USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 479 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 NoAdj-H: A 23 HIS HE2 : A 23 HIS NE2 : A 66 ZNZN :(H bumps) USER MOD NoAdj-H: A 28 HIS HE2 : A 28 HIS NE2 : A 66 ZNZN :(H bumps) USER MOD NoAdj-H: A 60 HIS HE2 : A 60 HIS NE2 : A 67 ZNZN :(H bumps) USER MOD NoAdj-H: A 65 HIS HE2 : A 65 HIS NE2 : A 67 ZNZN :(H bumps) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -0.818 X(o=-0.82,f=-1) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -1.77! C(o=-1.8!,f=-2.8!) USER MOD Single : A 34 LYS NZ :NH3+ -136:sc= -0.0936 (180deg=-0.849) USER MOD Single : A 35 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 37 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= -1.91 K(o=-1.9,f=-0.41) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.138 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 ASN : amide:sc= -1.6 K(o=-1.6,f=-0.38) USER MOD Single : A 62 ASN : amide:sc= -4.78! C(o=-4.8!,f=-8.2!) USER MOD Single : A 64 GLN : amide:sc= -0.66 K(o=-0.66,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 2 -9.667 -12.314 -3.256 1.00 0.00 N ATOM 2 CA ASP A 2 -10.497 -11.201 -2.727 1.00 0.00 C ATOM 3 C ASP A 2 -9.778 -10.461 -1.606 1.00 0.00 C ATOM 4 O ASP A 2 -9.622 -10.987 -0.504 1.00 0.00 O ATOM 5 CB ASP A 2 -11.818 -11.778 -2.215 1.00 0.00 C ATOM 6 CG ASP A 2 -12.893 -11.801 -3.285 1.00 0.00 C ATOM 7 OD1 ASP A 2 -13.118 -12.877 -3.877 1.00 0.00 O ATOM 8 OD2 ASP A 2 -13.510 -10.743 -3.529 1.00 0.00 O ATOM 0 HA ASP A 2 -10.684 -10.484 -3.527 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -11.651 -12.791 -1.850 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -12.165 -11.187 -1.368 1.00 0.00 H new ATOM 15 N LEU A 3 -9.339 -9.237 -1.891 1.00 0.00 N ATOM 16 CA LEU A 3 -8.639 -8.438 -0.895 1.00 0.00 C ATOM 17 C LEU A 3 -9.468 -7.232 -0.464 1.00 0.00 C ATOM 18 O LEU A 3 -10.090 -6.553 -1.278 1.00 0.00 O ATOM 19 CB LEU A 3 -7.271 -7.999 -1.415 1.00 0.00 C ATOM 20 CG LEU A 3 -6.075 -8.609 -0.674 1.00 0.00 C ATOM 21 CD1 LEU A 3 -5.894 -7.945 0.683 1.00 0.00 C ATOM 22 CD2 LEU A 3 -6.249 -10.116 -0.514 1.00 0.00 C ATOM 0 H LEU A 3 -9.455 -8.782 -2.796 1.00 0.00 H new ATOM 0 HA LEU A 3 -8.486 -9.065 -0.016 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -7.198 -8.261 -2.471 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -7.205 -6.913 -1.350 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.179 -8.431 -1.268 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.041 -8.390 1.195 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.718 -6.878 0.545 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -6.793 -8.090 1.282 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.389 -10.528 0.014 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -7.156 -10.319 0.056 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.327 -10.580 -1.497 1.00 0.00 H new ATOM 34 N LYS A 4 -9.476 -7.005 0.838 1.00 0.00 N ATOM 35 CA LYS A 4 -10.228 -5.914 1.455 1.00 0.00 C ATOM 36 C LYS A 4 -9.309 -4.826 2.007 1.00 0.00 C ATOM 37 O LYS A 4 -8.568 -5.066 2.961 1.00 0.00 O ATOM 38 CB LYS A 4 -11.116 -6.455 2.577 1.00 0.00 C ATOM 39 CG LYS A 4 -10.388 -7.393 3.528 1.00 0.00 C ATOM 40 CD LYS A 4 -10.781 -7.140 4.976 1.00 0.00 C ATOM 41 CE LYS A 4 -9.560 -7.037 5.878 1.00 0.00 C ATOM 42 NZ LYS A 4 -9.762 -7.750 7.170 1.00 0.00 N ATOM 0 H LYS A 4 -8.958 -7.575 1.507 1.00 0.00 H new ATOM 0 HA LYS A 4 -10.847 -5.466 0.678 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -11.521 -5.617 3.145 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -11.963 -6.982 2.137 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -10.614 -8.426 3.264 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.312 -7.263 3.415 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -11.361 -6.219 5.041 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -11.425 -7.947 5.325 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.693 -7.454 5.365 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -9.340 -5.987 6.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.908 -7.656 7.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -10.573 -7.336 7.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -9.946 -8.757 6.986 1.00 0.00 H new ATOM 56 N CYS A 5 -9.361 -3.627 1.429 1.00 0.00 N ATOM 57 CA CYS A 5 -8.527 -2.529 1.913 1.00 0.00 C ATOM 58 C CYS A 5 -8.833 -2.281 3.389 1.00 0.00 C ATOM 59 O CYS A 5 -9.990 -2.100 3.770 1.00 0.00 O ATOM 60 CB CYS A 5 -8.794 -1.258 1.096 1.00 0.00 C ATOM 61 SG CYS A 5 -7.557 0.046 1.313 1.00 0.00 S ATOM 0 H CYS A 5 -9.961 -3.393 0.638 1.00 0.00 H new ATOM 0 HA CYS A 5 -7.476 -2.795 1.799 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -8.843 -1.523 0.040 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -9.772 -0.863 1.371 1.00 0.00 H new ATOM 66 N LYS A 6 -7.796 -2.315 4.222 1.00 0.00 N ATOM 67 CA LYS A 6 -7.968 -2.136 5.661 1.00 0.00 C ATOM 68 C LYS A 6 -7.640 -0.719 6.117 1.00 0.00 C ATOM 69 O LYS A 6 -7.277 -0.506 7.274 1.00 0.00 O ATOM 70 CB LYS A 6 -7.099 -3.138 6.423 1.00 0.00 C ATOM 71 CG LYS A 6 -7.763 -3.692 7.673 1.00 0.00 C ATOM 72 CD LYS A 6 -6.799 -4.543 8.484 1.00 0.00 C ATOM 73 CE LYS A 6 -5.969 -3.694 9.433 1.00 0.00 C ATOM 74 NZ LYS A 6 -4.932 -4.498 10.137 1.00 0.00 N ATOM 0 H LYS A 6 -6.831 -2.464 3.927 1.00 0.00 H new ATOM 0 HA LYS A 6 -9.021 -2.314 5.881 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.846 -3.965 5.759 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.163 -2.655 6.703 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.129 -2.869 8.287 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.630 -4.290 7.392 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.358 -5.286 9.053 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.139 -5.089 7.810 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.488 -2.891 8.875 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.624 -3.224 10.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.388 -3.882 10.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.392 -5.249 10.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.291 -4.926 9.439 1.00 0.00 H new ATOM 88 N TRP A 7 -7.783 0.251 5.224 1.00 0.00 N ATOM 89 CA TRP A 7 -7.512 1.638 5.580 1.00 0.00 C ATOM 90 C TRP A 7 -8.733 2.245 6.266 1.00 0.00 C ATOM 91 O TRP A 7 -9.858 2.106 5.786 1.00 0.00 O ATOM 92 CB TRP A 7 -7.134 2.450 4.342 1.00 0.00 C ATOM 93 CG TRP A 7 -5.689 2.328 3.968 1.00 0.00 C ATOM 94 CD1 TRP A 7 -4.950 1.182 3.928 1.00 0.00 C ATOM 95 CD2 TRP A 7 -4.807 3.388 3.581 1.00 0.00 C ATOM 96 NE1 TRP A 7 -3.663 1.464 3.540 1.00 0.00 N ATOM 97 CE2 TRP A 7 -3.550 2.811 3.321 1.00 0.00 C ATOM 98 CE3 TRP A 7 -4.958 4.769 3.428 1.00 0.00 C ATOM 99 CZ2 TRP A 7 -2.453 3.566 2.916 1.00 0.00 C ATOM 100 CZ3 TRP A 7 -3.867 5.518 3.027 1.00 0.00 C ATOM 101 CH2 TRP A 7 -2.629 4.915 2.774 1.00 0.00 C ATOM 0 H TRP A 7 -8.081 0.107 4.259 1.00 0.00 H new ATOM 0 HA TRP A 7 -6.669 1.664 6.271 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -7.748 2.124 3.502 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -7.368 3.500 4.520 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.323 0.197 4.167 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.913 0.781 3.432 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.910 5.243 3.619 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.497 3.103 2.721 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -3.972 6.586 2.907 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -1.796 5.527 2.460 1.00 0.00 H new ATOM 112 N LYS A 8 -8.508 2.903 7.398 1.00 0.00 N ATOM 113 CA LYS A 8 -9.595 3.513 8.158 1.00 0.00 C ATOM 114 C LYS A 8 -10.285 4.615 7.362 1.00 0.00 C ATOM 115 O LYS A 8 -11.495 4.807 7.471 1.00 0.00 O ATOM 116 CB LYS A 8 -9.065 4.078 9.477 1.00 0.00 C ATOM 117 CG LYS A 8 -10.084 4.047 10.604 1.00 0.00 C ATOM 118 CD LYS A 8 -9.412 4.131 11.965 1.00 0.00 C ATOM 119 CE LYS A 8 -10.394 4.555 13.045 1.00 0.00 C ATOM 120 NZ LYS A 8 -9.940 4.143 14.402 1.00 0.00 N ATOM 0 H LYS A 8 -7.583 3.028 7.810 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.331 2.736 8.366 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -8.185 3.510 9.778 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -8.742 5.107 9.318 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -10.781 4.877 10.489 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -10.669 3.129 10.542 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.984 3.162 12.221 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -8.587 4.842 11.922 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -10.519 5.637 13.017 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -11.370 4.116 12.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -10.637 4.451 15.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -9.845 3.108 14.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -9.020 4.582 14.608 1.00 0.00 H new ATOM 134 N GLU A 9 -9.508 5.343 6.570 1.00 0.00 N ATOM 135 CA GLU A 9 -10.047 6.433 5.765 1.00 0.00 C ATOM 136 C GLU A 9 -10.561 5.938 4.413 1.00 0.00 C ATOM 137 O GLU A 9 -11.170 6.700 3.661 1.00 0.00 O ATOM 138 CB GLU A 9 -8.976 7.505 5.555 1.00 0.00 C ATOM 139 CG GLU A 9 -9.117 8.698 6.487 1.00 0.00 C ATOM 140 CD GLU A 9 -9.473 9.976 5.753 1.00 0.00 C ATOM 141 OE1 GLU A 9 -8.561 10.601 5.174 1.00 0.00 O ATOM 142 OE2 GLU A 9 -10.665 10.351 5.758 1.00 0.00 O ATOM 0 H GLU A 9 -8.503 5.199 6.468 1.00 0.00 H new ATOM 0 HA GLU A 9 -10.892 6.860 6.306 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -7.993 7.057 5.698 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.020 7.854 4.523 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -9.886 8.485 7.230 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -8.182 8.843 7.028 1.00 0.00 H new ATOM 149 N CYS A 10 -10.308 4.671 4.097 1.00 0.00 N ATOM 150 CA CYS A 10 -10.744 4.106 2.824 1.00 0.00 C ATOM 151 C CYS A 10 -11.882 3.100 3.010 1.00 0.00 C ATOM 152 O CYS A 10 -11.734 2.114 3.732 1.00 0.00 O ATOM 153 CB CYS A 10 -9.563 3.419 2.145 1.00 0.00 C ATOM 154 SG CYS A 10 -9.868 2.903 0.441 1.00 0.00 S ATOM 0 H CYS A 10 -9.806 4.020 4.701 1.00 0.00 H new ATOM 0 HA CYS A 10 -11.116 4.921 2.203 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -8.709 4.097 2.158 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -9.284 2.543 2.731 1.00 0.00 H new ATOM 159 N PRO A 11 -13.036 3.334 2.356 1.00 0.00 N ATOM 160 CA PRO A 11 -14.195 2.460 2.439 1.00 0.00 C ATOM 161 C PRO A 11 -14.322 1.540 1.224 1.00 0.00 C ATOM 162 O PRO A 11 -15.365 0.921 1.012 1.00 0.00 O ATOM 163 CB PRO A 11 -15.326 3.480 2.441 1.00 0.00 C ATOM 164 CG PRO A 11 -14.843 4.578 1.538 1.00 0.00 C ATOM 165 CD PRO A 11 -13.330 4.481 1.485 1.00 0.00 C ATOM 0 HA PRO A 11 -14.166 1.786 3.295 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -16.255 3.044 2.074 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -15.524 3.851 3.447 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -15.271 4.472 0.541 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -15.153 5.552 1.916 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -12.972 4.317 0.469 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -12.855 5.393 1.846 1.00 0.00 H new ATOM 173 N GLU A 12 -13.264 1.470 0.418 1.00 0.00 N ATOM 174 CA GLU A 12 -13.273 0.645 -0.787 1.00 0.00 C ATOM 175 C GLU A 12 -12.634 -0.720 -0.547 1.00 0.00 C ATOM 176 O GLU A 12 -11.653 -0.843 0.187 1.00 0.00 O ATOM 177 CB GLU A 12 -12.542 1.365 -1.922 1.00 0.00 C ATOM 178 CG GLU A 12 -13.179 1.154 -3.285 1.00 0.00 C ATOM 179 CD GLU A 12 -12.508 1.969 -4.373 1.00 0.00 C ATOM 180 OE1 GLU A 12 -11.551 1.459 -4.992 1.00 0.00 O ATOM 181 OE2 GLU A 12 -12.940 3.118 -4.607 1.00 0.00 O ATOM 0 H GLU A 12 -12.392 1.974 0.578 1.00 0.00 H new ATOM 0 HA GLU A 12 -14.314 0.482 -1.065 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -12.513 2.433 -1.705 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -11.509 1.019 -1.955 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -13.130 0.097 -3.545 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -14.235 1.421 -3.234 1.00 0.00 H new ATOM 188 N SER A 13 -13.198 -1.741 -1.186 1.00 0.00 N ATOM 189 CA SER A 13 -12.694 -3.105 -1.067 1.00 0.00 C ATOM 190 C SER A 13 -12.240 -3.624 -2.429 1.00 0.00 C ATOM 191 O SER A 13 -12.591 -3.058 -3.464 1.00 0.00 O ATOM 192 CB SER A 13 -13.772 -4.023 -0.489 1.00 0.00 C ATOM 193 OG SER A 13 -15.009 -3.840 -1.155 1.00 0.00 O ATOM 0 H SER A 13 -14.010 -1.648 -1.796 1.00 0.00 H new ATOM 0 HA SER A 13 -11.839 -3.099 -0.391 1.00 0.00 H new ATOM 0 HB2 SER A 13 -13.456 -5.062 -0.581 1.00 0.00 H new ATOM 0 HB3 SER A 13 -13.895 -3.820 0.575 1.00 0.00 H new ATOM 0 HG SER A 13 -15.681 -4.439 -0.768 1.00 0.00 H new ATOM 199 N ALA A 14 -11.457 -4.699 -2.427 1.00 0.00 N ATOM 200 CA ALA A 14 -10.959 -5.278 -3.670 1.00 0.00 C ATOM 201 C ALA A 14 -11.604 -6.634 -3.946 1.00 0.00 C ATOM 202 O ALA A 14 -11.971 -7.359 -3.022 1.00 0.00 O ATOM 203 CB ALA A 14 -9.443 -5.404 -3.620 1.00 0.00 C ATOM 0 H ALA A 14 -11.155 -5.185 -1.582 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.229 -4.611 -4.488 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.083 -5.837 -4.553 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -9.000 -4.417 -3.483 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.159 -6.048 -2.788 1.00 0.00 H new ATOM 209 N SER A 15 -11.742 -6.965 -5.228 1.00 0.00 N ATOM 210 CA SER A 15 -12.348 -8.230 -5.635 1.00 0.00 C ATOM 211 C SER A 15 -11.341 -9.376 -5.569 1.00 0.00 C ATOM 212 O SER A 15 -11.720 -10.536 -5.415 1.00 0.00 O ATOM 213 CB SER A 15 -12.911 -8.114 -7.052 1.00 0.00 C ATOM 214 OG SER A 15 -14.001 -8.999 -7.243 1.00 0.00 O ATOM 0 H SER A 15 -11.442 -6.374 -6.003 1.00 0.00 H new ATOM 0 HA SER A 15 -13.159 -8.450 -4.941 1.00 0.00 H new ATOM 0 HB2 SER A 15 -13.234 -7.089 -7.235 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.128 -8.335 -7.777 1.00 0.00 H new ATOM 0 HG SER A 15 -14.343 -8.904 -8.156 1.00 0.00 H new ATOM 220 N SER A 16 -10.059 -9.044 -5.690 1.00 0.00 N ATOM 221 CA SER A 16 -8.998 -10.045 -5.643 1.00 0.00 C ATOM 222 C SER A 16 -7.780 -9.513 -4.892 1.00 0.00 C ATOM 223 O SER A 16 -7.684 -8.317 -4.619 1.00 0.00 O ATOM 224 CB SER A 16 -8.596 -10.461 -7.059 1.00 0.00 C ATOM 225 OG SER A 16 -8.104 -11.790 -7.081 1.00 0.00 O ATOM 0 H SER A 16 -9.729 -8.088 -5.822 1.00 0.00 H new ATOM 0 HA SER A 16 -9.379 -10.916 -5.110 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.456 -10.377 -7.724 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.833 -9.781 -7.438 1.00 0.00 H new ATOM 0 HG SER A 16 -7.856 -12.032 -7.998 1.00 0.00 H new ATOM 231 N LEU A 17 -6.847 -10.406 -4.568 1.00 0.00 N ATOM 232 CA LEU A 17 -5.629 -10.020 -3.857 1.00 0.00 C ATOM 233 C LEU A 17 -4.912 -8.897 -4.599 1.00 0.00 C ATOM 234 O LEU A 17 -4.456 -7.925 -3.997 1.00 0.00 O ATOM 235 CB LEU A 17 -4.700 -11.230 -3.705 1.00 0.00 C ATOM 236 CG LEU A 17 -3.291 -10.921 -3.185 1.00 0.00 C ATOM 237 CD1 LEU A 17 -3.212 -11.147 -1.684 1.00 0.00 C ATOM 238 CD2 LEU A 17 -2.258 -11.772 -3.909 1.00 0.00 C ATOM 0 H LEU A 17 -6.910 -11.400 -4.786 1.00 0.00 H new ATOM 0 HA LEU A 17 -5.905 -9.660 -2.866 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.170 -11.943 -3.028 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.611 -11.721 -4.674 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.074 -9.872 -3.384 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.204 -10.922 -1.335 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.925 -10.494 -1.180 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.450 -12.187 -1.460 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.264 -11.540 -3.528 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.474 -12.827 -3.741 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.296 -11.559 -4.977 1.00 0.00 H new ATOM 250 N PHE A 18 -4.825 -9.045 -5.912 1.00 0.00 N ATOM 251 CA PHE A 18 -4.177 -8.062 -6.766 1.00 0.00 C ATOM 252 C PHE A 18 -4.933 -6.736 -6.755 1.00 0.00 C ATOM 253 O PHE A 18 -4.332 -5.671 -6.889 1.00 0.00 O ATOM 254 CB PHE A 18 -4.070 -8.590 -8.197 1.00 0.00 C ATOM 255 CG PHE A 18 -2.976 -9.604 -8.382 1.00 0.00 C ATOM 256 CD1 PHE A 18 -3.237 -10.957 -8.238 1.00 0.00 C ATOM 257 CD2 PHE A 18 -1.688 -9.203 -8.698 1.00 0.00 C ATOM 258 CE1 PHE A 18 -2.234 -11.892 -8.407 1.00 0.00 C ATOM 259 CE2 PHE A 18 -0.680 -10.134 -8.868 1.00 0.00 C ATOM 260 CZ PHE A 18 -0.953 -11.480 -8.723 1.00 0.00 C ATOM 0 H PHE A 18 -5.201 -9.849 -6.415 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.175 -7.887 -6.373 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.022 -9.038 -8.483 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.896 -7.753 -8.873 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.236 -11.285 -7.991 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.469 -8.152 -8.813 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.451 -12.944 -8.292 1.00 0.00 H new ATOM 0 HE2 PHE A 18 0.320 -9.809 -9.114 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.167 -12.209 -8.856 1.00 0.00 H new ATOM 270 N ASP A 19 -6.256 -6.808 -6.632 1.00 0.00 N ATOM 271 CA ASP A 19 -7.082 -5.605 -6.649 1.00 0.00 C ATOM 272 C ASP A 19 -6.687 -4.626 -5.545 1.00 0.00 C ATOM 273 O ASP A 19 -6.555 -3.431 -5.810 1.00 0.00 O ATOM 274 CB ASP A 19 -8.557 -5.976 -6.512 1.00 0.00 C ATOM 275 CG ASP A 19 -9.086 -6.705 -7.732 1.00 0.00 C ATOM 276 OD1 ASP A 19 -10.307 -6.636 -7.982 1.00 0.00 O ATOM 277 OD2 ASP A 19 -8.277 -7.345 -8.437 1.00 0.00 O ATOM 0 H ASP A 19 -6.775 -7.679 -6.520 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.918 -5.110 -7.606 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -8.691 -6.604 -5.631 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -9.143 -5.071 -6.351 1.00 0.00 H new ATOM 282 N LEU A 20 -6.473 -5.109 -4.318 1.00 0.00 N ATOM 283 CA LEU A 20 -6.071 -4.212 -3.242 1.00 0.00 C ATOM 284 C LEU A 20 -4.624 -3.782 -3.425 1.00 0.00 C ATOM 285 O LEU A 20 -4.277 -2.626 -3.193 1.00 0.00 O ATOM 286 CB LEU A 20 -6.241 -4.863 -1.875 1.00 0.00 C ATOM 287 CG LEU A 20 -5.830 -3.977 -0.700 1.00 0.00 C ATOM 288 CD1 LEU A 20 -6.774 -2.794 -0.571 1.00 0.00 C ATOM 289 CD2 LEU A 20 -5.799 -4.782 0.586 1.00 0.00 C ATOM 0 H LEU A 20 -6.569 -6.089 -4.053 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.720 -3.338 -3.286 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -7.285 -5.151 -1.750 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.652 -5.780 -1.847 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.827 -3.595 -0.888 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.467 -2.173 0.271 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.745 -2.204 -1.487 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -7.789 -3.155 -0.404 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.504 -4.136 1.413 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.789 -5.193 0.782 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.081 -5.596 0.488 1.00 0.00 H new ATOM 301 N GLN A 21 -3.780 -4.720 -3.846 1.00 0.00 N ATOM 302 CA GLN A 21 -2.370 -4.426 -4.063 1.00 0.00 C ATOM 303 C GLN A 21 -2.223 -3.293 -5.070 1.00 0.00 C ATOM 304 O GLN A 21 -1.500 -2.327 -4.834 1.00 0.00 O ATOM 305 CB GLN A 21 -1.639 -5.675 -4.566 1.00 0.00 C ATOM 306 CG GLN A 21 -0.590 -6.199 -3.598 1.00 0.00 C ATOM 307 CD GLN A 21 0.369 -7.175 -4.252 1.00 0.00 C ATOM 308 OE1 GLN A 21 1.165 -6.799 -5.112 1.00 0.00 O ATOM 309 NE2 GLN A 21 0.296 -8.438 -3.846 1.00 0.00 N ATOM 0 H GLN A 21 -4.048 -5.685 -4.042 1.00 0.00 H new ATOM 0 HA GLN A 21 -1.926 -4.118 -3.116 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -2.370 -6.461 -4.757 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -1.160 -5.447 -5.518 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -0.027 -5.360 -3.189 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -1.086 -6.689 -2.760 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -0.379 -8.705 -3.130 1.00 0.00 H new ATOM 0 HE22 GLN A 21 0.915 -9.140 -4.250 1.00 0.00 H new ATOM 318 N ARG A 22 -2.931 -3.415 -6.186 1.00 0.00 N ATOM 319 CA ARG A 22 -2.901 -2.397 -7.225 1.00 0.00 C ATOM 320 C ARG A 22 -3.671 -1.156 -6.783 1.00 0.00 C ATOM 321 O ARG A 22 -3.324 -0.035 -7.150 1.00 0.00 O ATOM 322 CB ARG A 22 -3.486 -2.948 -8.527 1.00 0.00 C ATOM 323 CG ARG A 22 -2.442 -3.186 -9.606 1.00 0.00 C ATOM 324 CD ARG A 22 -2.854 -4.310 -10.543 1.00 0.00 C ATOM 325 NE ARG A 22 -1.699 -4.971 -11.146 1.00 0.00 N ATOM 326 CZ ARG A 22 -1.743 -6.179 -11.703 1.00 0.00 C ATOM 327 NH1 ARG A 22 -2.882 -6.860 -11.739 1.00 0.00 N ATOM 328 NH2 ARG A 22 -0.646 -6.708 -12.227 1.00 0.00 N ATOM 0 H ARG A 22 -3.534 -4.211 -6.394 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.863 -2.115 -7.400 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -4.001 -3.886 -8.317 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -4.234 -2.251 -8.904 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.294 -2.270 -10.178 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.487 -3.430 -9.142 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.445 -5.043 -9.993 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -3.494 -3.910 -11.329 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.806 -4.478 -11.140 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.730 -6.458 -11.338 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.910 -7.785 -12.167 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.232 -6.189 -12.203 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.680 -7.634 -12.654 1.00 0.00 H new ATOM 342 N HIS A 23 -4.722 -1.367 -5.993 1.00 0.00 N ATOM 343 CA HIS A 23 -5.542 -0.265 -5.505 1.00 0.00 C ATOM 344 C HIS A 23 -4.769 0.578 -4.496 1.00 0.00 C ATOM 345 O HIS A 23 -4.751 1.803 -4.581 1.00 0.00 O ATOM 346 CB HIS A 23 -6.832 -0.814 -4.876 1.00 0.00 C ATOM 347 CG HIS A 23 -7.440 0.064 -3.824 1.00 0.00 C ATOM 348 ND1 HIS A 23 -8.563 0.837 -4.041 1.00 0.00 N ATOM 349 CD2 HIS A 23 -7.083 0.277 -2.537 1.00 0.00 C ATOM 350 CE1 HIS A 23 -8.868 1.487 -2.931 1.00 0.00 C ATOM 351 NE2 HIS A 23 -7.986 1.162 -2.004 1.00 0.00 N ATOM 0 H HIS A 23 -5.024 -2.289 -5.679 1.00 0.00 H new ATOM 0 HA HIS A 23 -5.805 0.376 -6.347 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.566 -0.973 -5.666 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -6.620 -1.789 -4.438 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -9.077 0.897 -4.920 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -6.243 -0.167 -2.024 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -9.697 2.168 -2.804 1.00 0.00 H new ATOM 359 N LEU A 24 -4.133 -0.087 -3.542 1.00 0.00 N ATOM 360 CA LEU A 24 -3.365 0.603 -2.516 1.00 0.00 C ATOM 361 C LEU A 24 -2.110 1.238 -3.096 1.00 0.00 C ATOM 362 O LEU A 24 -1.740 2.354 -2.734 1.00 0.00 O ATOM 363 CB LEU A 24 -2.993 -0.367 -1.389 1.00 0.00 C ATOM 364 CG LEU A 24 -3.714 -0.123 -0.061 1.00 0.00 C ATOM 365 CD1 LEU A 24 -3.814 -1.412 0.740 1.00 0.00 C ATOM 366 CD2 LEU A 24 -2.999 0.954 0.741 1.00 0.00 C ATOM 0 H LEU A 24 -4.134 -1.103 -3.457 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.989 1.400 -2.111 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.207 -1.383 -1.720 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.918 -0.307 -1.218 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.725 0.222 -0.276 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.330 -1.217 1.680 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.371 -2.154 0.168 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.813 -1.790 0.947 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.524 1.116 1.682 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.977 0.637 0.946 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.983 1.883 0.170 1.00 0.00 H new ATOM 378 N LEU A 25 -1.451 0.516 -3.986 1.00 0.00 N ATOM 379 CA LEU A 25 -0.227 1.004 -4.604 1.00 0.00 C ATOM 380 C LEU A 25 -0.491 2.212 -5.502 1.00 0.00 C ATOM 381 O LEU A 25 0.230 3.207 -5.446 1.00 0.00 O ATOM 382 CB LEU A 25 0.389 -0.128 -5.428 1.00 0.00 C ATOM 383 CG LEU A 25 1.869 0.013 -5.791 1.00 0.00 C ATOM 384 CD1 LEU A 25 2.181 -0.874 -6.982 1.00 0.00 C ATOM 385 CD2 LEU A 25 2.234 1.459 -6.099 1.00 0.00 C ATOM 0 H LEU A 25 -1.742 -0.411 -4.298 1.00 0.00 H new ATOM 0 HA LEU A 25 0.457 1.323 -3.818 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.261 -1.059 -4.876 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.180 -0.225 -6.352 1.00 0.00 H new ATOM 0 HG LEU A 25 2.465 -0.299 -4.934 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.235 -0.776 -7.243 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.965 -1.912 -6.729 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.567 -0.572 -7.831 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.292 1.521 -6.353 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.638 1.813 -6.940 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.033 2.079 -5.225 1.00 0.00 H new ATOM 397 N LYS A 26 -1.518 2.116 -6.336 1.00 0.00 N ATOM 398 CA LYS A 26 -1.861 3.201 -7.251 1.00 0.00 C ATOM 399 C LYS A 26 -2.644 4.323 -6.575 1.00 0.00 C ATOM 400 O LYS A 26 -2.427 5.502 -6.853 1.00 0.00 O ATOM 401 CB LYS A 26 -2.679 2.658 -8.421 1.00 0.00 C ATOM 402 CG LYS A 26 -2.077 1.422 -9.065 1.00 0.00 C ATOM 403 CD LYS A 26 -1.264 1.774 -10.300 1.00 0.00 C ATOM 404 CE LYS A 26 0.129 2.260 -9.931 1.00 0.00 C ATOM 405 NZ LYS A 26 0.508 3.484 -10.688 1.00 0.00 N ATOM 0 H LYS A 26 -2.128 1.301 -6.399 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.919 3.622 -7.602 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.684 2.422 -8.071 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.779 3.438 -9.176 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.441 0.909 -8.344 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.873 0.729 -9.338 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.186 0.900 -10.947 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.781 2.547 -10.869 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.170 2.467 -8.862 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.854 1.471 -10.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.464 3.783 -10.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.494 3.280 -11.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.169 4.245 -10.478 1.00 0.00 H new ATOM 419 N ASP A 27 -3.593 3.941 -5.730 1.00 0.00 N ATOM 420 CA ASP A 27 -4.461 4.911 -5.059 1.00 0.00 C ATOM 421 C ASP A 27 -3.853 5.516 -3.794 1.00 0.00 C ATOM 422 O ASP A 27 -3.943 6.724 -3.578 1.00 0.00 O ATOM 423 CB ASP A 27 -5.798 4.256 -4.718 1.00 0.00 C ATOM 424 CG ASP A 27 -6.892 5.274 -4.457 1.00 0.00 C ATOM 425 OD1 ASP A 27 -6.741 6.434 -4.895 1.00 0.00 O ATOM 426 OD2 ASP A 27 -7.899 4.911 -3.814 1.00 0.00 O ATOM 0 H ASP A 27 -3.784 2.968 -5.491 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.597 5.734 -5.761 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.100 3.605 -5.538 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.676 3.624 -3.838 1.00 0.00 H new ATOM 431 N HIS A 28 -3.273 4.681 -2.943 1.00 0.00 N ATOM 432 CA HIS A 28 -2.705 5.165 -1.685 1.00 0.00 C ATOM 433 C HIS A 28 -1.223 5.514 -1.807 1.00 0.00 C ATOM 434 O HIS A 28 -0.580 5.851 -0.813 1.00 0.00 O ATOM 435 CB HIS A 28 -2.915 4.134 -0.574 1.00 0.00 C ATOM 436 CG HIS A 28 -4.359 3.889 -0.246 1.00 0.00 C ATOM 437 ND1 HIS A 28 -5.141 4.791 0.445 1.00 0.00 N ATOM 438 CD2 HIS A 28 -5.160 2.829 -0.510 1.00 0.00 C ATOM 439 CE1 HIS A 28 -6.358 4.293 0.592 1.00 0.00 C ATOM 440 NE2 HIS A 28 -6.392 3.103 0.020 1.00 0.00 N ATOM 0 H HIS A 28 -3.182 3.676 -3.094 1.00 0.00 H new ATOM 0 HA HIS A 28 -3.232 6.085 -1.432 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.454 3.192 -0.872 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.399 4.471 0.325 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -4.830 5.700 0.789 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -4.878 1.932 -1.041 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -7.183 4.777 1.094 1.00 0.00 H new ATOM 448 N VAL A 29 -0.682 5.445 -3.018 1.00 0.00 N ATOM 449 CA VAL A 29 0.724 5.770 -3.238 1.00 0.00 C ATOM 450 C VAL A 29 1.035 5.892 -4.717 1.00 0.00 C ATOM 451 O VAL A 29 1.784 5.095 -5.285 1.00 0.00 O ATOM 452 CB VAL A 29 1.665 4.734 -2.605 1.00 0.00 C ATOM 453 CG1 VAL A 29 2.034 5.170 -1.201 1.00 0.00 C ATOM 454 CG2 VAL A 29 1.028 3.354 -2.604 1.00 0.00 C ATOM 0 H VAL A 29 -1.191 5.169 -3.858 1.00 0.00 H new ATOM 0 HA VAL A 29 0.895 6.731 -2.753 1.00 0.00 H new ATOM 0 HB VAL A 29 2.576 4.671 -3.200 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.702 4.433 -0.755 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.535 6.137 -1.240 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.131 5.254 -0.597 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.713 2.637 -2.151 1.00 0.00 H new ATOM 0 HG22 VAL A 29 0.101 3.382 -2.031 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.813 3.052 -3.629 1.00 0.00 H new ATOM 464 N SER A 30 0.452 6.902 -5.329 1.00 0.00 N ATOM 465 CA SER A 30 0.642 7.164 -6.741 1.00 0.00 C ATOM 466 C SER A 30 2.033 7.728 -7.015 1.00 0.00 C ATOM 467 O SER A 30 2.564 7.588 -8.116 1.00 0.00 O ATOM 468 CB SER A 30 -0.426 8.142 -7.199 1.00 0.00 C ATOM 469 OG SER A 30 -0.353 8.375 -8.595 1.00 0.00 O ATOM 0 H SER A 30 -0.167 7.565 -4.862 1.00 0.00 H new ATOM 0 HA SER A 30 0.555 6.229 -7.295 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.411 7.751 -6.945 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.310 9.085 -6.665 1.00 0.00 H new ATOM 0 HG SER A 30 -1.054 9.007 -8.858 1.00 0.00 H new ATOM 475 N GLN A 31 2.619 8.365 -6.004 1.00 0.00 N ATOM 476 CA GLN A 31 3.950 8.950 -6.132 1.00 0.00 C ATOM 477 C GLN A 31 3.951 10.090 -7.146 1.00 0.00 C ATOM 478 O GLN A 31 3.962 9.861 -8.355 1.00 0.00 O ATOM 479 CB GLN A 31 4.965 7.882 -6.546 1.00 0.00 C ATOM 480 CG GLN A 31 5.010 6.688 -5.606 1.00 0.00 C ATOM 481 CD GLN A 31 5.697 5.486 -6.223 1.00 0.00 C ATOM 482 OE1 GLN A 31 5.064 4.671 -6.893 1.00 0.00 O ATOM 483 NE2 GLN A 31 7.001 5.371 -5.999 1.00 0.00 N ATOM 0 H GLN A 31 2.192 8.489 -5.086 1.00 0.00 H new ATOM 0 HA GLN A 31 4.235 9.353 -5.160 1.00 0.00 H new ATOM 0 HB2 GLN A 31 4.724 7.534 -7.551 1.00 0.00 H new ATOM 0 HB3 GLN A 31 5.956 8.334 -6.594 1.00 0.00 H new ATOM 0 HG2 GLN A 31 5.531 6.970 -4.691 1.00 0.00 H new ATOM 0 HG3 GLN A 31 3.994 6.415 -5.322 1.00 0.00 H new ATOM 0 HE21 GLN A 31 7.486 6.071 -5.437 1.00 0.00 H new ATOM 0 HE22 GLN A 31 7.518 4.583 -6.389 1.00 0.00 H new ATOM 492 N ASP A 32 3.943 11.320 -6.642 1.00 0.00 N ATOM 493 CA ASP A 32 3.946 12.501 -7.499 1.00 0.00 C ATOM 494 C ASP A 32 5.295 12.673 -8.179 1.00 0.00 C ATOM 495 O ASP A 32 5.376 13.066 -9.342 1.00 0.00 O ATOM 496 CB ASP A 32 3.649 13.749 -6.672 1.00 0.00 C ATOM 497 CG ASP A 32 2.844 14.777 -7.443 1.00 0.00 C ATOM 498 OD1 ASP A 32 1.601 14.664 -7.462 1.00 0.00 O ATOM 499 OD2 ASP A 32 3.458 15.696 -8.026 1.00 0.00 O ATOM 0 H ASP A 32 3.934 11.525 -5.643 1.00 0.00 H new ATOM 0 HA ASP A 32 3.176 12.366 -8.259 1.00 0.00 H new ATOM 0 HB2 ASP A 32 3.103 13.464 -5.773 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.588 14.197 -6.346 1.00 0.00 H new ATOM 504 N PHE A 33 6.353 12.386 -7.434 1.00 0.00 N ATOM 505 CA PHE A 33 7.706 12.517 -7.945 1.00 0.00 C ATOM 506 C PHE A 33 8.577 11.364 -7.456 1.00 0.00 C ATOM 507 O PHE A 33 8.069 10.343 -6.992 1.00 0.00 O ATOM 508 CB PHE A 33 8.299 13.860 -7.507 1.00 0.00 C ATOM 509 CG PHE A 33 7.731 15.037 -8.247 1.00 0.00 C ATOM 510 CD1 PHE A 33 6.604 15.691 -7.776 1.00 0.00 C ATOM 511 CD2 PHE A 33 8.326 15.491 -9.413 1.00 0.00 C ATOM 512 CE1 PHE A 33 6.081 16.775 -8.454 1.00 0.00 C ATOM 513 CE2 PHE A 33 7.807 16.574 -10.097 1.00 0.00 C ATOM 514 CZ PHE A 33 6.683 17.217 -9.616 1.00 0.00 C ATOM 0 H PHE A 33 6.298 12.060 -6.469 1.00 0.00 H new ATOM 0 HA PHE A 33 7.676 12.482 -9.034 1.00 0.00 H new ATOM 0 HB2 PHE A 33 8.125 13.994 -6.439 1.00 0.00 H new ATOM 0 HB3 PHE A 33 9.379 13.836 -7.653 1.00 0.00 H new ATOM 0 HD1 PHE A 33 6.129 15.349 -6.868 1.00 0.00 H new ATOM 0 HD2 PHE A 33 9.206 14.993 -9.792 1.00 0.00 H new ATOM 0 HE1 PHE A 33 5.202 17.276 -8.076 1.00 0.00 H new ATOM 0 HE2 PHE A 33 8.279 16.917 -11.006 1.00 0.00 H new ATOM 0 HZ PHE A 33 6.275 18.064 -10.148 1.00 0.00 H new ATOM 524 N LYS A 34 9.886 11.533 -7.565 1.00 0.00 N ATOM 525 CA LYS A 34 10.830 10.507 -7.137 1.00 0.00 C ATOM 526 C LYS A 34 11.786 11.052 -6.081 1.00 0.00 C ATOM 527 O LYS A 34 12.400 12.103 -6.268 1.00 0.00 O ATOM 528 CB LYS A 34 11.622 9.982 -8.335 1.00 0.00 C ATOM 529 CG LYS A 34 10.924 8.855 -9.079 1.00 0.00 C ATOM 530 CD LYS A 34 11.777 8.333 -10.225 1.00 0.00 C ATOM 531 CE LYS A 34 11.955 9.384 -11.309 1.00 0.00 C ATOM 532 NZ LYS A 34 13.219 10.152 -11.135 1.00 0.00 N ATOM 0 H LYS A 34 10.321 12.373 -7.947 1.00 0.00 H new ATOM 0 HA LYS A 34 10.262 9.687 -6.698 1.00 0.00 H new ATOM 0 HB2 LYS A 34 11.806 10.804 -9.027 1.00 0.00 H new ATOM 0 HB3 LYS A 34 12.595 9.631 -7.991 1.00 0.00 H new ATOM 0 HG2 LYS A 34 10.705 8.042 -8.387 1.00 0.00 H new ATOM 0 HG3 LYS A 34 9.969 9.210 -9.467 1.00 0.00 H new ATOM 0 HD2 LYS A 34 12.753 8.031 -9.845 1.00 0.00 H new ATOM 0 HD3 LYS A 34 11.312 7.444 -10.651 1.00 0.00 H new ATOM 0 HE2 LYS A 34 11.955 8.901 -12.286 1.00 0.00 H new ATOM 0 HE3 LYS A 34 11.108 10.070 -11.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 13.033 11.165 -11.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 13.585 10.004 -10.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 13.922 9.824 -11.827 1.00 0.00 H new ATOM 546 N HIS A 35 11.908 10.330 -4.972 1.00 0.00 N ATOM 547 CA HIS A 35 12.791 10.740 -3.886 1.00 0.00 C ATOM 548 C HIS A 35 14.170 10.099 -4.038 1.00 0.00 C ATOM 549 O HIS A 35 14.292 8.874 -4.063 1.00 0.00 O ATOM 550 CB HIS A 35 12.183 10.355 -2.536 1.00 0.00 C ATOM 551 CG HIS A 35 10.754 10.774 -2.381 1.00 0.00 C ATOM 552 ND1 HIS A 35 9.739 9.891 -2.080 1.00 0.00 N ATOM 553 CD2 HIS A 35 10.172 11.992 -2.487 1.00 0.00 C ATOM 554 CE1 HIS A 35 8.594 10.547 -2.008 1.00 0.00 C ATOM 555 NE2 HIS A 35 8.830 11.823 -2.250 1.00 0.00 N ATOM 0 H HIS A 35 11.407 9.458 -4.802 1.00 0.00 H new ATOM 0 HA HIS A 35 12.905 11.823 -3.930 1.00 0.00 H new ATOM 0 HB2 HIS A 35 12.252 9.274 -2.411 1.00 0.00 H new ATOM 0 HB3 HIS A 35 12.774 10.806 -1.739 1.00 0.00 H new ATOM 0 HD2 HIS A 35 10.670 12.923 -2.715 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.630 10.113 -1.789 1.00 0.00 H new ATOM 0 HE2 HIS A 35 8.129 12.564 -2.259 1.00 0.00 H new ATOM 564 N PRO A 36 15.234 10.917 -4.143 1.00 0.00 N ATOM 565 CA PRO A 36 16.604 10.413 -4.294 1.00 0.00 C ATOM 566 C PRO A 36 16.978 9.417 -3.202 1.00 0.00 C ATOM 567 O PRO A 36 17.491 8.334 -3.486 1.00 0.00 O ATOM 568 CB PRO A 36 17.465 11.674 -4.185 1.00 0.00 C ATOM 569 CG PRO A 36 16.562 12.786 -4.590 1.00 0.00 C ATOM 570 CD PRO A 36 15.188 12.392 -4.125 1.00 0.00 C ATOM 0 HA PRO A 36 16.736 9.872 -5.231 1.00 0.00 H new ATOM 0 HB2 PRO A 36 17.835 11.814 -3.169 1.00 0.00 H new ATOM 0 HB3 PRO A 36 18.337 11.615 -4.836 1.00 0.00 H new ATOM 0 HG2 PRO A 36 16.873 13.727 -4.136 1.00 0.00 H new ATOM 0 HG3 PRO A 36 16.582 12.932 -5.670 1.00 0.00 H new ATOM 0 HD2 PRO A 36 14.976 12.776 -3.127 1.00 0.00 H new ATOM 0 HD3 PRO A 36 14.413 12.778 -4.787 1.00 0.00 H new ATOM 578 N MET A 37 16.718 9.790 -1.954 1.00 0.00 N ATOM 579 CA MET A 37 17.028 8.929 -0.819 1.00 0.00 C ATOM 580 C MET A 37 15.916 8.984 0.224 1.00 0.00 C ATOM 581 O MET A 37 15.960 9.794 1.150 1.00 0.00 O ATOM 582 CB MET A 37 18.357 9.343 -0.185 1.00 0.00 C ATOM 583 CG MET A 37 19.511 9.401 -1.172 1.00 0.00 C ATOM 584 SD MET A 37 20.926 10.317 -0.533 1.00 0.00 S ATOM 585 CE MET A 37 21.794 10.702 -2.051 1.00 0.00 C ATOM 0 H MET A 37 16.293 10.683 -1.703 1.00 0.00 H new ATOM 0 HA MET A 37 17.111 7.905 -1.184 1.00 0.00 H new ATOM 0 HB2 MET A 37 18.239 10.322 0.280 1.00 0.00 H new ATOM 0 HB3 MET A 37 18.605 8.640 0.610 1.00 0.00 H new ATOM 0 HG2 MET A 37 19.822 8.387 -1.421 1.00 0.00 H new ATOM 0 HG3 MET A 37 19.170 9.866 -2.097 1.00 0.00 H new ATOM 0 HE1 MET A 37 22.696 11.269 -1.821 1.00 0.00 H new ATOM 0 HE2 MET A 37 22.067 9.777 -2.559 1.00 0.00 H new ATOM 0 HE3 MET A 37 21.148 11.294 -2.699 1.00 0.00 H new ATOM 595 N GLU A 38 14.919 8.119 0.067 1.00 0.00 N ATOM 596 CA GLU A 38 13.797 8.073 0.996 1.00 0.00 C ATOM 597 C GLU A 38 12.983 6.793 0.809 1.00 0.00 C ATOM 598 O GLU A 38 12.124 6.718 -0.069 1.00 0.00 O ATOM 599 CB GLU A 38 12.899 9.298 0.801 1.00 0.00 C ATOM 600 CG GLU A 38 12.924 10.262 1.976 1.00 0.00 C ATOM 601 CD GLU A 38 11.537 10.590 2.494 1.00 0.00 C ATOM 602 OE1 GLU A 38 10.889 9.688 3.066 1.00 0.00 O ATOM 603 OE2 GLU A 38 11.100 11.748 2.330 1.00 0.00 O ATOM 0 H GLU A 38 14.866 7.442 -0.694 1.00 0.00 H new ATOM 0 HA GLU A 38 14.196 8.080 2.010 1.00 0.00 H new ATOM 0 HB2 GLU A 38 13.211 9.827 -0.099 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.874 8.965 0.636 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.516 9.830 2.783 1.00 0.00 H new ATOM 0 HG3 GLU A 38 13.422 11.183 1.674 1.00 0.00 H new ATOM 610 N PRO A 39 13.242 5.764 1.637 1.00 0.00 N ATOM 611 CA PRO A 39 12.526 4.487 1.556 1.00 0.00 C ATOM 612 C PRO A 39 11.016 4.664 1.666 1.00 0.00 C ATOM 613 O PRO A 39 10.535 5.636 2.249 1.00 0.00 O ATOM 614 CB PRO A 39 13.056 3.696 2.756 1.00 0.00 C ATOM 615 CG PRO A 39 14.378 4.308 3.063 1.00 0.00 C ATOM 616 CD PRO A 39 14.248 5.764 2.715 1.00 0.00 C ATOM 0 HA PRO A 39 12.690 3.992 0.599 1.00 0.00 H new ATOM 0 HB2 PRO A 39 12.379 3.769 3.607 1.00 0.00 H new ATOM 0 HB3 PRO A 39 13.156 2.637 2.518 1.00 0.00 H new ATOM 0 HG2 PRO A 39 14.633 4.179 4.115 1.00 0.00 H new ATOM 0 HG3 PRO A 39 15.171 3.837 2.482 1.00 0.00 H new ATOM 0 HD2 PRO A 39 13.921 6.355 3.571 1.00 0.00 H new ATOM 0 HD3 PRO A 39 15.196 6.184 2.381 1.00 0.00 H new ATOM 624 N LEU A 40 10.272 3.719 1.101 1.00 0.00 N ATOM 625 CA LEU A 40 8.816 3.772 1.135 1.00 0.00 C ATOM 626 C LEU A 40 8.278 3.023 2.352 1.00 0.00 C ATOM 627 O LEU A 40 8.436 1.808 2.469 1.00 0.00 O ATOM 628 CB LEU A 40 8.236 3.188 -0.154 1.00 0.00 C ATOM 629 CG LEU A 40 7.350 4.144 -0.955 1.00 0.00 C ATOM 630 CD1 LEU A 40 7.274 3.710 -2.410 1.00 0.00 C ATOM 631 CD2 LEU A 40 5.958 4.221 -0.346 1.00 0.00 C ATOM 0 H LEU A 40 10.654 2.908 0.614 1.00 0.00 H new ATOM 0 HA LEU A 40 8.509 4.815 1.214 1.00 0.00 H new ATOM 0 HB2 LEU A 40 9.059 2.861 -0.789 1.00 0.00 H new ATOM 0 HB3 LEU A 40 7.654 2.301 0.096 1.00 0.00 H new ATOM 0 HG LEU A 40 7.796 5.138 -0.917 1.00 0.00 H new ATOM 0 HD11 LEU A 40 6.639 4.402 -2.963 1.00 0.00 H new ATOM 0 HD12 LEU A 40 8.275 3.710 -2.842 1.00 0.00 H new ATOM 0 HD13 LEU A 40 6.853 2.706 -2.469 1.00 0.00 H new ATOM 0 HD21 LEU A 40 5.343 4.906 -0.930 1.00 0.00 H new ATOM 0 HD22 LEU A 40 5.503 3.230 -0.351 1.00 0.00 H new ATOM 0 HD23 LEU A 40 6.029 4.582 0.680 1.00 0.00 H new ATOM 643 N ALA A 41 7.657 3.766 3.262 1.00 0.00 N ATOM 644 CA ALA A 41 7.106 3.196 4.487 1.00 0.00 C ATOM 645 C ALA A 41 5.602 2.965 4.385 1.00 0.00 C ATOM 646 O ALA A 41 4.903 3.664 3.651 1.00 0.00 O ATOM 647 CB ALA A 41 7.422 4.097 5.671 1.00 0.00 C ATOM 0 H ALA A 41 7.522 4.773 3.173 1.00 0.00 H new ATOM 0 HA ALA A 41 7.575 2.223 4.637 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.006 3.662 6.580 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.503 4.194 5.776 1.00 0.00 H new ATOM 0 HB3 ALA A 41 6.984 5.081 5.506 1.00 0.00 H new ATOM 653 N CYS A 42 5.110 1.981 5.136 1.00 0.00 N ATOM 654 CA CYS A 42 3.687 1.658 5.142 1.00 0.00 C ATOM 655 C CYS A 42 2.891 2.865 5.616 1.00 0.00 C ATOM 656 O CYS A 42 3.339 3.615 6.483 1.00 0.00 O ATOM 657 CB CYS A 42 3.417 0.463 6.056 1.00 0.00 C ATOM 658 SG CYS A 42 1.898 -0.451 5.675 1.00 0.00 S ATOM 0 H CYS A 42 5.677 1.394 5.748 1.00 0.00 H new ATOM 0 HA CYS A 42 3.379 1.398 4.129 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.263 -0.222 5.996 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.365 0.815 7.086 1.00 0.00 H new ATOM 663 N ASN A 43 1.730 3.069 5.015 1.00 0.00 N ATOM 664 CA ASN A 43 0.895 4.212 5.346 1.00 0.00 C ATOM 665 C ASN A 43 -0.358 3.804 6.113 1.00 0.00 C ATOM 666 O ASN A 43 -1.436 4.359 5.900 1.00 0.00 O ATOM 667 CB ASN A 43 0.525 4.952 4.061 1.00 0.00 C ATOM 668 CG ASN A 43 1.750 5.246 3.212 1.00 0.00 C ATOM 669 OD1 ASN A 43 2.158 6.399 3.074 1.00 0.00 O ATOM 670 ND2 ASN A 43 2.345 4.202 2.636 1.00 0.00 N ATOM 0 H ASN A 43 1.344 2.458 4.295 1.00 0.00 H new ATOM 0 HA ASN A 43 1.463 4.872 6.002 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.181 4.353 3.486 1.00 0.00 H new ATOM 0 HB3 ASN A 43 0.022 5.886 4.311 1.00 0.00 H new ATOM 0 HD21 ASN A 43 3.171 4.343 2.055 1.00 0.00 H new ATOM 0 HD22 ASN A 43 1.974 3.262 2.776 1.00 0.00 H new ATOM 677 N TRP A 44 -0.207 2.844 7.020 1.00 0.00 N ATOM 678 CA TRP A 44 -1.326 2.383 7.832 1.00 0.00 C ATOM 679 C TRP A 44 -1.356 3.126 9.164 1.00 0.00 C ATOM 680 O TRP A 44 -0.316 3.522 9.690 1.00 0.00 O ATOM 681 CB TRP A 44 -1.242 0.874 8.061 1.00 0.00 C ATOM 682 CG TRP A 44 -2.430 0.130 7.530 1.00 0.00 C ATOM 683 CD1 TRP A 44 -3.632 -0.053 8.151 1.00 0.00 C ATOM 684 CD2 TRP A 44 -2.529 -0.529 6.264 1.00 0.00 C ATOM 685 NE1 TRP A 44 -4.469 -0.793 7.350 1.00 0.00 N ATOM 686 CE2 TRP A 44 -3.814 -1.096 6.186 1.00 0.00 C ATOM 687 CE3 TRP A 44 -1.654 -0.696 5.189 1.00 0.00 C ATOM 688 CZ2 TRP A 44 -4.244 -1.817 5.075 1.00 0.00 C ATOM 689 CZ3 TRP A 44 -2.080 -1.411 4.088 1.00 0.00 C ATOM 690 CH2 TRP A 44 -3.366 -1.964 4.037 1.00 0.00 C ATOM 0 H TRP A 44 0.677 2.372 7.210 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.251 2.595 7.296 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -0.339 0.490 7.586 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -1.147 0.680 9.129 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -3.888 0.328 9.129 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.422 -1.071 7.584 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -0.661 -0.273 5.218 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -5.235 -2.245 5.035 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -1.410 -1.546 3.252 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -3.670 -2.517 3.161 1.00 0.00 H new ATOM 701 N GLU A 45 -2.556 3.326 9.694 1.00 0.00 N ATOM 702 CA GLU A 45 -2.734 4.040 10.956 1.00 0.00 C ATOM 703 C GLU A 45 -1.840 3.491 12.070 1.00 0.00 C ATOM 704 O GLU A 45 -1.109 4.245 12.712 1.00 0.00 O ATOM 705 CB GLU A 45 -4.200 3.985 11.396 1.00 0.00 C ATOM 706 CG GLU A 45 -4.865 2.637 11.158 1.00 0.00 C ATOM 707 CD GLU A 45 -5.393 2.012 12.435 1.00 0.00 C ATOM 708 OE1 GLU A 45 -4.791 1.024 12.906 1.00 0.00 O ATOM 709 OE2 GLU A 45 -6.408 2.512 12.965 1.00 0.00 O ATOM 0 H GLU A 45 -3.425 3.003 9.269 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.440 5.075 10.779 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -4.260 4.226 12.457 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.758 4.754 10.862 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -5.686 2.761 10.452 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -4.148 1.959 10.696 1.00 0.00 H new ATOM 716 N ASP A 46 -1.918 2.186 12.318 1.00 0.00 N ATOM 717 CA ASP A 46 -1.129 1.569 13.382 1.00 0.00 C ATOM 718 C ASP A 46 0.108 0.840 12.856 1.00 0.00 C ATOM 719 O ASP A 46 1.087 0.675 13.584 1.00 0.00 O ATOM 720 CB ASP A 46 -1.998 0.593 14.177 1.00 0.00 C ATOM 721 CG ASP A 46 -1.466 0.353 15.577 1.00 0.00 C ATOM 722 OD1 ASP A 46 -1.782 1.158 16.478 1.00 0.00 O ATOM 723 OD2 ASP A 46 -0.734 -0.639 15.771 1.00 0.00 O ATOM 0 H ASP A 46 -2.514 1.539 11.802 1.00 0.00 H new ATOM 0 HA ASP A 46 -0.780 2.376 14.026 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -3.014 0.983 14.239 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -2.053 -0.357 13.645 1.00 0.00 H new ATOM 728 N CYS A 47 0.063 0.388 11.608 1.00 0.00 N ATOM 729 CA CYS A 47 1.192 -0.339 11.031 1.00 0.00 C ATOM 730 C CYS A 47 2.436 0.534 10.925 1.00 0.00 C ATOM 731 O CYS A 47 2.360 1.711 10.571 1.00 0.00 O ATOM 732 CB CYS A 47 0.840 -0.892 9.651 1.00 0.00 C ATOM 733 SG CYS A 47 1.963 -2.187 9.082 1.00 0.00 S ATOM 0 H CYS A 47 -0.732 0.509 10.981 1.00 0.00 H new ATOM 0 HA CYS A 47 1.410 -1.167 11.706 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -0.175 -1.288 9.676 1.00 0.00 H new ATOM 0 HB3 CYS A 47 0.846 -0.075 8.929 1.00 0.00 H new ATOM 738 N ASP A 48 3.585 -0.065 11.222 1.00 0.00 N ATOM 739 CA ASP A 48 4.862 0.634 11.150 1.00 0.00 C ATOM 740 C ASP A 48 5.780 -0.041 10.132 1.00 0.00 C ATOM 741 O ASP A 48 7.004 0.047 10.228 1.00 0.00 O ATOM 742 CB ASP A 48 5.534 0.662 12.524 1.00 0.00 C ATOM 743 CG ASP A 48 4.605 1.165 13.611 1.00 0.00 C ATOM 744 OD1 ASP A 48 4.609 0.579 14.714 1.00 0.00 O ATOM 745 OD2 ASP A 48 3.874 2.147 13.361 1.00 0.00 O ATOM 0 H ASP A 48 3.657 -1.039 11.516 1.00 0.00 H new ATOM 0 HA ASP A 48 4.676 1.659 10.831 1.00 0.00 H new ATOM 0 HB2 ASP A 48 5.877 -0.341 12.778 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.417 1.299 12.481 1.00 0.00 H new ATOM 750 N PHE A 49 5.173 -0.715 9.158 1.00 0.00 N ATOM 751 CA PHE A 49 5.919 -1.411 8.116 1.00 0.00 C ATOM 752 C PHE A 49 6.718 -0.432 7.265 1.00 0.00 C ATOM 753 O PHE A 49 6.264 0.673 6.977 1.00 0.00 O ATOM 754 CB PHE A 49 4.982 -2.239 7.232 1.00 0.00 C ATOM 755 CG PHE A 49 5.618 -2.686 5.943 1.00 0.00 C ATOM 756 CD1 PHE A 49 6.381 -3.835 5.910 1.00 0.00 C ATOM 757 CD2 PHE A 49 5.453 -1.962 4.772 1.00 0.00 C ATOM 758 CE1 PHE A 49 6.970 -4.260 4.734 1.00 0.00 C ATOM 759 CE2 PHE A 49 6.038 -2.379 3.596 1.00 0.00 C ATOM 760 CZ PHE A 49 6.797 -3.529 3.575 1.00 0.00 C ATOM 0 H PHE A 49 4.160 -0.793 9.070 1.00 0.00 H new ATOM 0 HA PHE A 49 6.618 -2.087 8.608 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.650 -3.116 7.788 1.00 0.00 H new ATOM 0 HB3 PHE A 49 4.093 -1.650 7.005 1.00 0.00 H new ATOM 0 HD1 PHE A 49 6.520 -4.409 6.814 1.00 0.00 H new ATOM 0 HD2 PHE A 49 4.859 -1.060 4.782 1.00 0.00 H new ATOM 0 HE1 PHE A 49 7.564 -5.162 4.721 1.00 0.00 H new ATOM 0 HE2 PHE A 49 5.902 -1.805 2.691 1.00 0.00 H new ATOM 0 HZ PHE A 49 7.256 -3.858 2.654 1.00 0.00 H new ATOM 770 N LEU A 50 7.913 -0.852 6.872 1.00 0.00 N ATOM 771 CA LEU A 50 8.787 -0.021 6.053 1.00 0.00 C ATOM 772 C LEU A 50 9.374 -0.824 4.895 1.00 0.00 C ATOM 773 O LEU A 50 9.731 -1.991 5.052 1.00 0.00 O ATOM 774 CB LEU A 50 9.912 0.572 6.906 1.00 0.00 C ATOM 775 CG LEU A 50 10.981 1.346 6.127 1.00 0.00 C ATOM 776 CD1 LEU A 50 10.872 2.838 6.404 1.00 0.00 C ATOM 777 CD2 LEU A 50 12.372 0.840 6.478 1.00 0.00 C ATOM 0 H LEU A 50 8.301 -1.766 7.108 1.00 0.00 H new ATOM 0 HA LEU A 50 8.191 0.792 5.640 1.00 0.00 H new ATOM 0 HB2 LEU A 50 9.472 1.238 7.648 1.00 0.00 H new ATOM 0 HB3 LEU A 50 10.397 -0.237 7.452 1.00 0.00 H new ATOM 0 HG LEU A 50 10.813 1.181 5.063 1.00 0.00 H new ATOM 0 HD11 LEU A 50 11.640 3.370 5.842 1.00 0.00 H new ATOM 0 HD12 LEU A 50 9.888 3.194 6.100 1.00 0.00 H new ATOM 0 HD13 LEU A 50 11.011 3.021 7.470 1.00 0.00 H new ATOM 0 HD21 LEU A 50 13.117 1.402 5.915 1.00 0.00 H new ATOM 0 HD22 LEU A 50 12.549 0.972 7.545 1.00 0.00 H new ATOM 0 HD23 LEU A 50 12.449 -0.218 6.226 1.00 0.00 H new ATOM 789 N GLY A 51 9.470 -0.187 3.732 1.00 0.00 N ATOM 790 CA GLY A 51 10.012 -0.851 2.561 1.00 0.00 C ATOM 791 C GLY A 51 10.980 0.029 1.793 1.00 0.00 C ATOM 792 O GLY A 51 11.083 1.227 2.059 1.00 0.00 O ATOM 0 H GLY A 51 9.181 0.779 3.580 1.00 0.00 H new ATOM 0 HA2 GLY A 51 10.521 -1.765 2.868 1.00 0.00 H new ATOM 0 HA3 GLY A 51 9.194 -1.147 1.904 1.00 0.00 H new ATOM 796 N ASP A 52 11.694 -0.564 0.842 1.00 0.00 N ATOM 797 CA ASP A 52 12.659 0.176 0.038 1.00 0.00 C ATOM 798 C ASP A 52 12.012 0.727 -1.230 1.00 0.00 C ATOM 799 O ASP A 52 12.395 1.788 -1.723 1.00 0.00 O ATOM 800 CB ASP A 52 13.844 -0.721 -0.328 1.00 0.00 C ATOM 801 CG ASP A 52 15.037 -0.502 0.582 1.00 0.00 C ATOM 802 OD1 ASP A 52 15.030 -1.041 1.708 1.00 0.00 O ATOM 803 OD2 ASP A 52 15.977 0.207 0.168 1.00 0.00 O ATOM 0 H ASP A 52 11.622 -1.555 0.609 1.00 0.00 H new ATOM 0 HA ASP A 52 13.017 1.017 0.633 1.00 0.00 H new ATOM 0 HB2 ASP A 52 13.536 -1.765 -0.274 1.00 0.00 H new ATOM 0 HB3 ASP A 52 14.137 -0.528 -1.360 1.00 0.00 H new ATOM 808 N ASP A 53 11.031 0.000 -1.756 1.00 0.00 N ATOM 809 CA ASP A 53 10.336 0.419 -2.968 1.00 0.00 C ATOM 810 C ASP A 53 8.837 0.161 -2.855 1.00 0.00 C ATOM 811 O ASP A 53 8.383 -0.527 -1.940 1.00 0.00 O ATOM 812 CB ASP A 53 10.902 -0.316 -4.184 1.00 0.00 C ATOM 813 CG ASP A 53 10.632 0.420 -5.482 1.00 0.00 C ATOM 814 OD1 ASP A 53 11.010 1.606 -5.582 1.00 0.00 O ATOM 815 OD2 ASP A 53 10.044 -0.190 -6.399 1.00 0.00 O ATOM 0 H ASP A 53 10.700 -0.881 -1.362 1.00 0.00 H new ATOM 0 HA ASP A 53 10.492 1.490 -3.094 1.00 0.00 H new ATOM 0 HB2 ASP A 53 11.977 -0.445 -4.059 1.00 0.00 H new ATOM 0 HB3 ASP A 53 10.466 -1.313 -4.238 1.00 0.00 H new ATOM 820 N THR A 54 8.075 0.716 -3.791 1.00 0.00 N ATOM 821 CA THR A 54 6.626 0.547 -3.799 1.00 0.00 C ATOM 822 C THR A 54 6.252 -0.929 -3.897 1.00 0.00 C ATOM 823 O THR A 54 5.245 -1.363 -3.336 1.00 0.00 O ATOM 824 CB THR A 54 6.005 1.323 -4.963 1.00 0.00 C ATOM 825 OG1 THR A 54 6.982 1.629 -5.941 1.00 0.00 O ATOM 826 CG2 THR A 54 5.358 2.623 -4.538 1.00 0.00 C ATOM 0 H THR A 54 8.437 1.287 -4.555 1.00 0.00 H new ATOM 0 HA THR A 54 6.234 0.941 -2.861 1.00 0.00 H new ATOM 0 HB THR A 54 5.234 0.667 -5.368 1.00 0.00 H new ATOM 0 HG1 THR A 54 6.564 2.123 -6.677 1.00 0.00 H new ATOM 0 HG21 THR A 54 4.938 3.123 -5.411 1.00 0.00 H new ATOM 0 HG22 THR A 54 4.564 2.417 -3.821 1.00 0.00 H new ATOM 0 HG23 THR A 54 6.106 3.268 -4.076 1.00 0.00 H new ATOM 834 N ALA A 55 7.068 -1.695 -4.613 1.00 0.00 N ATOM 835 CA ALA A 55 6.821 -3.120 -4.783 1.00 0.00 C ATOM 836 C ALA A 55 6.971 -3.864 -3.462 1.00 0.00 C ATOM 837 O ALA A 55 6.230 -4.804 -3.180 1.00 0.00 O ATOM 838 CB ALA A 55 7.761 -3.700 -5.830 1.00 0.00 C ATOM 0 H ALA A 55 7.905 -1.352 -5.084 1.00 0.00 H new ATOM 0 HA ALA A 55 5.794 -3.247 -5.126 1.00 0.00 H new ATOM 0 HB1 ALA A 55 7.564 -4.766 -5.945 1.00 0.00 H new ATOM 0 HB2 ALA A 55 7.600 -3.196 -6.783 1.00 0.00 H new ATOM 0 HB3 ALA A 55 8.794 -3.554 -5.513 1.00 0.00 H new ATOM 844 N SER A 56 7.930 -3.435 -2.654 1.00 0.00 N ATOM 845 CA SER A 56 8.169 -4.059 -1.359 1.00 0.00 C ATOM 846 C SER A 56 6.950 -3.904 -0.459 1.00 0.00 C ATOM 847 O SER A 56 6.648 -4.782 0.349 1.00 0.00 O ATOM 848 CB SER A 56 9.398 -3.442 -0.689 1.00 0.00 C ATOM 849 OG SER A 56 10.588 -3.816 -1.361 1.00 0.00 O ATOM 0 H SER A 56 8.555 -2.659 -2.871 1.00 0.00 H new ATOM 0 HA SER A 56 8.352 -5.122 -1.519 1.00 0.00 H new ATOM 0 HB2 SER A 56 9.306 -2.356 -0.683 1.00 0.00 H new ATOM 0 HB3 SER A 56 9.448 -3.763 0.351 1.00 0.00 H new ATOM 0 HG SER A 56 11.358 -3.407 -0.914 1.00 0.00 H new ATOM 855 N ILE A 57 6.247 -2.783 -0.606 1.00 0.00 N ATOM 856 CA ILE A 57 5.059 -2.525 0.192 1.00 0.00 C ATOM 857 C ILE A 57 3.916 -3.424 -0.246 1.00 0.00 C ATOM 858 O ILE A 57 3.246 -4.036 0.581 1.00 0.00 O ATOM 859 CB ILE A 57 4.606 -1.050 0.097 1.00 0.00 C ATOM 860 CG1 ILE A 57 5.714 -0.114 0.577 1.00 0.00 C ATOM 861 CG2 ILE A 57 3.336 -0.827 0.906 1.00 0.00 C ATOM 862 CD1 ILE A 57 5.448 1.340 0.256 1.00 0.00 C ATOM 0 H ILE A 57 6.481 -2.044 -1.269 1.00 0.00 H new ATOM 0 HA ILE A 57 5.323 -2.738 1.228 1.00 0.00 H new ATOM 0 HB ILE A 57 4.394 -0.825 -0.948 1.00 0.00 H new ATOM 0 HG12 ILE A 57 5.833 -0.225 1.655 1.00 0.00 H new ATOM 0 HG13 ILE A 57 6.657 -0.414 0.120 1.00 0.00 H new ATOM 0 HG21 ILE A 57 3.033 0.217 0.827 1.00 0.00 H new ATOM 0 HG22 ILE A 57 2.542 -1.466 0.520 1.00 0.00 H new ATOM 0 HG23 ILE A 57 3.523 -1.072 1.951 1.00 0.00 H new ATOM 0 HD11 ILE A 57 6.273 1.951 0.624 1.00 0.00 H new ATOM 0 HD12 ILE A 57 5.358 1.464 -0.823 1.00 0.00 H new ATOM 0 HD13 ILE A 57 4.521 1.655 0.736 1.00 0.00 H new ATOM 874 N VAL A 58 3.700 -3.497 -1.555 1.00 0.00 N ATOM 875 CA VAL A 58 2.628 -4.313 -2.103 1.00 0.00 C ATOM 876 C VAL A 58 2.743 -5.756 -1.626 1.00 0.00 C ATOM 877 O VAL A 58 1.737 -6.424 -1.388 1.00 0.00 O ATOM 878 CB VAL A 58 2.603 -4.253 -3.650 1.00 0.00 C ATOM 879 CG1 VAL A 58 2.753 -2.816 -4.129 1.00 0.00 C ATOM 880 CG2 VAL A 58 3.675 -5.142 -4.276 1.00 0.00 C ATOM 0 H VAL A 58 4.253 -3.001 -2.254 1.00 0.00 H new ATOM 0 HA VAL A 58 1.687 -3.903 -1.737 1.00 0.00 H new ATOM 0 HB VAL A 58 1.636 -4.636 -3.975 1.00 0.00 H new ATOM 0 HG11 VAL A 58 2.733 -2.792 -5.219 1.00 0.00 H new ATOM 0 HG12 VAL A 58 1.932 -2.215 -3.738 1.00 0.00 H new ATOM 0 HG13 VAL A 58 3.701 -2.411 -3.774 1.00 0.00 H new ATOM 0 HG21 VAL A 58 3.620 -5.068 -5.362 1.00 0.00 H new ATOM 0 HG22 VAL A 58 4.659 -4.817 -3.940 1.00 0.00 H new ATOM 0 HG23 VAL A 58 3.512 -6.176 -3.974 1.00 0.00 H new ATOM 890 N ASN A 59 3.975 -6.222 -1.461 1.00 0.00 N ATOM 891 CA ASN A 59 4.216 -7.571 -0.982 1.00 0.00 C ATOM 892 C ASN A 59 3.806 -7.672 0.482 1.00 0.00 C ATOM 893 O ASN A 59 3.187 -8.645 0.903 1.00 0.00 O ATOM 894 CB ASN A 59 5.691 -7.940 -1.152 1.00 0.00 C ATOM 895 CG ASN A 59 6.040 -9.270 -0.513 1.00 0.00 C ATOM 896 OD1 ASN A 59 6.211 -10.277 -1.199 1.00 0.00 O ATOM 897 ND2 ASN A 59 6.148 -9.278 0.811 1.00 0.00 N ATOM 0 H ASN A 59 4.820 -5.684 -1.653 1.00 0.00 H new ATOM 0 HA ASN A 59 3.620 -8.271 -1.567 1.00 0.00 H new ATOM 0 HB2 ASN A 59 5.931 -7.978 -2.214 1.00 0.00 H new ATOM 0 HB3 ASN A 59 6.310 -7.157 -0.713 1.00 0.00 H new ATOM 0 HD21 ASN A 59 6.381 -10.143 1.298 1.00 0.00 H new ATOM 0 HD22 ASN A 59 5.998 -8.419 1.340 1.00 0.00 H new ATOM 904 N HIS A 60 4.156 -6.651 1.253 1.00 0.00 N ATOM 905 CA HIS A 60 3.820 -6.613 2.667 1.00 0.00 C ATOM 906 C HIS A 60 2.319 -6.408 2.868 1.00 0.00 C ATOM 907 O HIS A 60 1.705 -7.053 3.714 1.00 0.00 O ATOM 908 CB HIS A 60 4.610 -5.506 3.373 1.00 0.00 C ATOM 909 CG HIS A 60 3.936 -4.967 4.600 1.00 0.00 C ATOM 910 ND1 HIS A 60 3.916 -5.637 5.805 1.00 0.00 N ATOM 911 CD2 HIS A 60 3.200 -3.847 4.784 1.00 0.00 C ATOM 912 CE1 HIS A 60 3.189 -4.953 6.672 1.00 0.00 C ATOM 913 NE2 HIS A 60 2.744 -3.866 6.073 1.00 0.00 N ATOM 0 H HIS A 60 4.673 -5.837 0.921 1.00 0.00 H new ATOM 0 HA HIS A 60 4.092 -7.573 3.106 1.00 0.00 H new ATOM 0 HB2 HIS A 60 5.591 -5.893 3.649 1.00 0.00 H new ATOM 0 HB3 HIS A 60 4.776 -4.688 2.672 1.00 0.00 H new ATOM 0 HD1 HIS A 60 4.388 -6.521 5.997 1.00 0.00 H new ATOM 0 HD2 HIS A 60 3.008 -3.080 4.049 1.00 0.00 H new ATOM 0 HE1 HIS A 60 2.993 -5.236 7.696 1.00 0.00 H new ATOM 921 N ILE A 61 1.739 -5.488 2.102 1.00 0.00 N ATOM 922 CA ILE A 61 0.316 -5.188 2.219 1.00 0.00 C ATOM 923 C ILE A 61 -0.546 -6.417 1.989 1.00 0.00 C ATOM 924 O ILE A 61 -1.498 -6.658 2.721 1.00 0.00 O ATOM 925 CB ILE A 61 -0.129 -4.087 1.240 1.00 0.00 C ATOM 926 CG1 ILE A 61 0.851 -2.905 1.295 1.00 0.00 C ATOM 927 CG2 ILE A 61 -1.555 -3.657 1.562 1.00 0.00 C ATOM 928 CD1 ILE A 61 0.239 -1.552 0.975 1.00 0.00 C ATOM 0 H ILE A 61 2.231 -4.939 1.396 1.00 0.00 H new ATOM 0 HA ILE A 61 0.176 -4.835 3.241 1.00 0.00 H new ATOM 0 HB ILE A 61 -0.119 -4.475 0.221 1.00 0.00 H new ATOM 0 HG12 ILE A 61 1.291 -2.862 2.292 1.00 0.00 H new ATOM 0 HG13 ILE A 61 1.665 -3.094 0.595 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -1.866 -2.877 0.866 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -2.223 -4.513 1.469 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -1.598 -3.272 2.581 1.00 0.00 H new ATOM 0 HD11 ILE A 61 1.007 -0.781 1.039 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -0.175 -1.569 -0.033 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -0.555 -1.334 1.689 1.00 0.00 H new ATOM 940 N ASN A 62 -0.226 -7.186 0.967 1.00 0.00 N ATOM 941 CA ASN A 62 -1.005 -8.377 0.665 1.00 0.00 C ATOM 942 C ASN A 62 -0.870 -9.420 1.780 1.00 0.00 C ATOM 943 O ASN A 62 -1.828 -10.122 2.103 1.00 0.00 O ATOM 944 CB ASN A 62 -0.582 -8.969 -0.689 1.00 0.00 C ATOM 945 CG ASN A 62 0.283 -10.202 -0.538 1.00 0.00 C ATOM 946 OD1 ASN A 62 -0.092 -11.300 -0.946 1.00 0.00 O ATOM 947 ND2 ASN A 62 1.450 -10.015 0.054 1.00 0.00 N ATOM 0 H ASN A 62 0.557 -7.013 0.337 1.00 0.00 H new ATOM 0 HA ASN A 62 -2.054 -8.089 0.602 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -1.472 -9.222 -1.265 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -0.038 -8.215 -1.258 1.00 0.00 H new ATOM 0 HD21 ASN A 62 2.085 -10.802 0.190 1.00 0.00 H new ATOM 0 HD22 ASN A 62 1.716 -9.084 0.375 1.00 0.00 H new ATOM 954 N ALA A 63 0.331 -9.529 2.347 1.00 0.00 N ATOM 955 CA ALA A 63 0.596 -10.501 3.402 1.00 0.00 C ATOM 956 C ALA A 63 0.117 -10.022 4.767 1.00 0.00 C ATOM 957 O ALA A 63 -0.476 -10.782 5.533 1.00 0.00 O ATOM 958 CB ALA A 63 2.082 -10.820 3.453 1.00 0.00 C ATOM 0 H ALA A 63 1.135 -8.955 2.092 1.00 0.00 H new ATOM 0 HA ALA A 63 0.033 -11.403 3.161 1.00 0.00 H new ATOM 0 HB1 ALA A 63 2.271 -11.546 4.243 1.00 0.00 H new ATOM 0 HB2 ALA A 63 2.398 -11.235 2.496 1.00 0.00 H new ATOM 0 HB3 ALA A 63 2.643 -9.908 3.657 1.00 0.00 H new ATOM 964 N GLN A 64 0.405 -8.765 5.073 1.00 0.00 N ATOM 965 CA GLN A 64 0.035 -8.181 6.355 1.00 0.00 C ATOM 966 C GLN A 64 -1.300 -7.450 6.292 1.00 0.00 C ATOM 967 O GLN A 64 -1.915 -7.184 7.325 1.00 0.00 O ATOM 968 CB GLN A 64 1.131 -7.227 6.823 1.00 0.00 C ATOM 969 CG GLN A 64 2.354 -7.941 7.372 1.00 0.00 C ATOM 970 CD GLN A 64 2.113 -8.534 8.745 1.00 0.00 C ATOM 971 OE1 GLN A 64 2.430 -7.920 9.765 1.00 0.00 O ATOM 972 NE2 GLN A 64 1.550 -9.736 8.778 1.00 0.00 N ATOM 0 H GLN A 64 0.896 -8.127 4.447 1.00 0.00 H new ATOM 0 HA GLN A 64 -0.076 -8.998 7.068 1.00 0.00 H new ATOM 0 HB2 GLN A 64 1.433 -6.594 5.989 1.00 0.00 H new ATOM 0 HB3 GLN A 64 0.727 -6.569 7.593 1.00 0.00 H new ATOM 0 HG2 GLN A 64 2.647 -8.734 6.684 1.00 0.00 H new ATOM 0 HG3 GLN A 64 3.187 -7.240 7.424 1.00 0.00 H new ATOM 0 HE21 GLN A 64 1.304 -10.208 7.908 1.00 0.00 H new ATOM 0 HE22 GLN A 64 1.364 -10.187 9.673 1.00 0.00 H new ATOM 981 N HIS A 65 -1.751 -7.121 5.087 1.00 0.00 N ATOM 982 CA HIS A 65 -3.023 -6.414 4.931 1.00 0.00 C ATOM 983 C HIS A 65 -3.889 -7.076 3.863 1.00 0.00 C ATOM 984 O HIS A 65 -4.986 -6.549 3.583 1.00 0.00 O ATOM 985 CB HIS A 65 -2.792 -4.938 4.575 1.00 0.00 C ATOM 986 CG HIS A 65 -1.891 -4.207 5.528 1.00 0.00 C ATOM 987 ND1 HIS A 65 -2.290 -3.790 6.782 1.00 0.00 N ATOM 988 CD2 HIS A 65 -0.600 -3.817 5.403 1.00 0.00 C ATOM 989 CE1 HIS A 65 -1.282 -3.176 7.383 1.00 0.00 C ATOM 990 NE2 HIS A 65 -0.246 -3.181 6.564 1.00 0.00 N ATOM 991 OXT HIS A 65 -3.461 -8.114 3.316 1.00 0.00 O ATOM 0 H HIS A 65 -1.266 -7.327 4.214 1.00 0.00 H new ATOM 0 HA HIS A 65 -3.546 -6.465 5.886 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -2.366 -4.880 3.573 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -3.755 -4.429 4.541 1.00 0.00 H new ATOM 0 HD1 HIS A 65 -3.217 -3.933 7.183 1.00 0.00 H new ATOM 0 HD2 HIS A 65 0.035 -3.978 4.544 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -1.304 -2.745 8.373 1.00 0.00 H new TER 999 HIS A 65 HETATM 1000 ZN ZN A 66 -7.919 1.821 -0.119 1.00 0.00 ZN HETATM 1001 ZN ZN A 67 1.592 -2.433 6.833 1.00 0.00 ZN