZ LYS A 25 5.246 -7.663 -3.270 1.00100.00 N1+ ATOM 0 H LYS A 25 4.125 -4.170 1.464 1.00100.00 H new ATOM 0 HA LYS A 25 6.810 -3.416 1.271 1.00100.00 H new ATOM 0 HB2 LYS A 25 4.548 -3.351 -0.766 1.00100.00 H new ATOM 0 HB3 LYS A 25 6.243 -3.130 -1.151 1.00100.00 H new ATOM 0 HG2 LYS A 25 6.771 -5.381 -0.206 1.00100.00 H new ATOM 0 HG3 LYS A 25 5.092 -5.601 0.243 1.00100.00 H new ATOM 0 HD2 LYS A 25 4.423 -5.354 -2.167 1.00100.00 H new ATOM 0 HD3 LYS A 25 6.108 -5.159 -2.608 1.00100.00 H new ATOM 0 HE2 LYS A 25 6.632 -7.415 -1.704 1.00100.00 H new ATOM 0 HE3 LYS A 25 4.970 -7.610 -1.183 1.00100.00 H new ATOM 0 HZ1 LYS A 25 4.825 -8.609 -3.173 1.00100.00 H new ATOM 0 HZ2 LYS A 25 4.561 -7.023 -3.719 1.00100.00 H new ATOM 0 HZ3 LYS A 25 6.101 -7.723 -3.859 1.00100.00 H new ATOM 358 N CYS A 26 4.534 -1.028 1.113 1.00100.00 N ATOM 359 CA CYS A 26 4.258 0.392 1.183 1.00100.00 C ATOM 360 C CYS A 26 4.732 0.971 2.491 1.00100.00 C ATOM 361 O CYS A 26 4.779 2.196 2.636 1.00100.00 O ATOM 362 CB CYS A 26 2.755 0.712 1.155 1.00100.00 C ATOM 363 SG CYS A 26 2.175 0.524 -0.532 1.00100.00 S ATOM 0 H CYS A 26 3.687 -1.594 1.169 1.00100.00 H new ATOM 0 HA CYS A 26 4.769 0.812 0.317 1.00100.00 H new ATOM 0 HB2 CYS A 26 2.211 0.042 1.821 1.00100.00 H new ATOM 0 HB3 CYS A 26 2.576 1.728 1.508 1.00100.00 H new ATOM 0 HG CYS A 26 2.287 1.658 -1.158 1.00100.00 H new ATOM 369 N SER A 27 5.130 0.089 3.453 1.00100.00 N ATOM 370 CA SER A 27 5.560 0.405 4.787 1.00100.00 C ATOM 371 C SER A 27 4.410 1.072 5.500 1.00100.00 C ATOM 372 O SER A 27 4.572 2.015 6.276 1.00100.00 O ATOM 373 CB SER A 27 6.860 1.249 4.817 1.00100.00 C ATOM 374 OG SER A 27 7.892 0.555 4.154 1.00100.00 O ATOM 0 H SER A 27 5.149 -0.915 3.275 1.00100.00 H new ATOM 0 HA SER A 27 5.827 -0.513 5.310 1.00100.00 H new ATOM 0 HB2 SER A 27 6.690 2.213 4.337 1.00100.00 H new ATOM 0 HB3 SER A 27 7.149 1.452 5.848 1.00100.00 H new ATOM 0 HG SER A 27 8.712 1.091 4.173 1.00100.00 H new ATOM 380 N ALA A 28 3.191 0.535 5.220 1.00100.00 N ATOM 381 CA ALA A 28 1.949 0.978 5.783 1.00100.00 C ATOM 382 C ALA A 28 1.920 0.750 7.253 1.00100.00 C ATOM 383 O ALA A 28 1.442 1.608 7.988 1.00100.00 O ATOM 384 CB ALA A 28 0.711 0.301 5.174 1.00100.00 C ATOM 0 H ALA A 28 3.076 -0.243 4.571 1.00100.00 H new ATOM 0 HA ALA A 28 1.900 2.041 5.549 1.00100.00 H new ATOM 0 HB1 ALA A 28 -0.188 0.689 5.652 1.00100.00 H new ATOM 0 HB2 ALA A 28 0.672 0.509 4.105 1.00100.00 H new ATOM 0 HB3 ALA A 28 0.770 -0.776 5.333 1.00100.00 H new ATOM 390 N LEU A 29 2.447 -0.411 7.711 1.00100.00 N ATOM 391 CA LEU A 29 2.493 -0.771 9.107 1.00100.00 C ATOM 392 C LEU A 29 3.340 0.230 9.866 1.00100.00 C ATOM 393 O LEU A 29 2.950 0.705 10.933 1.00100.00 O ATOM 394 CB LEU A 29 3.119 -2.170 9.292 1.00100.00 C ATOM 395 CG LEU A 29 2.378 -3.228 8.470 1.00100.00 C ATOM 396 CD1 LEU A 29 3.073 -4.577 8.653 1.00100.00 C ATOM 397 CD2 LEU A 29 0.922 -3.351 8.917 1.00100.00 C ATOM 0 H LEU A 29 2.851 -1.117 7.096 1.00100.00 H new ATOM 0 HA LEU A 29 1.471 -0.775 9.487 1.00100.00 H new ATOM 0 HB2 LEU A 29 4.167 -2.143 8.993 1.00100.00 H new ATOM 0 HB3 LEU A 29 3.095 -2.444 10.347 1.00100.00 H new ATOM 0 HG LEU A 29 2.394 -2.928 7.422 1.00100.00 H new ATOM 0 HD11 LEU A 29 2.552 -5.337 8.071 1.00100.00 H new ATOM 0 HD12 LEU A 29 4.106 -4.504 8.312 1.00100.00 H new ATOM 0 HD13 LEU A 29 3.058 -4.854 9.707 1.00100.00 H new ATOM 0 HD21 LEU A 29 0.420 -4.109 8.316 1.00100.00 H new ATOM 0 HD22 LEU A 29 0.887 -3.639 9.968 1.00100.00 H new ATOM 0 HD23 LEU A 29 0.419 -2.393 8.786 1.00100.00 H new ATOM 409 N GLN A 30 4.520 0.561 9.290 1.00100.00 N ATOM 410 CA GLN A 30 5.502 1.491 9.791 1.00100.00 C ATOM 411 C GLN A 30 5.029 2.918 9.846 1.00100.00 C ATOM 412 O GLN A 30 5.328 3.619 10.814 1.00100.00 O ATOM 413 CB GLN A 30 6.786 1.488 8.942 1.00100.00 C ATOM 414 CG GLN A 30 7.400 0.092 8.877 1.00100.00 C ATOM 415 CD GLN A 30 8.632 0.097 7.981 1.00100.00 C ATOM 416 OE1 GLN A 30 9.560 0.871 8.203 1.00100.00 O ATOM 417 NE2 GLN A 30 8.635 -0.766 6.962 1.00100.00 N ATOM 0 H GLN A 30 4.809 0.145 8.405 1.00100.00 H new ATOM 0 HA GLN A 30 5.691 1.136 10.804 1.00100.00 H new ATOM 0 HB2 GLN A 30 6.560 1.836 7.934 1.00100.00 H new ATOM 0 HB3 GLN A 30 7.507 2.186 9.366 1.00100.00 H new ATOM 0 HG2 GLN A 30 7.672 -0.240 9.879 1.00100.00 H new ATOM 0 HG3 GLN A 30 6.667 -0.618 8.494 1.00100.00 H new ATOM 0 HE21 GLN A 30 7.840 -1.389 6.819 1.00100.00 H new ATOM 0 HE22 GLN A 30 9.432 -0.802 6.327 1.00100.00 H new ATOM 426 N TYR A 31 4.258 3.356 8.813 1.00100.00 N ATOM 427 CA TYR A 31 3.751 4.704 8.620 1.00100.00 C ATOM 428 C TYR A 31 4.809 5.702 8.207 1.00100.00 C ATOM 429 O TYR A 31 4.550 6.907 8.141 1.00100.00 O ATOM 430 CB TYR A 31 2.915 5.322 9.779 1.00100.00 C ATOM 431 CG TYR A 31 1.659 4.527 10.049 1.00100.00 C ATOM 432 CD1 TYR A 31 0.579 4.621 9.161 1.00100.00 C ATOM 433 CD2 TYR A 31 1.587 3.674 11.159 1.00100.00 C ATOM 434 CE1 TYR A 31 -0.583 3.870 9.383 1.00100.00 C ATOM 435 CE2 TYR A 31 0.428 2.920 11.391 1.00100.00 C ATOM 436 CZ TYR A 31 -0.664 3.017 10.502 1.00100.00 C ATOM 437 OH TYR A 31 -1.791 2.282 10.722 1.00100.00 O ATOM 0 H TYR A 31 3.969 2.728 8.063 1.00100.00 H new ATOM 0 HA TYR A 31 3.056 4.528 7.799 1.00100.00 H new ATOM 0 HB2 TYR A 31 3.522 5.362 10.684 1.00100.00 H new ATOM 0 HB3 TYR A 31 2.649 6.349 9.528 1.00100.00 H new ATOM 0 HD1 TYR A 31 0.642 5.274 8.303 1.00100.00 H new ATOM 0 HD2 TYR A 31 2.425 3.598 11.836 1.00100.00 H new ATOM 0 HE1 TYR A 31 -1.415 3.945 8.698 1.00100.00 H new ATOM 0 HE2 TYR A 31 0.371 2.266 12.249 1.00100.00 H new ATOM 0 HH TYR A 31 -1.679 1.747 11.536 1.00100.00 H new ATOM 447 N ARG A 32 6.019 5.202 7.877 1.00100.00 N ATOM 448 CA ARG A 32 7.140 5.974 7.410 1.00100.00 C ATOM 449 C ARG A 32 7.250 5.446 6.007 1.00100.00 C ATOM 450 O ARG A 32 7.395 4.232 5.832 1.00100.00 O ATOM 451 CB ARG A 32 8.429 5.620 8.170 1.00100.00 C ATOM 452 CG ARG A 32 9.600 6.390 7.562 1.00100.00 C ATOM 453 CD ARG A 32 10.890 6.072 8.311 1.00100.00 C ATOM 454 NE ARG A 32 12.009 6.835 7.756 1.00100.00 N ATOM 455 CZ ARG A 32 13.275 6.725 8.184 1.00100.00 C ATOM 456 NH1 ARG A 32 13.589 5.868 9.165 1.00100.00 N1+ ATOM 457 NH2 ARG A 32 14.231 7.481 7.627 1.00100.00 N ATOM 0 H ARG A 32 6.227 4.205 7.939 1.00100.00 H new ATOM 0 HA ARG A 32 7.012 7.051 7.520 1.00100.00 H new ATOM 0 HB2 ARG A 32 8.323 5.870 9.226 1.00100.00 H new ATOM 0 HB3 ARG A 32 8.615 4.548 8.114 1.00100.00 H new ATOM 0 HG2 ARG A 32 9.709 6.128 6.510 1.00100.00 H new ATOM 0 HG3 ARG A 32 9.401 7.461 7.605 1.00100.00 H new ATOM 0 HD2 ARG A 32 10.771 6.308 9.368 1.00100.00 H new ATOM 0 HD3 ARG A 32 11.102 5.005 8.245 1.00100.00 H new ATOM 0 HE ARG A 32 11.814 7.490 6.998 1.00100.00 H new ATOM 0 HH11 ARG A 32 12.863 5.293 9.592 1.00100.00 H new ATOM 0 HH12 ARG A 32 14.554 5.790 9.485 1.00100.00 H new ATOM 0 HH21 ARG A 32 13.994 8.136 6.882 1.00100.00 H new ATOM 0 HH22 ARG A 32 15.196 7.402 7.948 1.00100.00 H new ATOM 471 N ASN A 33 7.217 6.331 4.975 1.00100.00 N ATOM 472 CA ASN A 33 7.253 5.802 3.636 1.00100.00 C ATOM 473 C ASN A 33 8.656 5.843 3.122 1.00100.00 C ATOM 474 O ASN A 33 9.283 6.901 3.041 1.00100.00 O ATOM 475 CB ASN A 33 6.290 6.517 2.649 1.00100.00 C ATOM 476 CG ASN A 33 6.146 5.768 1.328 1.00100.00 C ATOM 477 OD1 ASN A 33 6.972 4.927 0.982 1.00100.00 O ATOM 478 ND2 ASN A 33 5.079 6.071 0.586 1.00100.00 N ATOM 0 H ASN A 33 7.169 7.346 5.058 1.00100.00 H new ATOM 0 HA ASN A 33 6.899 4.773 3.696 1.00100.00 H new ATOM 0 HB2 ASN A 33 5.309 6.620 3.114 1.00100.00 H new ATOM 0 HB3 ASN A 33 6.657 7.524 2.454 1.00100.00 H new ATOM 0 HD21 ASN A 33 4.926 5.598 -0.305 1.00100.00 H new ATOM 0 HD22 ASN A 33 4.416 6.776 0.909 1.00100.00 H new ATOM 485 N GLY A 34 9.157 4.633 2.785 1.00100.00 N ATOM 486 CA GLY A 34 10.472 4.382 2.258 1.00100.00 C ATOM 487 C GLY A 34 10.713 5.020 0.915 1.00100.00 C ATOM 488 O GLY A 34 11.801 5.531 0.655 1.00100.00 O ATOM 0 H GLY A 34 8.610 3.778 2.887 1.00100.00 H new ATOM 0 HA2 GLY A 34 11.215 4.751 2.965 1.00100.00 H new ATOM 0 HA3 GLY A 34 10.621 3.306 2.172 1.00100.00 H new ATOM 571 N LYS A 39 11.802 14.009 -0.366 1.00100.00 N ATOM 572 CA LYS A 39 10.580 14.535 0.164 1.00100.00 C ATOM 573 C LYS A 39 10.936 15.908 0.589 1.00100.00 C ATOM 574 O LYS A 39 11.763 16.118 1.477 1.00100.00 O ATOM 575 CB LYS A 39 9.938 13.833 1.379 1.00100.00 C ATOM 576 CG LYS A 39 9.539 12.391 1.098 1.00100.00 C ATOM 577 CD LYS A 39 8.726 11.881 2.287 1.00100.00 C ATOM 578 CE LYS A 39 8.236 10.459 2.032 1.00100.00 C ATOM 579 NZ LYS A 39 7.467 9.966 3.186 1.00100.00 N1+ ATOM 0 HA LYS A 39 9.829 14.419 -0.617 1.00100.00 H new ATOM 0 HB2 LYS A 39 10.639 13.853 2.214 1.00100.00 H new ATOM 0 HB3 LYS A 39 9.056 14.393 1.690 1.00100.00 H new ATOM 0 HG2 LYS A 39 8.952 12.331 0.182 1.00100.00 H new ATOM 0 HG3 LYS A 39 10.425 11.773 0.950 1.00100.00 H new ATOM 0 HD2 LYS A 39 9.337 11.905 3.189 1.00100.00 H new ATOM 0 HD3 LYS A 39 7.875 12.539 2.461 1.00100.00 H new ATOM 0 HE2 LYS A 39 7.615 10.437 1.137 1.00100.00 H new ATOM 0 HE3 LYS A 39 9.086 9.803 1.846 1.00100.00 H new ATOM 0 HZ1 LYS A 39 7.823 9.030 3.466 1.00100.00 H new ATOM 0 HZ2 LYS A 39 7.571 10.628 3.981 1.00100.00 H new ATOM 0 HZ3 LYS A 39 6.462 9.891 2.927 1.00100.00 H new ATOM 593 N TYR A 40 10.309 16.875 -0.100 1.00100.00 N ATOM 594 CA TYR A 40 10.498 18.280 0.121 1.00100.00 C ATOM 595 C TYR A 40 10.003 18.729 1.460 1.00100.00 C ATOM 596 O TYR A 40 10.644 19.566 2.098 1.00100.00 O ATOM 597 CB TYR A 40 9.942 19.135 -1.038 1.00100.00 C ATOM 598 CG TYR A 40 10.614 18.767 -2.339 1.00100.00 C ATOM 599 CD1 TYR A 40 10.084 17.744 -3.139 1.00100.00 C ATOM 600 CD2 TYR A 40 11.816 19.391 -2.703 1.00100.00 C ATOM 601 CE1 TYR A 40 10.753 17.342 -4.302 1.00100.00 C ATOM 602 CE2 TYR A 40 12.491 18.997 -3.865 1.00100.00 C ATOM 603 CZ TYR A 40 11.965 17.964 -4.669 1.00100.00 C ATOM 604 OH TYR A 40 12.630 17.562 -5.790 1.00100.00 O ATOM 0 H TYR A 40 9.641 16.673 -0.844 1.00100.00 H new ATOM 0 HA TYR A 40 11.575 18.444 0.134 1.00100.00 H new ATOM 0 HB2 TYR A 40 8.866 18.986 -1.123 1.00100.00 H new ATOM 0 HB3 TYR A 40 10.101 20.192 -0.826 1.00100.00 H new ATOM 0 HD1 TYR A 40 9.158 17.265 -2.858 1.00100.00 H new ATOM 0 HD2 TYR A 40 12.222 20.178 -2.085 1.00100.00 H new ATOM 0 HE1 TYR A 40 10.341 16.556 -4.918 1.00100.00 H new ATOM 0 HE2 TYR A 40 13.414 19.484 -4.145 1.00100.00 H new ATOM 0 HH TYR A 40 13.445 18.096 -5.896 1.00100.00 H new ATOM 614 N ASP A 41 8.851 18.173 1.909 1.00100.00 N ATOM 615 CA ASP A 41 8.240 18.490 3.180 1.00100.00 C ATOM 616 C ASP A 41 9.149 18.121 4.322 1.00100.00 C ATOM 617 O ASP A 41 9.310 18.907 5.258 1.00100.00 O ATOM 618 CB ASP A 41 6.906 17.740 3.406 1.00100.00 C ATOM 619 CG ASP A 41 5.922 18.042 2.284 1.00100.00 C ATOM 620 OD1 ASP A 41 5.639 19.244 2.086 1.00100.00 O ATOM 621 OD2 ASP A 41 5.478 17.068 1.640 1.00100.00 O1- ATOM 0 H ASP A 41 8.328 17.481 1.372 1.00100.00 H new ATOM 0 HA ASP A 41 8.054 19.564 3.151 1.00100.00 H new ATOM 0 HB2 ASP A 41 7.090 16.667 3.456 1.00100.00 H new ATOM 0 HB3 ASP A 41 6.475 18.034 4.363 1.00100.00 H new ATOM 626 N GLU A 42 9.776 16.920 4.247 1.00100.00 N ATOM 627 CA GLU A 42 10.677 16.451 5.267 1.00100.00 C ATOM 628 C GLU A 42 12.037 17.047 5.081 1.00100.00 C ATOM 629 O GLU A 42 12.478 17.293 3.956 1.00100.00 O ATOM 630 CB GLU A 42 10.802 14.917 5.348 1.00100.00 C ATOM 631 CG GLU A 42 9.459 14.277 5.696 1.00100.00 C ATOM 632 CD GLU A 42 8.972 14.737 7.064 1.00100.00 C ATOM 633 OE1 GLU A 42 9.740 14.550 8.033 1.00100.00 O ATOM 634 OE2 GLU A 42 7.841 15.266 7.116 1.00100.00 O1- ATOM 0 H GLU A 42 9.655 16.270 3.470 1.00100.00 H new ATOM 0 HA GLU A 42 10.237 16.779 6.209 1.00100.00 H new ATOM 0 HB2 GLU A 42 11.159 14.527 4.395 1.00100.00 H new ATOM 0 HB3 GLU A 42 11.543 14.648 6.101 1.00100.00 H new ATOM 0 HG2 GLU A 42 8.721 14.537 4.937 1.00100.00 H new ATOM 0 HG3 GLU A 42 9.556 13.191 5.687 1.00100.00 H new ATOM 641 N GLU A 43 12.727 17.289 6.216 1.00100.00 N ATOM 642 CA GLU A 43 14.030 17.885 6.214 1.00100.00 C ATOM 643 C GLU A 43 15.058 16.805 6.320 1.00100.00 C ATOM 644 O GLU A 43 15.027 15.990 7.245 1.00100.00 O ATOM 645 CB GLU A 43 14.257 18.828 7.415 1.00100.00 C ATOM 646 CG GLU A 43 13.278 19.998 7.351 1.00100.00 C ATOM 647 CD GLU A 43 13.502 20.954 8.513 1.00100.00 C ATOM 648 OE1 GLU A 43 12.880 20.718 9.571 1.00100.00 O1- ATOM 649 OE2 GLU A 43 14.294 21.903 8.324 1.00100.00 O ATOM 0 H GLU A 43 12.374 17.067 7.147 1.00100.00 H new ATOM 0 HA GLU A 43 14.111 18.458 5.290 1.00100.00 H new ATOM 0 HB2 GLU A 43 14.123 18.281 8.348 1.00100.00 H new ATOM 0 HB3 GLU A 43 15.282 19.199 7.408 1.00100.00 H new ATOM 0 HG2 GLU A 43 13.401 20.530 6.408 1.00100.00 H new ATOM 0 HG3 GLU A 43 12.255 19.623 7.374 1.00100.00 H new ATOM 656 N TRP A 44 15.982 16.796 5.330 1.00100.00 N ATOM 657 CA TRP A 44 17.100 15.890 5.183 1.00100.00 C ATOM 658 C TRP A 44 16.690 14.434 5.240 1.00100.00 C ATOM 659 O TRP A 44 17.373 13.605 5.845 1.00100.00 O ATOM 660 CB TRP A 44 18.235 16.185 6.200 1.00100.00 C ATOM 661 CG TRP A 44 18.908 17.515 6.072 1.00100.00 C ATOM 662 CD1 TRP A 44 18.635 18.458 5.143 1.00100.00 C ATOM 663 CD2 TRP A 44 19.995 18.057 6.880 1.00100.00 C ATOM 664 NE1 TRP A 44 19.470 19.541 5.323 1.00100.00 N ATOM 665 CE2 TRP A 44 20.336 19.343 6.378 1.00100.00 C ATOM 666 CE3 TRP A 44 20.737 17.585 7.979 1.00100.00 C ATOM 667 CZ2 TRP A 44 21.357 20.120 6.936 1.00100.00 C ATOM 668 CZ3 TRP A 44 21.762 18.356 8.548 1.00100.00 C ATOM 669 CH2 TRP A 44 22.074 19.619 8.030 1.00100.00 C ATOM 0 H TRP A 44 15.946 17.476 4.571 1.00100.00 H new ATOM 0 HA TRP A 44 17.493 16.073 4.183 1.00100.00 H new ATOM 0 HB2 TRP A 44 17.823 16.105 7.206 1.00100.00 H new ATOM 0 HB3 TRP A 44 18.992 15.407 6.103 1.00100.00 H new ATOM 0 HD1 TRP A 44 17.878 18.376 4.377 1.00100.00 H new ATOM 0 HE1 TRP A 44 19.450 20.383 4.748 1.00100.00 H new ATOM 0 HE3 TRP A 44 20.513 16.612 8.392 1.00100.00 H new ATOM 0 HZ2 TRP A 44 21.589 21.093 6.529 1.00100.00 H new ATOM 0 HZ3 TRP A 44 22.315 17.972 9.393 1.00100.00 H new ATOM 0 HH2 TRP A 44 22.865 20.205 8.473 1.00100.00 H new ATOM 680 N TYR A 45 15.551 14.091 4.585 1.00100.00 N ATOM 681 CA TYR A 45 15.037 12.739 4.566 1.00100.00 C ATOM 682 C TYR A 45 16.009 11.778 3.880 1.00100.00 C ATOM 683 O TYR A 45 16.262 10.718 4.464 1.00100.00 O ATOM 684 CB TYR A 45 13.591 12.695 3.991 1.00100.00 C ATOM 685 CG TYR A 45 12.932 11.359 4.227 1.00100.00 C ATOM 686 CD1 TYR A 45 12.597 10.983 5.535 1.00100.00 C ATOM 687 CD2 TYR A 45 12.682 10.491 3.156 1.00100.00 C ATOM 688 CE1 TYR A 45 12.011 9.734 5.779 1.00100.00 C ATOM 689 CE2 TYR A 45 12.091 9.241 3.391 1.00100.00 C ATOM 690 CZ TYR A 45 11.758 8.857 4.705 1.00100.00 C ATOM 691 OH TYR A 45 11.193 7.638 4.940 1.00100.00 O ATOM 0 H TYR A 45 14.981 14.757 4.064 1.00100.00 H new ATOM 0 HA TYR A 45 14.958 12.384 5.594 1.00100.00 H new ATOM 0 HB2 TYR A 45 12.993 13.481 4.452 1.00100.00 H new ATOM 0 HB3 TYR A 45 13.619 12.902 2.921 1.00100.00 H new ATOM 0 HD1 TYR A 45 12.791 11.657 6.356 1.00100.00 H new ATOM 0 HD2 TYR A 45 12.944 10.784 2.150 1.00100.00 H new ATOM 0 HE1 TYR A 45 11.754 9.444 6.787 1.00100.00 H new ATOM 0 HE2 TYR A 45 11.891 8.574 2.566 1.00100.00 H new ATOM 0 HH TYR A 45 10.546 7.435 4.232 1.00100.00 H new ATOM 701 N PRO A 46 16.603 12.082 2.669 1.00100.00 N ATOM 702 CA PRO A 46 17.561 11.199 2.035 1.00100.00 C ATOM 703 C PRO A 46 18.780 11.001 2.880 1.00100.00 C ATOM 704 O PRO A 46 19.307 9.891 2.897 1.00100.00 O ATOM 705 CB PRO A 46 17.874 11.784 0.660 1.00100.00 C ATOM 706 CG PRO A 46 17.552 13.266 0.855 1.00100.00 C ATOM 707 CD PRO A 46 16.392 13.260 1.851 1.00100.00 C ATOM 0 HA PRO A 46 17.144 10.199 1.917 1.00100.00 H new ATOM 0 HB2 PRO A 46 18.916 11.628 0.379 1.00100.00 H new ATOM 0 HB3 PRO A 46 17.262 11.334 -0.122 1.00100.00 H new ATOM 0 HG2 PRO A 46 18.410 13.814 1.244 1.00100.00 H new ATOM 0 HG3 PRO A 46 17.270 13.741 -0.085 1.00100.00 H new ATOM 0 HD2 PRO A 46 16.388 14.166 2.458 1.00100.00 H new ATOM 0 HD3 PRO A 46 15.432 13.217 1.337 1.00100.00 H new ATOM 715 N GLU A 47 19.229 12.069 3.579 1.00100.00 N ATOM 716 CA GLU A 47 20.380 12.037 4.437 1.00100.00 C ATOM 717 C GLU A 47 20.155 11.129 5.608 1.00100.00 C ATOM 718 O GLU A 47 21.066 10.405 6.005 1.00100.00 O ATOM 719 CB GLU A 47 20.829 13.432 4.880 1.00100.00 C ATOM 720 CG GLU A 47 21.254 14.251 3.659 1.00100.00 C ATOM 721 CD GLU A 47 21.850 15.598 4.052 1.00100.00 C ATOM 722 OE1 GLU A 47 21.742 15.954 5.246 1.00100.00 O ATOM 723 OE2 GLU A 47 22.407 16.251 3.143 1.00100.00 O1- ATOM 0 H GLU A 47 18.776 12.982 3.545 1.00100.00 H new ATOM 0 HA GLU A 47 21.201 11.629 3.847 1.00100.00 H new ATOM 0 HB2 GLU A 47 20.017 13.937 5.403 1.00100.00 H new ATOM 0 HB3 GLU A 47 21.659 13.351 5.582 1.00100.00 H new ATOM 0 HG2 GLU A 47 21.985 13.686 3.081 1.00100.00 H new ATOM 0 HG3 GLU A 47 20.391 14.411 3.012 1.00100.00 H new ATOM 730 N GLU A 48 18.922 11.145 6.175 1.00100.00 N ATOM 731 CA GLU A 48 18.534 10.318 7.290 1.00100.00 C ATOM 732 C GLU A 48 18.643 8.866 6.882 1.00100.00 C ATOM 733 O GLU A 48 19.187 8.047 7.626 1.00100.00 O ATOM 734 CB GLU A 48 17.077 10.641 7.679 1.00100.00 C ATOM 735 CG GLU A 48 16.571 9.794 8.844 1.00100.00 C ATOM 736 CD GLU A 48 15.116 10.126 9.164 1.00100.00 C ATOM 737 OE1 GLU A 48 14.559 11.010 8.475 1.00100.00 O ATOM 738 OE2 GLU A 48 14.583 9.482 10.093 1.00100.00 O1- ATOM 0 H GLU A 48 18.173 11.753 5.846 1.00100.00 H new ATOM 0 HA GLU A 48 19.185 10.509 8.143 1.00100.00 H new ATOM 0 HB2 GLU A 48 17.002 11.696 7.944 1.00100.00 H new ATOM 0 HB3 GLU A 48 16.432 10.483 6.815 1.00100.00 H new ATOM 0 HG2 GLU A 48 16.661 8.736 8.597 1.00100.00 H new ATOM 0 HG3 GLU A 48 17.191 9.970 9.723 1.00100.00 H new ATOM 745 N LEU A 49 18.139 8.541 5.668 1.00100.00 N ATOM 746 CA LEU A 49 18.170 7.213 5.111 1.00100.00 C ATOM 747 C LEU A 49 19.567 6.724 4.821 1.00100.00 C ATOM 748 O LEU A 49 19.886 5.573 5.126 1.00100.00 O ATOM 749 CB LEU A 49 17.346 7.118 3.811 1.00100.00 C ATOM 750 CG LEU A 49 15.854 7.359 4.055 1.00100.00 C ATOM 751 CD1 LEU A 49 15.143 7.466 2.706 1.00100.00 C ATOM 752 CD2 LEU A 49 15.243 6.205 4.849 1.00100.00 C ATOM 0 H LEU A 49 17.696 9.225 5.055 1.00100.00 H new ATOM 0 HA LEU A 49 17.731 6.577 5.880 1.00100.00 H new ATOM 0 HB2 LEU A 49 17.718 7.849 3.093 1.00100.00 H new ATOM 0 HB3 LEU A 49 17.485 6.133 3.365 1.00100.00 H new ATOM 0 HG LEU A 49 15.734 8.280 4.626 1.00100.00 H new ATOM 0 HD11 LEU A 49 14.079 7.638 2.868 1.00100.00 H new ATOM 0 HD12 LEU A 49 15.562 8.297 2.139 1.00100.00 H new ATOM 0 HD13 LEU A 49 15.280 6.540 2.148 1.00100.00 H new ATOM 0 HD21 LEU A 49 14.182 6.396 5.011 1.00100.00 H new ATOM 0 HD22 LEU A 49 15.363 5.276 4.291 1.00100.00 H new ATOM 0 HD23 LEU A 49 15.747 6.118 5.811 1.00100.00 H new ATOM 764 N LEU A 50 20.433 7.606 4.259 1.00100.00 N ATOM 765 CA LEU A 50 21.784 7.259 3.892 1.00100.00 C ATOM 766 C LEU A 50 22.699 7.050 5.058 1.00100.00 C ATOM 767 O LEU A 50 22.756 7.848 5.994 1.00100.00 O ATOM 768 CB LEU A 50 22.446 8.285 2.950 1.00100.00 C ATOM 769 CG LEU A 50 21.770 8.314 1.577 1.00100.00 C ATOM 770 CD1 LEU A 50 22.295 9.518 0.797 1.00100.00 C ATOM 771 CD2 LEU A 50 22.075 7.037 0.793 1.00100.00 C ATOM 0 H LEU A 50 20.189 8.576 4.057 1.00100.00 H new ATOM 0 HA LEU A 50 21.656 6.311 3.369 1.00100.00 H new ATOM 0 HB2 LEU A 50 22.397 9.276 3.400 1.00100.00 H new ATOM 0 HB3 LEU A 50 23.502 8.041 2.831 1.00100.00 H new ATOM 0 HG LEU A 50 20.691 8.386 1.715 1.00100.00 H new ATOM 0 HD11 LEU A 50 21.821 9.551 -0.184 1.00100.00 H new ATOM 0 HD12 LEU A 50 22.064 10.433 1.342 1.00100.00 H new ATOM 0 HD13 LEU A 50 23.375 9.430 0.676 1.00100.00 H new ATOM 0 HD21 LEU A 50 21.584 7.081 -0.179 1.00100.00 H new ATOM 0 HD22 LEU A 50 23.152 6.945 0.652 1.00100.00 H new ATOM 0 HD23 LEU A 50 21.707 6.173 1.347 1.00100.00 H new ATOM 783 N THR A 51 23.412 5.904 5.001 1.00100.00 N ATOM 784 CA THR A 51 24.372 5.470 5.982 1.00100.00 C ATOM 785 C THR A 51 25.551 6.422 5.996 1.00100.00 C ATOM 786 O THR A 51 25.996 6.837 7.070 1.00100.00 O ATOM 787 CB THR A 51 24.840 4.058 5.675 1.00100.00 C ATOM 788 OG1 THR A 51 23.730 3.188 5.670 1.00100.00 O ATOM 789 CG2 THR A 51 25.843 3.587 6.726 1.00100.00 C ATOM 0 H THR A 51 23.314 5.244 4.229 1.00100.00 H new ATOM 0 HA THR A 51 23.901 5.470 6.965 1.00100.00 H new ATOM 0 HB THR A 51 25.323 4.053 4.698 1.00100.00 H new ATOM 0 HG1 THR A 51 24.030 2.277 5.470 1.00100.00 H new ATOM 0 HG21 THR A 51 26.168 2.574 6.491 1.00100.00 H new ATOM 0 HG22 THR A 51 26.706 4.253 6.730 1.00100.00 H new ATOM 0 HG23 THR A 51 25.372 3.598 7.709 1.00100.00 H new ATOM 797 N ASP A 52 26.037 6.808 4.789 1.00100.00 N ATOM 798 CA ASP A 52 27.164 7.692 4.643 1.00100.00 C ATOM 799 C ASP A 52 26.679 8.966 4.029 1.00100.00 C ATOM 800 O ASP A 52 25.992 8.952 3.004 1.00100.00 O ATOM 801 CB ASP A 52 28.270 7.168 3.691 1.00100.00 C ATOM 802 CG ASP A 52 28.908 5.904 4.251 1.00100.00 C ATOM 803 OD1 ASP A 52 29.428 5.987 5.385 1.00100.00 O ATOM 804 OD2 ASP A 52 28.860 4.879 3.538 1.00100.00 O1- ATOM 0 H ASP A 52 25.639 6.500 3.902 1.00100.00 H new ATOM 0 HA ASP A 52 27.590 7.800 5.641 1.00100.00 H new ATOM 0 HB2 ASP A 52 27.844 6.962 2.709 1.00100.00 H new ATOM 0 HB3 ASP A 52 29.032 7.935 3.553 1.00100.00 H new ATOM 809 N GLY A 53 27.028 10.098 4.678 1.00100.00 N ATOM 810 CA GLY A 53 26.661 11.417 4.237 1.00100.00 C ATOM 811 C GLY A 53 27.787 12.124 3.542 1.00100.00 C ATOM 812 O GLY A 53 27.680 13.325 3.307 1.00100.00 O ATOM 0 H GLY A 53 27.582 10.097 5.535 1.00100.00 H new ATOM 0 HA2 GLY A 53 25.808 11.347 3.562 1.00100.00 H new ATOM 0 HA3 GLY A 53 26.340 12.007 5.095 1.00100.00 H new ATOM 816 N GLU A 54 28.877 11.401 3.181 1.00100.00 N ATOM 817 CA GLU A 54 30.059 11.934 2.546 1.00100.00 C ATOM 818 C GLU A 54 29.762 12.585 1.221 1.00100.00 C ATOM 819 O GLU A 54 30.243 13.688 0.963 1.00100.00 O ATOM 820 CB GLU A 54 31.054 10.800 2.239 1.00100.00 C ATOM 821 CG GLU A 54 31.494 10.079 3.514 1.00100.00 C ATOM 822 CD GLU A 54 32.428 8.914 3.197 1.00100.00 C ATOM 823 OE1 GLU A 54 32.492 8.530 2.009 1.00100.00 O ATOM 824 OE2 GLU A 54 33.060 8.421 4.156 1.00100.00 O1- ATOM 0 H GLU A 54 28.936 10.395 3.340 1.00100.00 H new ATOM 0 HA GLU A 54 30.462 12.668 3.243 1.00100.00 H new ATOM 0 HB2 GLU A 54 30.594 10.086 1.556 1.00100.00 H new ATOM 0 HB3 GLU A 54 31.928 11.209 1.731 1.00100.00 H new ATOM 0 HG2 GLU A 54 31.998 10.782 4.177 1.00100.00 H new ATOM 0 HG3 GLU A 54 30.618 9.711 4.047 1.00100.00 H new ATOM 831 N ASP A 55 28.968 11.912 0.352 1.00100.00 N ATOM 832 CA ASP A 55 28.622 12.441 -0.940 1.00100.00 C ATOM 833 C ASP A 55 27.714 13.636 -0.820 1.00100.00 C ATOM 834 O ASP A 55 27.964 14.667 -1.449 1.00100.00 O ATOM 835 CB ASP A 55 27.896 11.390 -1.818 1.00100.00 C ATOM 836 CG ASP A 55 28.742 10.134 -1.981 1.00100.00 C ATOM 837 OD1 ASP A 55 29.966 10.292 -2.179 1.00100.00 O ATOM 838 OD2 ASP A 55 28.148 9.036 -1.902 1.00100.00 O1- ATOM 0 H ASP A 55 28.565 10.996 0.549 1.00100.00 H new ATOM 0 HA ASP A 55 29.565 12.727 -1.407 1.00100.00 H new ATOM 0 HB2 ASP A 55 26.939 11.131 -1.365 1.00100.00 H new ATOM 0 HB3 ASP A 55 27.680 11.816 -2.798 1.00100.00 H new ATOM 843 N ASP A 56 26.658 13.519 0.027 1.00100.00 N ATOM 844 CA ASP A 56 25.702 14.575 0.221 1.00100.00 C ATOM 845 C ASP A 56 26.080 15.476 1.361 1.00100.00 C ATOM 846 O ASP A 56 25.370 15.572 2.367 1.00100.00 O ATOM 847 CB ASP A 56 24.250 14.051 0.382 1.00100.00 C ATOM 848 CG ASP A 56 23.831 13.227 -0.829 1.00100.00 C ATOM 849 OD1 ASP A 56 23.921 13.777 -1.948 1.00100.00 O ATOM 850 OD2 ASP A 56 23.431 12.064 -0.612 1.00100.00 O1- ATOM 0 H ASP A 56 26.470 12.683 0.580 1.00100.00 H new ATOM 0 HA ASP A 56 25.726 15.168 -0.693 1.00100.00 H new ATOM 0 HB2 ASP A 56 24.177 13.443 1.284 1.00100.00 H new ATOM 0 HB3 ASP A 56 23.568 14.892 0.508 1.00100.00 H new ATOM 855 N VAL A 57 27.239 16.157 1.226 1.00100.00 N ATOM 856 CA VAL A 57 27.677 17.077 2.241 1.00100.00 C ATOM 857 C VAL A 57 28.383 18.202 1.534 1.00100.00 C ATOM 858 O VAL A 57 28.891 18.054 0.417 1.00100.00 O ATOM 859 CB VAL A 57 28.563 16.478 3.353 1.00100.00 C ATOM 860 CG1 VAL A 57 29.979 16.222 2.843 1.00100.00 C ATOM 861 CG2 VAL A 57 28.632 17.390 4.577 1.00100.00 C ATOM 0 H VAL A 57 27.866 16.073 0.426 1.00100.00 H new ATOM 0 HA VAL A 57 26.794 17.412 2.785 1.00100.00 H new ATOM 0 HB VAL A 57 28.103 15.534 3.646 1.00100.00 H new ATOM 0 HG11 VAL A 57 30.584 15.800 3.645 1.00100.00 H new ATOM 0 HG12 VAL A 57 29.944 15.522 2.008 1.00100.00 H new ATOM 0 HG13 VAL A 57 30.421 17.161 2.511 1.00100.00 H new ATOM 0 HG21 VAL A 57 29.265 16.932 5.337 1.00100.00 H new ATOM 0 HG22 VAL A 57 29.050 18.354 4.289 1.00100.00 H new ATOM 0 HG23 VAL A 57 27.630 17.535 4.980 1.00100.00 H new ATOM 871 N PHE A 58 28.388 19.368 2.209 1.00100.00 N ATOM 872 CA PHE A 58 29.006 20.597 1.794 1.00100.00 C ATOM 873 C PHE A 58 30.497 20.369 1.927 1.00100.00 C ATOM 874 O PHE A 58 30.936 19.615 2.799 1.00100.00 O ATOM 875 CB PHE A 58 28.671 21.745 2.773 1.00100.00 C ATOM 876 CG PHE A 58 27.186 21.983 2.904 1.00100.00 C ATOM 877 CD1 PHE A 58 26.525 22.818 1.992 1.00100.00 C ATOM 878 CD2 PHE A 58 26.462 21.351 3.925 1.00100.00 C ATOM 879 CE1 PHE A 58 25.144 23.026 2.107 1.00100.00 C ATOM 880 CE2 PHE A 58 25.081 21.557 4.038 1.00100.00 C ATOM 881 CZ PHE A 58 24.422 22.395 3.129 1.00100.00 C ATOM 0 H PHE A 58 27.925 19.459 3.113 1.00100.00 H new ATOM 0 HA PHE A 58 28.670 20.858 0.790 1.00100.00 H new ATOM 0 HB2 PHE A 58 29.086 21.513 3.754 1.00100.00 H new ATOM 0 HB3 PHE A 58 29.153 22.661 2.431 1.00100.00 H new ATOM 0 HD1 PHE A 58 27.080 23.301 1.201 1.00100.00 H new ATOM 0 HD2 PHE A 58 26.970 20.704 4.625 1.00100.00 H new ATOM 0 HE1 PHE A 58 24.636 23.673 1.407 1.00100.00 H new ATOM 0 HE2 PHE A 58 24.525 21.070 4.825 1.00100.00 H new ATOM 0 HZ PHE A 58 23.357 22.555 3.216 1.00100.00 H new ATOM 891 N ASP A 59 31.314 21.027 1.071 1.00100.00 N ATOM 892 CA ASP A 59 32.754 20.874 1.111 1.00100.00 C ATOM 893 C ASP A 59 33.400 21.310 2.416 1.00100.00 C ATOM 894 O ASP A 59 34.265 20.566 2.888 1.00100.00 O ATOM 895 CB ASP A 59 33.508 21.514 -0.090 1.00100.00 C ATOM 896 CG ASP A 59 32.966 20.993 -1.414 1.00100.00 C ATOM 897 OD1 ASP A 59 32.801 19.757 -1.515 1.00100.00 O ATOM 898 OD2 ASP A 59 32.724 21.839 -2.301 1.00100.00 O1- ATOM 0 H ASP A 59 30.981 21.666 0.349 1.00100.00 H new ATOM 0 HA ASP A 59 32.868 19.793 1.032 1.00100.00 H new ATOM 0 HB2 ASP A 59 33.405 22.599 -0.052 1.00100.00 H new ATOM 0 HB3 ASP A 59 34.573 21.292 -0.016 1.00100.00 H new ATOM 903 N PRO A 60 33.019 22.467 3.060 1.00100.00 N ATOM 904 CA PRO A 60 33.620 22.891 4.307 1.00100.00 C ATOM 905 C PRO A 60 33.465 21.938 5.461 1.00100.00 C ATOM 906 O PRO A 60 34.377 21.901 6.289 1.00100.00 O ATOM 907 CB PRO A 60 33.012 24.254 4.635 1.00100.00 C ATOM 908 CG PRO A 60 32.542 24.761 3.272 1.00100.00 C ATOM 909 CD PRO A 60 32.125 23.481 2.550 1.00100.00 C ATOM 0 HA PRO A 60 34.700 22.931 4.165 1.00100.00 H new ATOM 0 HB2 PRO A 60 32.185 24.167 5.340 1.00100.00 H new ATOM 0 HB3 PRO A 60 33.745 24.925 5.084 1.00100.00 H new ATOM 0 HG2 PRO A 60 31.710 25.459 3.367 1.00100.00 H new ATOM 0 HG3 PRO A 60 33.337 25.283 2.740 1.00100.00 H new ATOM 0 HD2 PRO A 60 31.084 23.231 2.755 1.00100.00 H new ATOM 0 HD3 PRO A 60 32.220 23.586 1.469 1.00100.00 H new ATOM 917 N ASP A 61 32.347 21.174 5.543 1.00100.00 N ATOM 918 CA ASP A 61 32.144 20.282 6.655 1.00100.00 C ATOM 919 C ASP A 61 32.302 18.862 6.230 1.00100.00 C ATOM 920 O ASP A 61 31.666 18.408 5.278 1.00100.00 O ATOM 921 CB ASP A 61 30.739 20.388 7.297 1.00100.00 C ATOM 922 CG ASP A 61 30.503 21.789 7.843 1.00100.00 C ATOM 923 OD1 ASP A 61 31.307 22.205 8.706 1.00100.00 O ATOM 924 OD2 ASP A 61 29.524 22.420 7.388 1.00100.00 O1- ATOM 0 H ASP A 61 31.597 21.174 4.852 1.00100.00 H new ATOM 0 HA ASP A 61 32.895 20.583 7.386 1.00100.00 H new ATOM 0 HB2 ASP A 61 29.976 20.147 6.557 1.00100.00 H new ATOM 0 HB3 ASP A 61 30.645 19.658 8.101 1.00100.00 H new ATOM 929 N LEU A 62 33.185 18.131 6.946 1.00100.00 N ATOM 930 CA LEU A 62 33.423 16.747 6.655 1.00100.00 C ATOM 931 C LEU A 62 32.911 15.966 7.822 1.00100.00 C ATOM 932 O LEU A 62 33.385 16.093 8.955 1.00100.00 O ATOM 933 CB LEU A 62 34.907 16.416 6.378 1.00100.00 C ATOM 934 CG LEU A 62 35.450 17.258 5.219 1.00100.00 C ATOM 935 CD1 LEU A 62 36.930 16.937 5.020 1.00100.00 C ATOM 936 CD2 LEU A 62 34.700 16.966 3.918 1.00100.00 C ATOM 0 H LEU A 62 33.732 18.499 7.724 1.00100.00 H new ATOM 0 HA LEU A 62 32.905 16.485 5.732 1.00100.00 H new ATOM 0 HB2 LEU A 62 35.498 16.601 7.275 1.00100.00 H new ATOM 0 HB3 LEU A 62 35.009 15.357 6.142 1.00100.00 H new ATOM 0 HG LEU A 62 35.312 18.310 5.467 1.00100.00 H new ATOM 0 HD11 LEU A 62 37.324 17.533 4.196 1.00100.00 H new ATOM 0 HD12 LEU A 62 37.479 17.171 5.932 1.00100.00 H new ATOM 0 HD13 LEU A 62 37.045 15.878 4.789 1.00100.00 H new ATOM 0 HD21 LEU A 62 35.110 17.580 3.116 1.00100.00 H new ATOM 0 HD22 LEU A 62 34.812 15.912 3.662 1.00100.00 H new ATOM 0 HD23 LEU A 62 33.643 17.197 4.048 1.00100.00 H new ATOM 948 N ASP A 63 31.901 15.123 7.519 1.00100.00 N ATOM 949 CA ASP A 63 31.209 14.272 8.448 1.00100.00 C ATOM 950 C ASP A 63 32.103 13.249 9.070 1.00100.00 C ATOM 951 O ASP A 63 31.994 12.993 10.268 1.00100.00 O ATOM 952 CB ASP A 63 30.021 13.530 7.796 1.00100.00 C ATOM 953 CG ASP A 63 28.846 14.449 7.478 1.00100.00 C ATOM 954 OD1 ASP A 63 28.837 15.585 8.002 1.00100.00 O ATOM 955 OD2 ASP A 63 27.966 13.992 6.716 1.00100.00 O1- ATOM 0 H ASP A 63 31.546 15.030 6.567 1.00100.00 H new ATOM 0 HA ASP A 63 30.842 14.949 9.219 1.00100.00 H new ATOM 0 HB2 ASP A 63 30.359 13.051 6.877 1.00100.00 H new ATOM 0 HB3 ASP A 63 29.684 12.737 8.464 1.00100.00 H new ATOM 960 N MET A 64 33.005 12.638 8.264 1.00100.00 N ATOM 961 CA MET A 64 33.919 11.628 8.736 1.00100.00 C ATOM 962 C MET A 64 34.872 12.158 9.764 1.00100.00 C ATOM 963 O MET A 64 35.070 11.522 10.800 1.00100.00 O ATOM 964 CB MET A 64 34.741 10.987 7.605 1.00100.00 C ATOM 965 CG MET A 64 33.849 10.299 6.573 1.00100.00 C ATOM 966 SD MET A 64 32.865 8.922 7.220 1.00100.00 S ATOM 967 CE MET A 64 31.284 9.769 7.466 1.00100.00 C ATOM 0 H MET A 64 33.101 12.848 7.271 1.00100.00 H new ATOM 0 HA MET A 64 33.280 10.868 9.185 1.00100.00 H new ATOM 0 HB2 MET A 64 35.341 11.753 7.113 1.00100.00 H new ATOM 0 HB3 MET A 64 35.435 10.260 8.027 1.00100.00 H new ATOM 0 HG2 MET A 64 33.174 11.040 6.145 1.00100.00 H new ATOM 0 HG3 MET A 64 34.475 9.930 5.760 1.00100.00 H new ATOM 0 HE1 MET A 64 31.073 9.842 8.533 1.00100.00 H new ATOM 0 HE2 MET A 64 31.337 10.770 7.037 1.00100.00 H new ATOM 0 HE3 MET A 64 30.489 9.206 6.976 1.00100.00 H new ATOM 977 N GLU A 65 35.434 13.364 9.517 1.00100.00 N ATOM 978 CA GLU A 65 36.367 13.980 10.419 1.00100.00 C ATOM 979 C GLU A 65 35.798 14.381 11.747 1.00100.00 C ATOM 980 O GLU A 65 36.452 14.156 12.767 1.00100.00 O ATOM 981 CB GLU A 65 37.113 15.185 9.816 1.00100.00 C ATOM 982 CG GLU A 65 37.879 14.763 8.563 1.00100.00 C ATOM 983 CD GLU A 65 38.724 15.904 8.009 1.00100.00 C ATOM 984 OE1 GLU A 65 38.446 17.063 8.385 1.00100.00 O ATOM 985 OE2 GLU A 65 39.635 15.594 7.211 1.00100.00 O1- ATOM 0 H GLU A 65 35.238 13.916 8.682 1.00100.00 H new ATOM 0 HA GLU A 65 37.076 13.171 10.593 1.00100.00 H new ATOM 0 HB2 GLU A 65 36.403 15.974 9.568 1.00100.00 H new ATOM 0 HB3 GLU A 65 37.804 15.598 10.551 1.00100.00 H new ATOM 0 HG2 GLU A 65 38.522 13.915 8.798 1.00100.00 H new ATOM 0 HG3 GLU A 65 37.175 14.428 7.801 1.00100.00 H new ATOM 992 N VAL A 66 34.563 14.945 11.773 1.00100.00 N ATOM 993 CA VAL A 66 33.992 15.390 13.025 1.00100.00 C ATOM 994 C VAL A 66 32.931 14.410 13.443 1.00100.00 C ATOM 995 O VAL A 66 31.974 14.156 12.713 1.00100.00 O ATOM 996 CB VAL A 66 33.404 16.796 12.935 1.00100.00 C ATOM 997 CG1 VAL A 66 32.876 17.232 14.302 1.00100.00 C ATOM 998 CG2 VAL A 66 34.480 17.779 12.473 1.00100.00 C ATOM 0 H VAL A 66 33.974 15.090 10.953 1.00100.00 H new ATOM 0 HA VAL A 66 34.790 15.434 13.766 1.00100.00 H new ATOM 0 HB VAL A 66 32.584 16.788 12.217 1.00100.00 H new ATOM 0 HG11 VAL A 66 32.459 18.236 14.227 1.00100.00 H new ATOM 0 HG12 VAL A 66 32.100 16.540 14.630 1.00100.00 H new ATOM 0 HG13 VAL A 66 33.692 17.231 15.024 1.00100.00 H new ATOM 0 HG21 VAL A 66 34.055 18.781 12.410 1.00100.00 H new ATOM 0 HG22 VAL A 66 35.304 17.778 13.187 1.00100.00 H new ATOM 0 HG23 VAL A 66 34.849 17.480 11.492 1.00100.00 H new ATOM 1008 N VAL A 67 33.115 13.837 14.656 1.00100.00 N ATOM 1009 CA VAL A 67 32.223 12.873 15.267 1.00100.00 C ATOM 1010 C VAL A 67 30.875 13.508 15.544 1.00100.00 C ATOM 1011 O VAL A 67 29.832 12.898 15.296 1.00100.00 O ATOM 1012 CB VAL A 67 32.828 12.305 16.547 1.00100.00 C ATOM 1013 CG1 VAL A 67 31.868 11.306 17.192 1.00100.00 C ATOM 1014 CG2 VAL A 67 34.147 11.599 16.231 1.00100.00 C ATOM 0 H VAL A 67 33.922 14.053 15.241 1.00100.00 H new ATOM 0 HA VAL A 67 32.080 12.047 14.571 1.00100.00 H new ATOM 0 HB VAL A 67 33.008 13.128 17.238 1.00100.00 H new ATOM 0 HG11 VAL A 67 32.314 10.910 18.104 1.00100.00 H new ATOM 0 HG12 VAL A 67 30.931 11.807 17.434 1.00100.00 H new ATOM 0 HG13 VAL A 67 31.674 10.488 16.498 1.00100.00 H new ATOM 0 HG21 VAL A 67 34.573 11.196 17.150 1.00100.00 H new ATOM 0 HG22 VAL A 67 33.965 10.786 15.528 1.00100.00 H new ATOM 0 HG23 VAL A 67 34.844 12.311 15.790 1.00100.00 H new ATOM 1024 N PHE A 68 30.887 14.758 16.061 1.00100.00 N ATOM 1025 CA PHE A 68 29.687 15.489 16.382 1.00100.00 C ATOM 1026 C PHE A 68 28.979 15.999 15.162 1.00100.00 C ATOM 1027 O PHE A 68 29.605 16.384 14.172 1.00100.00 O ATOM 1028 CB PHE A 68 29.920 16.643 17.376 1.00100.00 C ATOM 1029 CG PHE A 68 30.462 16.163 18.700 1.00100.00 C ATOM 1030 CD1 PHE A 68 31.835 15.923 18.850 1.00100.00 C ATOM 1031 CD2 PHE A 68 29.589 15.932 19.772 1.00100.00 C ATOM 1032 CE1 PHE A 68 32.335 15.456 20.073 1.00100.00 C ATOM 1033 CE2 PHE A 68 30.090 15.468 20.995 1.00100.00 C ATOM 1034 CZ PHE A 68 31.462 15.230 21.146 1.00100.00 C ATOM 0 H PHE A 68 31.746 15.271 16.260 1.00100.00 H new ATOM 0 HA PHE A 68 29.044 14.758 16.873 1.00100.00 H new ATOM 0 HB2 PHE A 68 30.616 17.359 16.940 1.00100.00 H new ATOM 0 HB3 PHE A 68 28.981 17.171 17.541 1.00100.00 H new ATOM 0 HD1 PHE A 68 32.507 16.098 18.023 1.00100.00 H new ATOM 0 HD2 PHE A 68 28.530 16.112 19.655 1.00100.00 H new ATOM 0 HE1 PHE A 68 33.393 15.270 20.189 1.00100.00 H new ATOM 0 HE2 PHE A 68 29.418 15.294 21.822 1.00100.00 H new ATOM 0 HZ PHE A 68 31.847 14.872 22.089 1.00100.00 H new ATOM 1044 N GLU A 69 27.625 15.978 15.242 1.00100.00 N ATOM 1045 CA GLU A 69 26.693 16.399 14.220 1.00100.00 C ATOM 1046 C GLU A 69 26.935 15.746 12.880 1.00100.00 C ATOM 1047 O GLU A 69 26.868 16.383 11.826 1.00100.00 O ATOM 1048 CB GLU A 69 26.535 17.939 14.083 1.00100.00 C ATOM 1049 CG GLU A 69 26.120 18.547 15.421 1.00100.00 C ATOM 1050 CD GLU A 69 25.947 20.054 15.300 1.00100.00 C ATOM 1051 OE1 GLU A 69 26.967 20.757 15.463 1.00100.00 O1- ATOM 1052 OE2 GLU A 69 24.799 20.476 15.043 1.00100.00 O ATOM 0 H GLU A 69 27.148 15.643 16.079 1.00100.00 H new ATOM 0 HA GLU A 69 25.733 16.034 14.587 1.00100.00 H new ATOM 0 HB2 GLU A 69 27.475 18.380 13.750 1.00100.00 H new ATOM 0 HB3 GLU A 69 25.788 18.169 13.323 1.00100.00 H new ATOM 0 HG2 GLU A 69 25.187 18.095 15.757 1.00100.00 H new ATOM 0 HG3 GLU A 69 26.873 18.322 16.177 1.00100.00 H new ATOM 1059 N THR A 70 27.230 14.427 12.909 1.00100.00 N ATOM 1060 CA THR A 70 27.468 13.667 11.714 1.00100.00 C ATOM 1061 C THR A 70 26.104 13.326 11.185 1.00100.00 C ATOM 1062 O THR A 70 25.226 12.879 11.929 1.00100.00 O ATOM 1063 CB THR A 70 28.266 12.399 11.955 1.00100.00 C ATOM 1064 OG1 THR A 70 29.589 12.745 12.300 1.00100.00 O ATOM 1065 CG2 THR A 70 28.262 11.507 10.717 1.00100.00 C ATOM 0 H THR A 70 27.304 13.884 13.769 1.00100.00 H new ATOM 0 HA THR A 70 28.067 14.251 11.015 1.00100.00 H new ATOM 0 HB THR A 70 27.806 11.841 12.770 1.00100.00 H new ATOM 0 HG1 THR A 70 29.666 12.812 13.275 1.00100.00 H new ATOM 0 HG21 THR A 70 28.841 10.605 10.916 1.00100.00 H new ATOM 0 HG22 THR A 70 27.237 11.233 10.470 1.00100.00 H new ATOM 0 HG23 THR A 70 28.706 12.045 9.879 1.00100.00 H new ATOM 1073 N GLN A 71 25.911 13.573 9.871 1.00100.00 N ATOM 1074 CA GLN A 71 24.670 13.306 9.195 1.00100.00 C ATOM 1075 C GLN A 71 24.563 11.788 8.974 1.00100.00 C ATOM 1076 O GLN A 71 23.532 11.208 9.404 1.00100.00 O ATOM 1077 CB GLN A 71 24.590 13.954 7.798 1.00100.00 C ATOM 1078 CG GLN A 71 24.632 15.481 7.881 1.00100.00 C ATOM 1079 CD GLN A 71 25.163 16.097 6.590 1.00100.00 C ATOM 1080 OE1 GLN A 71 25.853 17.113 6.634 1.00100.00 O ATOM 1081 NE2 GLN A 71 24.854 15.487 5.443 1.00100.00 N ATOM 1082 OXT GLN A 71 25.512 11.233 8.379 1.00100.00 O1- ATOM 0 H GLN A 71 26.631 13.966 9.265 1.00100.00 H new ATOM 0 HA GLN A 71 23.874 13.715 9.817 1.00100.00 H new ATOM 0 HB2 GLN A 71 25.418 13.600 7.184 1.00100.00 H new ATOM 0 HB3 GLN A 71 23.670 13.641 7.304 1.00100.00 H new ATOM 0 HG2 GLN A 71 23.631 15.863 8.083 1.00100.00 H new ATOM 0 HG3 GLN A 71 25.263 15.784 8.716 1.00100.00 H new ATOM 0 HE21 GLN A 71 24.278 14.645 5.452 1.00100.00 H new ATOM 0 HE22 GLN A 71 25.194 15.863 4.558 1.00100.00 H new