USER MOD reduce.3.24.130724 H: found=0, std=0, add=434, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 434 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 4 HIS : no HE2:sc= 0.137 K(o=-3.2,f=-9.7!) USER MOD Set 1.2: A 61 ASN : amide:sc= -2.87! C(o=-3.2!,f=-12!) USER MOD Set 1.3: A 62 ASN : amide:sc= -0.447 K(o=-3.2,f=-2.4) USER MOD Set 2.1: A 5 ASN : amide:sc= -2.74 K(o=-4.1,f=-12!) USER MOD Set 2.2: A 13 THR OG1 : rot 77:sc= -1.99 USER MOD Set 2.3: A 15 THR OG1 : rot -10:sc= 0.623 USER MOD Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-0.93) USER MOD Single : A 7 GLN : amide:sc=-0.000825 X(o=-0.00083,f=-0.4) USER MOD Single : A 8 SER OG : rot -60:sc= 1.16 USER MOD Single : A 9 SER OG : rot 180:sc= -0.071 USER MOD Single : A 10 GLN : amide:sc= -0.303 K(o=-0.3,f=-2.5!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0607 USER MOD Single : A 14 THR OG1 : rot 30:sc= 0.00629 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.422 K(o=-0.42,f=-1.3) USER MOD Single : A 23 ASN : amide:sc= -0.0589 X(o=-0.059,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -0.96 K(o=-0.96,f=0.78) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 21:sc= 0.087 USER MOD Single : A 45 SER OG : rot 180:sc= 0.0133 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 158:sc= -0.101 (180deg=-0.629) USER MOD Single : A 53 ASN : amide:sc= -1.36 K(o=-1.4,f=-0.53) USER MOD Single : A 56 THR OG1 : rot -64:sc= 0.549 USER MOD Single : A 57 THR OG1 : rot 180:sc= -1.21 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 2.059 14.095 0.568 1.00 0.00 N ATOM 2 CA LEU A 1 1.588 13.029 -0.355 1.00 0.00 C ATOM 3 C LEU A 1 0.340 12.341 0.186 1.00 0.00 C ATOM 4 O LEU A 1 0.146 12.249 1.399 1.00 0.00 O ATOM 5 CB LEU A 1 2.716 12.011 -0.537 1.00 0.00 C ATOM 6 CG LEU A 1 2.667 11.216 -1.842 1.00 0.00 C ATOM 7 CD1 LEU A 1 2.948 12.122 -3.029 1.00 0.00 C ATOM 8 CD2 LEU A 1 3.662 10.065 -1.801 1.00 0.00 C ATOM 0 H1 LEU A 1 2.909 14.545 0.173 1.00 0.00 H new ATOM 0 H2 LEU A 1 1.312 14.809 0.684 1.00 0.00 H new ATOM 0 H3 LEU A 1 2.286 13.678 1.493 1.00 0.00 H new ATOM 0 HA LEU A 1 1.325 13.476 -1.314 1.00 0.00 H new ATOM 0 HB2 LEU A 1 3.670 12.536 -0.485 1.00 0.00 H new ATOM 0 HB3 LEU A 1 2.691 11.311 0.298 1.00 0.00 H new ATOM 0 HG LEU A 1 1.665 10.802 -1.956 1.00 0.00 H new ATOM 0 HD11 LEU A 1 2.909 11.539 -3.949 1.00 0.00 H new ATOM 0 HD12 LEU A 1 2.199 12.913 -3.069 1.00 0.00 H new ATOM 0 HD13 LEU A 1 3.938 12.565 -2.922 1.00 0.00 H new ATOM 0 HD21 LEU A 1 3.614 9.509 -2.737 1.00 0.00 H new ATOM 0 HD22 LEU A 1 4.669 10.459 -1.664 1.00 0.00 H new ATOM 0 HD23 LEU A 1 3.416 9.401 -0.972 1.00 0.00 H new ATOM 22 N GLU A 2 -0.504 11.857 -0.720 1.00 0.00 N ATOM 23 CA GLU A 2 -1.734 11.175 -0.333 1.00 0.00 C ATOM 24 C GLU A 2 -1.677 9.697 -0.707 1.00 0.00 C ATOM 25 O GLU A 2 -0.957 9.307 -1.625 1.00 0.00 O ATOM 26 CB GLU A 2 -2.942 11.837 -1.001 1.00 0.00 C ATOM 27 CG GLU A 2 -2.916 11.759 -2.519 1.00 0.00 C ATOM 28 CD GLU A 2 -3.802 12.803 -3.170 1.00 0.00 C ATOM 29 OE1 GLU A 2 -4.112 13.816 -2.507 1.00 0.00 O ATOM 30 OE2 GLU A 2 -4.187 12.608 -4.342 1.00 0.00 O ATOM 0 H GLU A 2 -0.359 11.925 -1.727 1.00 0.00 H new ATOM 0 HA GLU A 2 -1.839 11.254 0.749 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -3.853 11.363 -0.637 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -2.985 12.884 -0.700 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -1.892 11.888 -2.869 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -3.238 10.766 -2.834 1.00 0.00 H new ATOM 37 N CYS A 3 -2.439 8.881 0.014 1.00 0.00 N ATOM 38 CA CYS A 3 -2.474 7.445 -0.243 1.00 0.00 C ATOM 39 C CYS A 3 -3.786 6.835 0.240 1.00 0.00 C ATOM 40 O CYS A 3 -4.513 7.442 1.025 1.00 0.00 O ATOM 41 CB CYS A 3 -1.295 6.756 0.445 1.00 0.00 C ATOM 42 SG CYS A 3 0.140 6.471 -0.641 1.00 0.00 S ATOM 0 H CYS A 3 -3.039 9.188 0.779 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.400 7.292 -1.320 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.979 7.362 1.294 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.630 5.799 0.844 1.00 0.00 H new ATOM 47 N HIS A 4 -4.079 5.630 -0.235 1.00 0.00 N ATOM 48 CA HIS A 4 -5.297 4.931 0.143 1.00 0.00 C ATOM 49 C HIS A 4 -5.139 4.269 1.509 1.00 0.00 C ATOM 50 O HIS A 4 -4.076 3.738 1.831 1.00 0.00 O ATOM 51 CB HIS A 4 -5.640 3.881 -0.911 1.00 0.00 C ATOM 52 CG HIS A 4 -6.236 4.457 -2.159 1.00 0.00 C ATOM 53 ND1 HIS A 4 -7.580 4.732 -2.294 1.00 0.00 N ATOM 54 CD2 HIS A 4 -5.661 4.809 -3.334 1.00 0.00 C ATOM 55 CE1 HIS A 4 -7.807 5.228 -3.498 1.00 0.00 C ATOM 56 NE2 HIS A 4 -6.659 5.286 -4.148 1.00 0.00 N ATOM 0 H HIS A 4 -3.485 5.116 -0.886 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.108 5.657 0.205 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -4.736 3.330 -1.171 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -6.339 3.163 -0.482 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -8.289 4.577 -1.577 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.613 4.729 -3.584 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -8.768 5.534 -3.884 1.00 0.00 H new ATOM 65 N ASN A 5 -6.199 4.308 2.311 1.00 0.00 N ATOM 66 CA ASN A 5 -6.170 3.713 3.643 1.00 0.00 C ATOM 67 C ASN A 5 -7.100 2.506 3.730 1.00 0.00 C ATOM 68 O ASN A 5 -6.846 1.571 4.490 1.00 0.00 O ATOM 69 CB ASN A 5 -6.564 4.750 4.696 1.00 0.00 C ATOM 70 CG ASN A 5 -7.935 5.328 4.457 1.00 0.00 C ATOM 71 OD1 ASN A 5 -8.592 5.022 3.463 1.00 0.00 O ATOM 72 ND2 ASN A 5 -8.370 6.174 5.374 1.00 0.00 N ATOM 0 H ASN A 5 -7.087 4.744 2.062 1.00 0.00 H new ATOM 0 HA ASN A 5 -5.152 3.374 3.835 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -6.536 4.289 5.683 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -5.830 5.556 4.699 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -9.289 6.606 5.275 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -7.787 6.396 6.181 1.00 0.00 H new ATOM 79 N GLN A 6 -8.178 2.532 2.954 1.00 0.00 N ATOM 80 CA GLN A 6 -9.144 1.440 2.952 1.00 0.00 C ATOM 81 C GLN A 6 -8.640 0.262 2.124 1.00 0.00 C ATOM 82 O GLN A 6 -7.845 0.434 1.199 1.00 0.00 O ATOM 83 CB GLN A 6 -10.490 1.920 2.408 1.00 0.00 C ATOM 84 CG GLN A 6 -11.686 1.278 3.090 1.00 0.00 C ATOM 85 CD GLN A 6 -12.105 2.016 4.347 1.00 0.00 C ATOM 86 OE1 GLN A 6 -11.272 2.579 5.057 1.00 0.00 O ATOM 87 NE2 GLN A 6 -13.403 2.016 4.628 1.00 0.00 N ATOM 0 H GLN A 6 -8.405 3.297 2.319 1.00 0.00 H new ATOM 0 HA GLN A 6 -9.273 1.106 3.982 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -10.554 3.002 2.524 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -10.536 1.710 1.339 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -12.524 1.248 2.394 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -11.445 0.245 3.342 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -14.058 1.536 4.011 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -13.745 2.496 5.461 1.00 0.00 H new ATOM 96 N GLN A 7 -9.112 -0.934 2.462 1.00 0.00 N ATOM 97 CA GLN A 7 -8.715 -2.143 1.752 1.00 0.00 C ATOM 98 C GLN A 7 -9.924 -3.035 1.487 1.00 0.00 C ATOM 99 O GLN A 7 -11.006 -2.804 2.026 1.00 0.00 O ATOM 100 CB GLN A 7 -7.665 -2.912 2.556 1.00 0.00 C ATOM 101 CG GLN A 7 -8.152 -3.353 3.927 1.00 0.00 C ATOM 102 CD GLN A 7 -7.637 -2.466 5.042 1.00 0.00 C ATOM 103 OE1 GLN A 7 -6.487 -2.587 5.466 1.00 0.00 O ATOM 104 NE2 GLN A 7 -8.487 -1.568 5.525 1.00 0.00 N ATOM 0 H GLN A 7 -9.771 -1.091 3.225 1.00 0.00 H new ATOM 0 HA GLN A 7 -8.283 -1.849 0.795 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -7.357 -3.791 1.989 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.782 -2.285 2.678 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -9.242 -3.350 3.939 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -7.834 -4.380 4.108 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -9.431 -1.502 5.144 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.196 -0.944 6.277 1.00 0.00 H new ATOM 113 N SER A 8 -9.732 -4.053 0.655 1.00 0.00 N ATOM 114 CA SER A 8 -10.809 -4.979 0.319 1.00 0.00 C ATOM 115 C SER A 8 -11.994 -4.236 -0.293 1.00 0.00 C ATOM 116 O SER A 8 -11.917 -3.036 -0.557 1.00 0.00 O ATOM 117 CB SER A 8 -11.261 -5.744 1.565 1.00 0.00 C ATOM 118 OG SER A 8 -12.171 -4.978 2.335 1.00 0.00 O ATOM 0 H SER A 8 -8.842 -4.258 0.201 1.00 0.00 H new ATOM 0 HA SER A 8 -10.428 -5.688 -0.416 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.731 -6.682 1.269 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.393 -6.001 2.172 1.00 0.00 H new ATOM 0 HG SER A 8 -11.741 -4.143 2.615 1.00 0.00 H new ATOM 124 N SER A 9 -13.087 -4.958 -0.518 1.00 0.00 N ATOM 125 CA SER A 9 -14.287 -4.366 -1.100 1.00 0.00 C ATOM 126 C SER A 9 -13.978 -3.733 -2.453 1.00 0.00 C ATOM 127 O SER A 9 -12.835 -3.747 -2.910 1.00 0.00 O ATOM 128 CB SER A 9 -14.874 -3.317 -0.154 1.00 0.00 C ATOM 129 OG SER A 9 -16.048 -2.739 -0.698 1.00 0.00 O ATOM 0 H SER A 9 -13.167 -5.953 -0.307 1.00 0.00 H new ATOM 0 HA SER A 9 -15.019 -5.160 -1.249 1.00 0.00 H new ATOM 0 HB2 SER A 9 -15.103 -3.777 0.807 1.00 0.00 H new ATOM 0 HB3 SER A 9 -14.135 -2.538 0.034 1.00 0.00 H new ATOM 0 HG SER A 9 -16.404 -2.073 -0.073 1.00 0.00 H new ATOM 135 N GLN A 10 -15.004 -3.177 -3.090 1.00 0.00 N ATOM 136 CA GLN A 10 -14.838 -2.540 -4.389 1.00 0.00 C ATOM 137 C GLN A 10 -14.455 -1.069 -4.232 1.00 0.00 C ATOM 138 O GLN A 10 -13.274 -0.726 -4.239 1.00 0.00 O ATOM 139 CB GLN A 10 -16.125 -2.672 -5.208 1.00 0.00 C ATOM 140 CG GLN A 10 -16.232 -3.989 -5.961 1.00 0.00 C ATOM 141 CD GLN A 10 -16.546 -3.799 -7.433 1.00 0.00 C ATOM 142 OE1 GLN A 10 -16.857 -2.693 -7.876 1.00 0.00 O ATOM 143 NE2 GLN A 10 -16.467 -4.881 -8.199 1.00 0.00 N ATOM 0 H GLN A 10 -15.957 -3.155 -2.727 1.00 0.00 H new ATOM 0 HA GLN A 10 -14.029 -3.044 -4.917 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -16.982 -2.573 -4.542 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -16.179 -1.849 -5.921 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -15.295 -4.537 -5.862 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -17.009 -4.602 -5.504 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -16.205 -5.778 -7.789 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -16.668 -4.815 -9.197 1.00 0.00 H new ATOM 152 N THR A 11 -15.458 -0.203 -4.095 1.00 0.00 N ATOM 153 CA THR A 11 -15.223 1.223 -3.942 1.00 0.00 C ATOM 154 C THR A 11 -14.418 1.517 -2.675 1.00 0.00 C ATOM 155 O THR A 11 -14.923 1.366 -1.563 1.00 0.00 O ATOM 156 CB THR A 11 -16.551 1.980 -3.898 1.00 0.00 C ATOM 157 OG1 THR A 11 -17.556 1.202 -3.266 1.00 0.00 O ATOM 158 CG2 THR A 11 -17.060 2.374 -5.269 1.00 0.00 C ATOM 0 H THR A 11 -16.442 -0.470 -4.087 1.00 0.00 H new ATOM 0 HA THR A 11 -14.646 1.560 -4.803 1.00 0.00 H new ATOM 0 HB THR A 11 -16.347 2.888 -3.331 1.00 0.00 H new ATOM 0 HG1 THR A 11 -18.396 1.706 -3.247 1.00 0.00 H new ATOM 0 HG21 THR A 11 -18.005 2.907 -5.167 1.00 0.00 H new ATOM 0 HG22 THR A 11 -16.330 3.020 -5.756 1.00 0.00 H new ATOM 0 HG23 THR A 11 -17.212 1.479 -5.872 1.00 0.00 H new ATOM 166 N PRO A 12 -13.150 1.946 -2.824 1.00 0.00 N ATOM 167 CA PRO A 12 -12.286 2.259 -1.690 1.00 0.00 C ATOM 168 C PRO A 12 -12.449 3.701 -1.219 1.00 0.00 C ATOM 169 O PRO A 12 -13.378 4.397 -1.630 1.00 0.00 O ATOM 170 CB PRO A 12 -10.894 2.040 -2.270 1.00 0.00 C ATOM 171 CG PRO A 12 -11.021 2.431 -3.707 1.00 0.00 C ATOM 172 CD PRO A 12 -12.453 2.160 -4.108 1.00 0.00 C ATOM 0 HA PRO A 12 -12.508 1.652 -0.812 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.150 2.650 -1.757 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.580 1.001 -2.168 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.774 3.484 -3.845 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.331 1.858 -4.326 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.879 2.999 -4.658 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -12.528 1.285 -4.753 1.00 0.00 H new ATOM 180 N THR A 13 -11.540 4.145 -0.357 1.00 0.00 N ATOM 181 CA THR A 13 -11.582 5.507 0.164 1.00 0.00 C ATOM 182 C THR A 13 -10.235 6.196 -0.024 1.00 0.00 C ATOM 183 O THR A 13 -9.293 5.605 -0.551 1.00 0.00 O ATOM 184 CB THR A 13 -11.966 5.503 1.646 1.00 0.00 C ATOM 185 OG1 THR A 13 -10.846 5.190 2.454 1.00 0.00 O ATOM 186 CG2 THR A 13 -13.064 4.516 1.981 1.00 0.00 C ATOM 0 H THR A 13 -10.766 3.582 -0.005 1.00 0.00 H new ATOM 0 HA THR A 13 -12.338 6.060 -0.393 1.00 0.00 H new ATOM 0 HB THR A 13 -12.332 6.509 1.850 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.266 5.977 2.528 1.00 0.00 H new ATOM 0 HG21 THR A 13 -13.286 4.566 3.047 1.00 0.00 H new ATOM 0 HG22 THR A 13 -13.961 4.762 1.412 1.00 0.00 H new ATOM 0 HG23 THR A 13 -12.737 3.508 1.726 1.00 0.00 H new ATOM 194 N THR A 14 -10.149 7.451 0.408 1.00 0.00 N ATOM 195 CA THR A 14 -8.913 8.215 0.281 1.00 0.00 C ATOM 196 C THR A 14 -8.644 9.039 1.536 1.00 0.00 C ATOM 197 O THR A 14 -9.530 9.731 2.040 1.00 0.00 O ATOM 198 CB THR A 14 -8.982 9.134 -0.941 1.00 0.00 C ATOM 199 OG1 THR A 14 -10.016 10.091 -0.791 1.00 0.00 O ATOM 200 CG2 THR A 14 -9.229 8.389 -2.235 1.00 0.00 C ATOM 0 H THR A 14 -10.917 7.958 0.847 1.00 0.00 H new ATOM 0 HA THR A 14 -8.093 7.508 0.153 1.00 0.00 H new ATOM 0 HB THR A 14 -8.005 9.615 -0.998 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.137 10.295 0.160 1.00 0.00 H new ATOM 0 HG21 THR A 14 -9.267 9.098 -3.062 1.00 0.00 H new ATOM 0 HG22 THR A 14 -8.421 7.677 -2.405 1.00 0.00 H new ATOM 0 HG23 THR A 14 -10.177 7.855 -2.172 1.00 0.00 H new ATOM 208 N THR A 15 -7.415 8.959 2.035 1.00 0.00 N ATOM 209 CA THR A 15 -7.023 9.696 3.230 1.00 0.00 C ATOM 210 C THR A 15 -5.505 9.831 3.306 1.00 0.00 C ATOM 211 O THR A 15 -4.780 8.838 3.243 1.00 0.00 O ATOM 212 CB THR A 15 -7.554 8.997 4.483 1.00 0.00 C ATOM 213 OG1 THR A 15 -8.969 8.934 4.458 1.00 0.00 O ATOM 214 CG2 THR A 15 -7.147 9.680 5.773 1.00 0.00 C ATOM 0 H THR A 15 -6.672 8.390 1.629 1.00 0.00 H new ATOM 0 HA THR A 15 -7.456 10.695 3.174 1.00 0.00 H new ATOM 0 HB THR A 15 -7.112 8.001 4.466 1.00 0.00 H new ATOM 0 HG1 THR A 15 -9.308 9.487 3.724 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.558 9.131 6.621 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.060 9.700 5.847 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.530 10.700 5.781 1.00 0.00 H new ATOM 222 N GLY A 16 -5.030 11.066 3.434 1.00 0.00 N ATOM 223 CA GLY A 16 -3.611 11.310 3.508 1.00 0.00 C ATOM 224 C GLY A 16 -3.039 11.040 4.885 1.00 0.00 C ATOM 225 O GLY A 16 -3.777 10.956 5.866 1.00 0.00 O ATOM 0 H GLY A 16 -5.611 11.903 3.488 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -3.101 10.682 2.778 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.410 12.345 3.233 1.00 0.00 H new ATOM 229 N CYS A 17 -1.719 10.903 4.959 1.00 0.00 N ATOM 230 CA CYS A 17 -1.045 10.641 6.226 1.00 0.00 C ATOM 231 C CYS A 17 -0.336 11.893 6.733 1.00 0.00 C ATOM 232 O CYS A 17 -0.395 12.949 6.103 1.00 0.00 O ATOM 233 CB CYS A 17 -0.037 9.503 6.066 1.00 0.00 C ATOM 234 SG CYS A 17 -0.759 7.950 5.441 1.00 0.00 S ATOM 0 H CYS A 17 -1.094 10.969 4.156 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.800 10.349 6.956 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.752 9.824 5.386 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.433 9.310 7.030 1.00 0.00 H new ATOM 239 N SER A 18 0.332 11.767 7.874 1.00 0.00 N ATOM 240 CA SER A 18 1.053 12.888 8.465 1.00 0.00 C ATOM 241 C SER A 18 2.268 13.259 7.621 1.00 0.00 C ATOM 242 O SER A 18 2.953 12.386 7.089 1.00 0.00 O ATOM 243 CB SER A 18 1.493 12.546 9.889 1.00 0.00 C ATOM 244 OG SER A 18 0.524 12.964 10.837 1.00 0.00 O ATOM 0 H SER A 18 0.389 10.900 8.408 1.00 0.00 H new ATOM 0 HA SER A 18 0.379 13.744 8.496 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.651 11.471 9.976 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.447 13.027 10.104 1.00 0.00 H new ATOM 0 HG SER A 18 0.828 12.732 11.739 1.00 0.00 H new ATOM 250 N GLY A 19 2.526 14.557 7.500 1.00 0.00 N ATOM 251 CA GLY A 19 3.653 15.025 6.718 1.00 0.00 C ATOM 252 C GLY A 19 4.963 14.379 7.129 1.00 0.00 C ATOM 253 O GLY A 19 5.664 14.885 8.006 1.00 0.00 O ATOM 0 H GLY A 19 1.971 15.296 7.932 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.468 14.821 5.664 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.738 16.107 6.823 1.00 0.00 H new ATOM 257 N GLY A 20 5.293 13.259 6.494 1.00 0.00 N ATOM 258 CA GLY A 20 6.515 12.563 6.807 1.00 0.00 C ATOM 259 C GLY A 20 6.639 11.247 6.066 1.00 0.00 C ATOM 260 O GLY A 20 7.735 10.843 5.681 1.00 0.00 O ATOM 0 H GLY A 20 4.728 12.824 5.765 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.365 13.198 6.558 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.559 12.378 7.880 1.00 0.00 H new ATOM 264 N GLU A 21 5.509 10.577 5.868 1.00 0.00 N ATOM 265 CA GLU A 21 5.490 9.296 5.170 1.00 0.00 C ATOM 266 C GLU A 21 4.964 9.461 3.748 1.00 0.00 C ATOM 267 O GLU A 21 3.824 9.875 3.539 1.00 0.00 O ATOM 268 CB GLU A 21 4.627 8.290 5.933 1.00 0.00 C ATOM 269 CG GLU A 21 4.866 6.847 5.518 1.00 0.00 C ATOM 270 CD GLU A 21 5.018 5.915 6.705 1.00 0.00 C ATOM 271 OE1 GLU A 21 4.006 5.658 7.390 1.00 0.00 O ATOM 272 OE2 GLU A 21 6.148 5.445 6.949 1.00 0.00 O ATOM 0 H GLU A 21 4.593 10.900 6.181 1.00 0.00 H new ATOM 0 HA GLU A 21 6.512 8.921 5.119 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.824 8.390 7.000 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.576 8.535 5.779 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.035 6.509 4.899 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.764 6.794 4.902 1.00 0.00 H new ATOM 279 N ASN A 22 5.804 9.134 2.771 1.00 0.00 N ATOM 280 CA ASN A 22 5.425 9.246 1.366 1.00 0.00 C ATOM 281 C ASN A 22 5.258 7.868 0.731 1.00 0.00 C ATOM 282 O ASN A 22 4.523 7.709 -0.243 1.00 0.00 O ATOM 283 CB ASN A 22 6.475 10.049 0.595 1.00 0.00 C ATOM 284 CG ASN A 22 6.397 11.535 0.890 1.00 0.00 C ATOM 285 OD1 ASN A 22 5.976 12.325 0.045 1.00 0.00 O ATOM 286 ND2 ASN A 22 6.803 11.921 2.094 1.00 0.00 N ATOM 0 H ASN A 22 6.751 8.789 2.926 1.00 0.00 H new ATOM 0 HA ASN A 22 4.468 9.766 1.317 1.00 0.00 H new ATOM 0 HB2 ASN A 22 7.469 9.682 0.851 1.00 0.00 H new ATOM 0 HB3 ASN A 22 6.340 9.886 -0.474 1.00 0.00 H new ATOM 0 HD21 ASN A 22 6.773 12.908 2.350 1.00 0.00 H new ATOM 0 HD22 ASN A 22 7.144 11.231 2.763 1.00 0.00 H new ATOM 293 N ASN A 23 5.946 6.874 1.286 1.00 0.00 N ATOM 294 CA ASN A 23 5.870 5.512 0.769 1.00 0.00 C ATOM 295 C ASN A 23 4.606 4.812 1.256 1.00 0.00 C ATOM 296 O ASN A 23 4.151 5.039 2.377 1.00 0.00 O ATOM 297 CB ASN A 23 7.105 4.715 1.195 1.00 0.00 C ATOM 298 CG ASN A 23 8.247 4.847 0.206 1.00 0.00 C ATOM 299 OD1 ASN A 23 8.718 3.856 -0.351 1.00 0.00 O ATOM 300 ND2 ASN A 23 8.698 6.076 -0.017 1.00 0.00 N ATOM 0 H ASN A 23 6.561 6.986 2.092 1.00 0.00 H new ATOM 0 HA ASN A 23 5.836 5.565 -0.319 1.00 0.00 H new ATOM 0 HB2 ASN A 23 7.435 5.058 2.175 1.00 0.00 H new ATOM 0 HB3 ASN A 23 6.838 3.663 1.299 1.00 0.00 H new ATOM 0 HD21 ASN A 23 9.465 6.227 -0.672 1.00 0.00 H new ATOM 0 HD22 ASN A 23 8.278 6.869 0.467 1.00 0.00 H new ATOM 307 N CYS A 24 4.044 3.958 0.406 1.00 0.00 N ATOM 308 CA CYS A 24 2.832 3.223 0.750 1.00 0.00 C ATOM 309 C CYS A 24 2.883 1.802 0.201 1.00 0.00 C ATOM 310 O CYS A 24 2.940 1.593 -1.011 1.00 0.00 O ATOM 311 CB CYS A 24 1.599 3.947 0.210 1.00 0.00 C ATOM 312 SG CYS A 24 1.552 5.725 0.610 1.00 0.00 S ATOM 0 H CYS A 24 4.408 3.758 -0.525 1.00 0.00 H new ATOM 0 HA CYS A 24 2.766 3.171 1.837 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.565 3.827 -0.873 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.705 3.470 0.612 1.00 0.00 H new ATOM 317 N TYR A 25 2.874 0.829 1.104 1.00 0.00 N ATOM 318 CA TYR A 25 2.929 -0.566 0.730 1.00 0.00 C ATOM 319 C TYR A 25 1.561 -1.088 0.297 1.00 0.00 C ATOM 320 O TYR A 25 0.528 -0.653 0.804 1.00 0.00 O ATOM 321 CB TYR A 25 3.456 -1.397 1.899 1.00 0.00 C ATOM 322 CG TYR A 25 2.549 -1.396 3.110 1.00 0.00 C ATOM 323 CD1 TYR A 25 2.621 -0.377 4.051 1.00 0.00 C ATOM 324 CD2 TYR A 25 1.622 -2.413 3.311 1.00 0.00 C ATOM 325 CE1 TYR A 25 1.797 -0.371 5.160 1.00 0.00 C ATOM 326 CE2 TYR A 25 0.794 -2.411 4.418 1.00 0.00 C ATOM 327 CZ TYR A 25 0.885 -1.389 5.338 1.00 0.00 C ATOM 328 OH TYR A 25 0.062 -1.386 6.441 1.00 0.00 O ATOM 0 H TYR A 25 2.828 0.991 2.110 1.00 0.00 H new ATOM 0 HA TYR A 25 3.605 -0.657 -0.120 1.00 0.00 H new ATOM 0 HB2 TYR A 25 3.600 -2.425 1.566 1.00 0.00 H new ATOM 0 HB3 TYR A 25 4.435 -1.017 2.190 1.00 0.00 H new ATOM 0 HD1 TYR A 25 3.333 0.424 3.914 1.00 0.00 H new ATOM 0 HD2 TYR A 25 1.548 -3.216 2.592 1.00 0.00 H new ATOM 0 HE1 TYR A 25 1.867 0.427 5.884 1.00 0.00 H new ATOM 0 HE2 TYR A 25 0.079 -3.207 4.561 1.00 0.00 H new ATOM 0 HH TYR A 25 -0.522 -2.172 6.415 1.00 0.00 H new ATOM 338 N LYS A 26 1.571 -2.033 -0.637 1.00 0.00 N ATOM 339 CA LYS A 26 0.341 -2.636 -1.140 1.00 0.00 C ATOM 340 C LYS A 26 0.456 -4.156 -1.104 1.00 0.00 C ATOM 341 O LYS A 26 0.902 -4.777 -2.069 1.00 0.00 O ATOM 342 CB LYS A 26 0.058 -2.164 -2.567 1.00 0.00 C ATOM 343 CG LYS A 26 -1.362 -2.447 -3.030 1.00 0.00 C ATOM 344 CD LYS A 26 -1.852 -1.388 -4.004 1.00 0.00 C ATOM 345 CE LYS A 26 -1.656 -1.826 -5.448 1.00 0.00 C ATOM 346 NZ LYS A 26 -2.915 -2.349 -6.046 1.00 0.00 N ATOM 0 H LYS A 26 2.422 -2.400 -1.063 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.487 -2.325 -0.502 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.245 -1.092 -2.630 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.757 -2.650 -3.247 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.402 -3.427 -3.506 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.027 -2.484 -2.167 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.908 -1.187 -3.824 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.316 -0.455 -3.829 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.297 -0.982 -6.038 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.886 -2.596 -5.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.739 -2.637 -7.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.244 -3.170 -5.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.643 -1.606 -6.028 1.00 0.00 H new ATOM 360 N LYS A 27 0.073 -4.747 0.022 1.00 0.00 N ATOM 361 CA LYS A 27 0.153 -6.185 0.197 1.00 0.00 C ATOM 362 C LYS A 27 -1.099 -6.885 -0.324 1.00 0.00 C ATOM 363 O LYS A 27 -2.210 -6.615 0.132 1.00 0.00 O ATOM 364 CB LYS A 27 0.360 -6.503 1.674 1.00 0.00 C ATOM 365 CG LYS A 27 -0.807 -6.094 2.555 1.00 0.00 C ATOM 366 CD LYS A 27 -0.332 -5.551 3.893 1.00 0.00 C ATOM 367 CE LYS A 27 -0.018 -6.671 4.871 1.00 0.00 C ATOM 368 NZ LYS A 27 -0.141 -6.224 6.285 1.00 0.00 N ATOM 0 H LYS A 27 -0.297 -4.246 0.829 1.00 0.00 H new ATOM 0 HA LYS A 27 0.999 -6.555 -0.382 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.530 -7.574 1.786 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.261 -5.999 2.022 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.402 -5.337 2.044 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.458 -6.953 2.720 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.557 -4.938 3.743 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.099 -4.902 4.316 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.694 -7.507 4.695 1.00 0.00 H new ATOM 0 HE3 LYS A 27 0.993 -7.036 4.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 0.081 -7.017 6.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 0.523 -5.443 6.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.113 -5.900 6.463 1.00 0.00 H new ATOM 382 N GLU A 28 -0.905 -7.789 -1.279 1.00 0.00 N ATOM 383 CA GLU A 28 -2.008 -8.539 -1.865 1.00 0.00 C ATOM 384 C GLU A 28 -1.860 -10.028 -1.571 1.00 0.00 C ATOM 385 O GLU A 28 -0.773 -10.591 -1.704 1.00 0.00 O ATOM 386 CB GLU A 28 -2.065 -8.311 -3.378 1.00 0.00 C ATOM 387 CG GLU A 28 -0.721 -7.968 -4.003 1.00 0.00 C ATOM 388 CD GLU A 28 -0.746 -8.042 -5.517 1.00 0.00 C ATOM 389 OE1 GLU A 28 -1.845 -7.929 -6.099 1.00 0.00 O ATOM 390 OE2 GLU A 28 0.334 -8.212 -6.120 1.00 0.00 O ATOM 0 H GLU A 28 0.011 -8.020 -1.664 1.00 0.00 H new ATOM 0 HA GLU A 28 -2.937 -8.184 -1.418 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -2.458 -9.208 -3.856 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -2.768 -7.505 -3.587 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -0.428 -6.964 -3.697 1.00 0.00 H new ATOM 0 HG3 GLU A 28 0.038 -8.652 -3.622 1.00 0.00 H new ATOM 397 N TRP A 29 -2.957 -10.664 -1.173 1.00 0.00 N ATOM 398 CA TRP A 29 -2.941 -12.089 -0.865 1.00 0.00 C ATOM 399 C TRP A 29 -4.149 -12.790 -1.477 1.00 0.00 C ATOM 400 O TRP A 29 -5.289 -12.370 -1.282 1.00 0.00 O ATOM 401 CB TRP A 29 -2.911 -12.316 0.651 1.00 0.00 C ATOM 402 CG TRP A 29 -4.163 -11.895 1.353 1.00 0.00 C ATOM 403 CD1 TRP A 29 -5.049 -12.717 1.969 1.00 0.00 C ATOM 404 CD2 TRP A 29 -4.661 -10.561 1.523 1.00 0.00 C ATOM 405 NE1 TRP A 29 -6.080 -11.987 2.508 1.00 0.00 N ATOM 406 CE2 TRP A 29 -5.864 -10.658 2.247 1.00 0.00 C ATOM 407 CE3 TRP A 29 -4.210 -9.297 1.132 1.00 0.00 C ATOM 408 CZ2 TRP A 29 -6.621 -9.540 2.588 1.00 0.00 C ATOM 409 CZ3 TRP A 29 -4.962 -8.189 1.472 1.00 0.00 C ATOM 410 CH2 TRP A 29 -6.156 -8.316 2.194 1.00 0.00 C ATOM 0 H TRP A 29 -3.866 -10.216 -1.056 1.00 0.00 H new ATOM 0 HA TRP A 29 -2.037 -12.516 -1.299 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -2.735 -13.374 0.846 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -2.068 -11.769 1.074 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -4.957 -13.791 2.027 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -6.876 -12.370 3.018 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.291 -9.189 0.575 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -7.542 -9.636 3.144 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -4.623 -7.207 1.176 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -6.720 -7.430 2.444 1.00 0.00 H new ATOM 421 N ARG A 30 -3.888 -13.861 -2.219 1.00 0.00 N ATOM 422 CA ARG A 30 -4.947 -14.620 -2.865 1.00 0.00 C ATOM 423 C ARG A 30 -5.569 -15.623 -1.900 1.00 0.00 C ATOM 424 O ARG A 30 -5.060 -15.846 -0.803 1.00 0.00 O ATOM 425 CB ARG A 30 -4.399 -15.348 -4.092 1.00 0.00 C ATOM 426 CG ARG A 30 -3.069 -16.043 -3.848 1.00 0.00 C ATOM 427 CD ARG A 30 -3.015 -17.409 -4.515 1.00 0.00 C ATOM 428 NE ARG A 30 -2.696 -18.470 -3.563 1.00 0.00 N ATOM 429 CZ ARG A 30 -2.227 -19.664 -3.915 1.00 0.00 C ATOM 430 NH1 ARG A 30 -2.022 -19.956 -5.193 1.00 0.00 N ATOM 431 NH2 ARG A 30 -1.961 -20.572 -2.985 1.00 0.00 N ATOM 0 H ARG A 30 -2.949 -14.222 -2.387 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.722 -13.921 -3.178 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.130 -16.087 -4.421 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.281 -14.632 -4.905 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.259 -15.421 -4.228 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -2.909 -16.155 -2.776 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.975 -17.621 -4.986 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.267 -17.396 -5.308 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.841 -18.285 -2.571 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.224 -19.263 -5.913 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -1.662 -20.874 -5.455 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.116 -20.354 -2.001 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.601 -21.488 -3.254 1.00 0.00 H new ATOM 445 N ASP A 31 -6.674 -16.227 -2.324 1.00 0.00 N ATOM 446 CA ASP A 31 -7.372 -17.210 -1.504 1.00 0.00 C ATOM 447 C ASP A 31 -7.777 -18.420 -2.337 1.00 0.00 C ATOM 448 O ASP A 31 -7.574 -19.564 -1.929 1.00 0.00 O ATOM 449 CB ASP A 31 -8.609 -16.581 -0.859 1.00 0.00 C ATOM 450 CG ASP A 31 -9.516 -15.917 -1.876 1.00 0.00 C ATOM 451 OD1 ASP A 31 -9.178 -14.807 -2.338 1.00 0.00 O ATOM 452 OD2 ASP A 31 -10.564 -16.507 -2.211 1.00 0.00 O ATOM 0 H ASP A 31 -7.106 -16.053 -3.232 1.00 0.00 H new ATOM 0 HA ASP A 31 -6.692 -17.542 -0.719 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -9.168 -17.350 -0.325 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -8.295 -15.844 -0.120 1.00 0.00 H new ATOM 457 N ASN A 32 -8.351 -18.161 -3.508 1.00 0.00 N ATOM 458 CA ASN A 32 -8.785 -19.230 -4.400 1.00 0.00 C ATOM 459 C ASN A 32 -9.285 -18.662 -5.725 1.00 0.00 C ATOM 460 O ASN A 32 -8.584 -18.712 -6.737 1.00 0.00 O ATOM 461 CB ASN A 32 -9.885 -20.063 -3.735 1.00 0.00 C ATOM 462 CG ASN A 32 -9.439 -21.483 -3.446 1.00 0.00 C ATOM 463 OD1 ASN A 32 -8.649 -21.725 -2.534 1.00 0.00 O ATOM 464 ND2 ASN A 32 -9.945 -22.431 -4.226 1.00 0.00 N ATOM 0 H ASN A 32 -8.526 -17.220 -3.861 1.00 0.00 H new ATOM 0 HA ASN A 32 -7.928 -19.873 -4.603 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -10.188 -19.583 -2.804 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -10.762 -20.085 -4.382 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -9.682 -23.406 -4.081 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -10.597 -22.185 -4.971 1.00 0.00 H new ATOM 471 N ARG A 33 -10.501 -18.126 -5.714 1.00 0.00 N ATOM 472 CA ARG A 33 -11.096 -17.554 -6.911 1.00 0.00 C ATOM 473 C ARG A 33 -10.557 -16.151 -7.177 1.00 0.00 C ATOM 474 O ARG A 33 -10.405 -15.743 -8.328 1.00 0.00 O ATOM 475 CB ARG A 33 -12.616 -17.510 -6.771 1.00 0.00 C ATOM 476 CG ARG A 33 -13.082 -16.939 -5.442 1.00 0.00 C ATOM 477 CD ARG A 33 -13.773 -17.991 -4.585 1.00 0.00 C ATOM 478 NE ARG A 33 -15.184 -17.681 -4.371 1.00 0.00 N ATOM 479 CZ ARG A 33 -15.619 -16.789 -3.483 1.00 0.00 C ATOM 480 NH1 ARG A 33 -14.759 -16.119 -2.727 1.00 0.00 N ATOM 481 NH2 ARG A 33 -16.921 -16.566 -3.352 1.00 0.00 N ATOM 0 H ARG A 33 -11.093 -18.077 -4.885 1.00 0.00 H new ATOM 0 HA ARG A 33 -10.830 -18.188 -7.757 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -13.031 -16.911 -7.581 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -13.014 -18.519 -6.884 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -12.227 -16.534 -4.901 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -13.767 -16.110 -5.623 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -13.685 -18.965 -5.066 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -13.268 -18.063 -3.622 1.00 0.00 H new ATOM 0 HE ARG A 33 -15.876 -18.176 -4.934 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -13.757 -16.286 -2.824 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -15.099 -15.437 -2.049 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -17.587 -17.078 -3.931 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -17.256 -15.883 -2.672 1.00 0.00 H new ATOM 495 N GLY A 34 -10.271 -15.417 -6.106 1.00 0.00 N ATOM 496 CA GLY A 34 -9.755 -14.069 -6.250 1.00 0.00 C ATOM 497 C GLY A 34 -8.652 -13.756 -5.259 1.00 0.00 C ATOM 498 O GLY A 34 -8.122 -14.654 -4.604 1.00 0.00 O ATOM 0 H GLY A 34 -10.387 -15.732 -5.143 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -9.376 -13.936 -7.263 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -10.569 -13.357 -6.118 1.00 0.00 H new ATOM 502 N TYR A 35 -8.305 -12.477 -5.150 1.00 0.00 N ATOM 503 CA TYR A 35 -7.255 -12.046 -4.234 1.00 0.00 C ATOM 504 C TYR A 35 -7.503 -10.620 -3.751 1.00 0.00 C ATOM 505 O TYR A 35 -7.850 -9.739 -4.538 1.00 0.00 O ATOM 506 CB TYR A 35 -5.888 -12.134 -4.913 1.00 0.00 C ATOM 507 CG TYR A 35 -5.879 -11.619 -6.335 1.00 0.00 C ATOM 508 CD1 TYR A 35 -5.931 -10.258 -6.603 1.00 0.00 C ATOM 509 CD2 TYR A 35 -5.818 -12.498 -7.409 1.00 0.00 C ATOM 510 CE1 TYR A 35 -5.923 -9.786 -7.902 1.00 0.00 C ATOM 511 CE2 TYR A 35 -5.809 -12.035 -8.711 1.00 0.00 C ATOM 512 CZ TYR A 35 -5.862 -10.678 -8.952 1.00 0.00 C ATOM 513 OH TYR A 35 -5.854 -10.213 -10.247 1.00 0.00 O ATOM 0 H TYR A 35 -8.735 -11.722 -5.684 1.00 0.00 H new ATOM 0 HA TYR A 35 -7.268 -12.711 -3.370 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -5.164 -11.568 -4.327 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -5.558 -13.173 -4.910 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -5.978 -9.557 -5.783 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -5.777 -13.561 -7.223 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -5.964 -8.724 -8.094 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -5.761 -12.732 -9.535 1.00 0.00 H new ATOM 0 HH TYR A 35 -5.807 -10.971 -10.866 1.00 0.00 H new ATOM 523 N ARG A 36 -7.321 -10.400 -2.453 1.00 0.00 N ATOM 524 CA ARG A 36 -7.521 -9.080 -1.866 1.00 0.00 C ATOM 525 C ARG A 36 -6.195 -8.336 -1.746 1.00 0.00 C ATOM 526 O ARG A 36 -5.134 -8.892 -2.027 1.00 0.00 O ATOM 527 CB ARG A 36 -8.177 -9.205 -0.489 1.00 0.00 C ATOM 528 CG ARG A 36 -9.335 -10.191 -0.456 1.00 0.00 C ATOM 529 CD ARG A 36 -10.490 -9.675 0.390 1.00 0.00 C ATOM 530 NE ARG A 36 -11.746 -9.649 -0.357 1.00 0.00 N ATOM 531 CZ ARG A 36 -12.947 -9.591 0.214 1.00 0.00 C ATOM 532 NH1 ARG A 36 -13.060 -9.552 1.536 1.00 0.00 N ATOM 533 NH2 ARG A 36 -14.038 -9.572 -0.539 1.00 0.00 N ATOM 0 H ARG A 36 -7.035 -11.119 -1.788 1.00 0.00 H new ATOM 0 HA ARG A 36 -8.180 -8.511 -2.522 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.425 -9.516 0.236 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -8.536 -8.225 -0.176 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -9.683 -10.378 -1.472 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -8.990 -11.145 -0.057 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -10.605 -10.307 1.271 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -10.259 -8.671 0.746 1.00 0.00 H new ATOM 0 HE ARG A 36 -11.699 -9.677 -1.376 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -12.224 -9.566 2.120 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -13.983 -9.508 1.968 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -13.957 -9.602 -1.555 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -14.959 -9.528 -0.102 1.00 0.00 H new ATOM 547 N THR A 37 -6.261 -7.075 -1.330 1.00 0.00 N ATOM 548 CA THR A 37 -5.061 -6.260 -1.178 1.00 0.00 C ATOM 549 C THR A 37 -5.316 -5.074 -0.254 1.00 0.00 C ATOM 550 O THR A 37 -6.341 -4.401 -0.360 1.00 0.00 O ATOM 551 CB THR A 37 -4.583 -5.764 -2.544 1.00 0.00 C ATOM 552 OG1 THR A 37 -3.332 -5.110 -2.430 1.00 0.00 O ATOM 553 CG2 THR A 37 -5.546 -4.799 -3.204 1.00 0.00 C ATOM 0 H THR A 37 -7.130 -6.597 -1.093 1.00 0.00 H new ATOM 0 HA THR A 37 -4.286 -6.882 -0.730 1.00 0.00 H new ATOM 0 HB THR A 37 -4.508 -6.657 -3.164 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.885 -5.400 -1.607 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.145 -4.487 -4.168 1.00 0.00 H new ATOM 0 HG22 THR A 37 -6.508 -5.289 -3.352 1.00 0.00 H new ATOM 0 HG23 THR A 37 -5.679 -3.925 -2.567 1.00 0.00 H new ATOM 561 N GLU A 38 -4.373 -4.819 0.650 1.00 0.00 N ATOM 562 CA GLU A 38 -4.492 -3.711 1.586 1.00 0.00 C ATOM 563 C GLU A 38 -3.317 -2.753 1.435 1.00 0.00 C ATOM 564 O GLU A 38 -2.205 -3.165 1.098 1.00 0.00 O ATOM 565 CB GLU A 38 -4.571 -4.223 3.030 1.00 0.00 C ATOM 566 CG GLU A 38 -4.021 -5.627 3.233 1.00 0.00 C ATOM 567 CD GLU A 38 -3.430 -5.830 4.614 1.00 0.00 C ATOM 568 OE1 GLU A 38 -3.525 -4.902 5.445 1.00 0.00 O ATOM 569 OE2 GLU A 38 -2.870 -6.918 4.866 1.00 0.00 O ATOM 0 H GLU A 38 -3.519 -5.367 0.752 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.413 -3.175 1.357 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.025 -3.536 3.676 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.612 -4.204 3.352 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -4.819 -6.352 3.074 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -3.256 -5.825 2.482 1.00 0.00 H new ATOM 576 N ARG A 39 -3.571 -1.472 1.678 1.00 0.00 N ATOM 577 CA ARG A 39 -2.535 -0.452 1.561 1.00 0.00 C ATOM 578 C ARG A 39 -2.286 0.237 2.899 1.00 0.00 C ATOM 579 O ARG A 39 -2.899 -0.105 3.911 1.00 0.00 O ATOM 580 CB ARG A 39 -2.922 0.587 0.506 1.00 0.00 C ATOM 581 CG ARG A 39 -4.421 0.827 0.398 1.00 0.00 C ATOM 582 CD ARG A 39 -5.071 -0.136 -0.586 1.00 0.00 C ATOM 583 NE ARG A 39 -5.859 0.563 -1.597 1.00 0.00 N ATOM 584 CZ ARG A 39 -6.764 -0.030 -2.372 1.00 0.00 C ATOM 585 NH1 ARG A 39 -6.997 -1.332 -2.256 1.00 0.00 N ATOM 586 NH2 ARG A 39 -7.440 0.678 -3.267 1.00 0.00 N ATOM 0 H ARG A 39 -4.485 -1.115 1.957 1.00 0.00 H new ATOM 0 HA ARG A 39 -1.615 -0.948 1.253 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -2.429 1.530 0.741 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.545 0.263 -0.464 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -4.881 0.711 1.380 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -4.604 1.853 0.079 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -4.299 -0.730 -1.075 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -5.712 -0.831 -0.043 1.00 0.00 H new ATOM 0 HE ARG A 39 -5.707 1.565 -1.716 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -6.481 -1.883 -1.570 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -7.692 -1.781 -2.853 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -7.267 1.679 -3.362 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -8.133 0.222 -3.860 1.00 0.00 H new ATOM 600 N GLY A 40 -1.380 1.209 2.893 1.00 0.00 N ATOM 601 CA GLY A 40 -1.058 1.936 4.106 1.00 0.00 C ATOM 602 C GLY A 40 0.214 2.749 3.969 1.00 0.00 C ATOM 603 O GLY A 40 0.949 2.601 2.993 1.00 0.00 O ATOM 0 H GLY A 40 -0.862 1.507 2.067 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -1.885 2.599 4.360 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -0.949 1.232 4.931 1.00 0.00 H new ATOM 607 N CYS A 41 0.474 3.611 4.946 1.00 0.00 N ATOM 608 CA CYS A 41 1.667 4.451 4.927 1.00 0.00 C ATOM 609 C CYS A 41 2.829 3.761 5.635 1.00 0.00 C ATOM 610 O CYS A 41 2.731 3.408 6.810 1.00 0.00 O ATOM 611 CB CYS A 41 1.379 5.800 5.587 1.00 0.00 C ATOM 612 SG CYS A 41 0.771 7.074 4.435 1.00 0.00 S ATOM 0 H CYS A 41 -0.125 3.747 5.761 1.00 0.00 H new ATOM 0 HA CYS A 41 1.947 4.618 3.887 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.641 5.657 6.376 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.290 6.161 6.064 1.00 0.00 H new ATOM 617 N GLY A 42 3.929 3.575 4.912 1.00 0.00 N ATOM 618 CA GLY A 42 5.095 2.929 5.487 1.00 0.00 C ATOM 619 C GLY A 42 5.614 1.794 4.626 1.00 0.00 C ATOM 620 O GLY A 42 5.180 1.621 3.488 1.00 0.00 O ATOM 0 H GLY A 42 4.034 3.860 3.938 1.00 0.00 H new ATOM 0 HA2 GLY A 42 5.885 3.667 5.624 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.843 2.545 6.475 1.00 0.00 H new ATOM 624 N CYS A 43 6.547 1.018 5.171 1.00 0.00 N ATOM 625 CA CYS A 43 7.126 -0.107 4.445 1.00 0.00 C ATOM 626 C CYS A 43 7.976 -0.974 5.372 1.00 0.00 C ATOM 627 O CYS A 43 9.155 -1.210 5.109 1.00 0.00 O ATOM 628 CB CYS A 43 7.974 0.399 3.275 1.00 0.00 C ATOM 629 SG CYS A 43 8.435 -0.893 2.077 1.00 0.00 S ATOM 0 H CYS A 43 6.918 1.148 6.112 1.00 0.00 H new ATOM 0 HA CYS A 43 6.311 -0.717 4.056 1.00 0.00 H new ATOM 0 HB2 CYS A 43 7.424 1.183 2.754 1.00 0.00 H new ATOM 0 HB3 CYS A 43 8.882 0.855 3.669 1.00 0.00 H new ATOM 634 N PRO A 44 7.385 -1.459 6.478 1.00 0.00 N ATOM 635 CA PRO A 44 8.090 -2.299 7.448 1.00 0.00 C ATOM 636 C PRO A 44 8.184 -3.756 7.002 1.00 0.00 C ATOM 637 O PRO A 44 7.413 -4.208 6.157 1.00 0.00 O ATOM 638 CB PRO A 44 7.219 -2.179 8.695 1.00 0.00 C ATOM 639 CG PRO A 44 5.839 -1.989 8.166 1.00 0.00 C ATOM 640 CD PRO A 44 5.981 -1.224 6.875 1.00 0.00 C ATOM 0 HA PRO A 44 9.124 -1.984 7.591 1.00 0.00 H new ATOM 0 HB2 PRO A 44 7.287 -3.073 9.315 1.00 0.00 H new ATOM 0 HB3 PRO A 44 7.526 -1.337 9.315 1.00 0.00 H new ATOM 0 HG2 PRO A 44 5.352 -2.949 7.997 1.00 0.00 H new ATOM 0 HG3 PRO A 44 5.222 -1.440 8.877 1.00 0.00 H new ATOM 0 HD2 PRO A 44 5.285 -1.585 6.118 1.00 0.00 H new ATOM 0 HD3 PRO A 44 5.777 -0.162 7.015 1.00 0.00 H new ATOM 648 N SER A 45 9.134 -4.484 7.582 1.00 0.00 N ATOM 649 CA SER A 45 9.331 -5.893 7.251 1.00 0.00 C ATOM 650 C SER A 45 9.559 -6.082 5.754 1.00 0.00 C ATOM 651 O SER A 45 9.502 -5.127 4.980 1.00 0.00 O ATOM 652 CB SER A 45 8.123 -6.716 7.702 1.00 0.00 C ATOM 653 OG SER A 45 8.468 -8.081 7.863 1.00 0.00 O ATOM 0 H SER A 45 9.780 -4.122 8.284 1.00 0.00 H new ATOM 0 HA SER A 45 10.220 -6.240 7.778 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.740 -6.321 8.643 1.00 0.00 H new ATOM 0 HB3 SER A 45 7.322 -6.624 6.969 1.00 0.00 H new ATOM 0 HG SER A 45 7.680 -8.586 8.153 1.00 0.00 H new ATOM 659 N VAL A 46 9.816 -7.324 5.356 1.00 0.00 N ATOM 660 CA VAL A 46 10.052 -7.645 3.953 1.00 0.00 C ATOM 661 C VAL A 46 8.878 -8.427 3.369 1.00 0.00 C ATOM 662 O VAL A 46 7.809 -8.509 3.973 1.00 0.00 O ATOM 663 CB VAL A 46 11.367 -8.444 3.776 1.00 0.00 C ATOM 664 CG1 VAL A 46 11.133 -9.946 3.881 1.00 0.00 C ATOM 665 CG2 VAL A 46 12.040 -8.088 2.456 1.00 0.00 C ATOM 0 H VAL A 46 9.866 -8.125 5.986 1.00 0.00 H new ATOM 0 HA VAL A 46 10.147 -6.704 3.411 1.00 0.00 H new ATOM 0 HB VAL A 46 12.035 -8.163 4.590 1.00 0.00 H new ATOM 0 HG11 VAL A 46 12.079 -10.472 3.751 1.00 0.00 H new ATOM 0 HG12 VAL A 46 10.718 -10.182 4.861 1.00 0.00 H new ATOM 0 HG13 VAL A 46 10.434 -10.260 3.106 1.00 0.00 H new ATOM 0 HG21 VAL A 46 12.962 -8.660 2.352 1.00 0.00 H new ATOM 0 HG22 VAL A 46 11.370 -8.326 1.630 1.00 0.00 H new ATOM 0 HG23 VAL A 46 12.271 -7.023 2.441 1.00 0.00 H new ATOM 675 N LYS A 47 9.088 -8.994 2.189 1.00 0.00 N ATOM 676 CA LYS A 47 8.051 -9.768 1.517 1.00 0.00 C ATOM 677 C LYS A 47 8.182 -11.253 1.841 1.00 0.00 C ATOM 678 O LYS A 47 9.284 -11.802 1.852 1.00 0.00 O ATOM 679 CB LYS A 47 8.128 -9.555 0.003 1.00 0.00 C ATOM 680 CG LYS A 47 9.399 -10.104 -0.626 1.00 0.00 C ATOM 681 CD LYS A 47 9.163 -11.467 -1.259 1.00 0.00 C ATOM 682 CE LYS A 47 10.063 -11.687 -2.464 1.00 0.00 C ATOM 683 NZ LYS A 47 9.309 -12.227 -3.630 1.00 0.00 N ATOM 0 H LYS A 47 9.968 -8.933 1.676 1.00 0.00 H new ATOM 0 HA LYS A 47 7.083 -9.421 1.878 1.00 0.00 H new ATOM 0 HB2 LYS A 47 7.266 -10.030 -0.466 1.00 0.00 H new ATOM 0 HB3 LYS A 47 8.059 -8.488 -0.209 1.00 0.00 H new ATOM 0 HG2 LYS A 47 9.762 -9.408 -1.382 1.00 0.00 H new ATOM 0 HG3 LYS A 47 10.177 -10.184 0.133 1.00 0.00 H new ATOM 0 HD2 LYS A 47 9.345 -12.248 -0.521 1.00 0.00 H new ATOM 0 HD3 LYS A 47 8.120 -11.552 -1.563 1.00 0.00 H new ATOM 0 HE2 LYS A 47 10.534 -10.744 -2.742 1.00 0.00 H new ATOM 0 HE3 LYS A 47 10.863 -12.378 -2.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 9.959 -12.363 -4.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 8.880 -13.139 -3.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 8.561 -11.557 -3.901 1.00 0.00 H new ATOM 697 N LYS A 48 7.050 -11.897 2.103 1.00 0.00 N ATOM 698 CA LYS A 48 7.035 -13.320 2.426 1.00 0.00 C ATOM 699 C LYS A 48 5.844 -14.010 1.769 1.00 0.00 C ATOM 700 O LYS A 48 4.933 -14.482 2.450 1.00 0.00 O ATOM 701 CB LYS A 48 6.988 -13.519 3.943 1.00 0.00 C ATOM 702 CG LYS A 48 8.362 -13.631 4.584 1.00 0.00 C ATOM 703 CD LYS A 48 8.261 -13.745 6.096 1.00 0.00 C ATOM 704 CE LYS A 48 7.745 -15.111 6.519 1.00 0.00 C ATOM 705 NZ LYS A 48 8.607 -16.213 6.010 1.00 0.00 N ATOM 0 H LYS A 48 6.130 -11.456 2.098 1.00 0.00 H new ATOM 0 HA LYS A 48 7.950 -13.768 2.039 1.00 0.00 H new ATOM 0 HB2 LYS A 48 6.453 -12.684 4.394 1.00 0.00 H new ATOM 0 HB3 LYS A 48 6.418 -14.421 4.165 1.00 0.00 H new ATOM 0 HG2 LYS A 48 8.881 -14.503 4.186 1.00 0.00 H new ATOM 0 HG3 LYS A 48 8.959 -12.758 4.323 1.00 0.00 H new ATOM 0 HD2 LYS A 48 9.241 -13.571 6.541 1.00 0.00 H new ATOM 0 HD3 LYS A 48 7.596 -12.970 6.477 1.00 0.00 H new ATOM 0 HE2 LYS A 48 7.698 -15.160 7.607 1.00 0.00 H new ATOM 0 HE3 LYS A 48 6.728 -15.245 6.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 8.467 -17.062 6.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 8.353 -16.426 5.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 9.605 -15.923 6.055 1.00 0.00 H new ATOM 719 N GLY A 49 5.856 -14.060 0.442 1.00 0.00 N ATOM 720 CA GLY A 49 4.771 -14.688 -0.287 1.00 0.00 C ATOM 721 C GLY A 49 3.756 -13.679 -0.784 1.00 0.00 C ATOM 722 O GLY A 49 3.547 -13.540 -1.990 1.00 0.00 O ATOM 0 H GLY A 49 6.599 -13.676 -0.142 1.00 0.00 H new ATOM 0 HA2 GLY A 49 5.177 -15.240 -1.135 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.274 -15.413 0.358 1.00 0.00 H new ATOM 726 N ILE A 50 3.125 -12.971 0.147 1.00 0.00 N ATOM 727 CA ILE A 50 2.129 -11.967 -0.197 1.00 0.00 C ATOM 728 C ILE A 50 2.705 -10.909 -1.133 1.00 0.00 C ATOM 729 O ILE A 50 3.787 -10.375 -0.889 1.00 0.00 O ATOM 730 CB ILE A 50 1.585 -11.291 1.068 1.00 0.00 C ATOM 731 CG1 ILE A 50 1.082 -12.353 2.041 1.00 0.00 C ATOM 732 CG2 ILE A 50 0.473 -10.311 0.718 1.00 0.00 C ATOM 733 CD1 ILE A 50 0.225 -13.424 1.394 1.00 0.00 C ATOM 0 H ILE A 50 3.288 -13.076 1.148 1.00 0.00 H new ATOM 0 HA ILE A 50 1.315 -12.478 -0.712 1.00 0.00 H new ATOM 0 HB ILE A 50 2.389 -10.729 1.543 1.00 0.00 H new ATOM 0 HG12 ILE A 50 1.938 -12.827 2.520 1.00 0.00 H new ATOM 0 HG13 ILE A 50 0.506 -11.867 2.828 1.00 0.00 H new ATOM 0 HG21 ILE A 50 0.101 -9.842 1.629 1.00 0.00 H new ATOM 0 HG22 ILE A 50 0.862 -9.544 0.048 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -0.340 -10.844 0.226 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -0.093 -14.141 2.150 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -0.652 -12.963 0.939 1.00 0.00 H new ATOM 0 HD13 ILE A 50 0.803 -13.939 0.627 1.00 0.00 H new ATOM 745 N GLY A 51 1.977 -10.613 -2.204 1.00 0.00 N ATOM 746 CA GLY A 51 2.434 -9.622 -3.160 1.00 0.00 C ATOM 747 C GLY A 51 2.532 -8.234 -2.556 1.00 0.00 C ATOM 748 O GLY A 51 1.641 -7.405 -2.739 1.00 0.00 O ATOM 0 H GLY A 51 1.079 -11.042 -2.427 1.00 0.00 H new ATOM 0 HA2 GLY A 51 3.410 -9.917 -3.545 1.00 0.00 H new ATOM 0 HA3 GLY A 51 1.750 -9.598 -4.009 1.00 0.00 H new ATOM 752 N ILE A 52 3.616 -7.982 -1.831 1.00 0.00 N ATOM 753 CA ILE A 52 3.826 -6.686 -1.197 1.00 0.00 C ATOM 754 C ILE A 52 4.764 -5.814 -2.028 1.00 0.00 C ATOM 755 O ILE A 52 5.858 -6.239 -2.398 1.00 0.00 O ATOM 756 CB ILE A 52 4.402 -6.841 0.226 1.00 0.00 C ATOM 757 CG1 ILE A 52 4.495 -5.478 0.915 1.00 0.00 C ATOM 758 CG2 ILE A 52 5.766 -7.513 0.182 1.00 0.00 C ATOM 759 CD1 ILE A 52 4.637 -5.571 2.419 1.00 0.00 C ATOM 0 H ILE A 52 4.363 -8.658 -1.668 1.00 0.00 H new ATOM 0 HA ILE A 52 2.851 -6.203 -1.131 1.00 0.00 H new ATOM 0 HB ILE A 52 3.729 -7.474 0.803 1.00 0.00 H new ATOM 0 HG12 ILE A 52 5.348 -4.933 0.510 1.00 0.00 H new ATOM 0 HG13 ILE A 52 3.603 -4.898 0.677 1.00 0.00 H new ATOM 0 HG21 ILE A 52 6.155 -7.613 1.195 1.00 0.00 H new ATOM 0 HG22 ILE A 52 5.671 -8.501 -0.269 1.00 0.00 H new ATOM 0 HG23 ILE A 52 6.451 -6.907 -0.412 1.00 0.00 H new ATOM 0 HD11 ILE A 52 4.697 -4.568 2.841 1.00 0.00 H new ATOM 0 HD12 ILE A 52 3.772 -6.088 2.835 1.00 0.00 H new ATOM 0 HD13 ILE A 52 5.544 -6.124 2.665 1.00 0.00 H new ATOM 771 N ASN A 53 4.326 -4.592 -2.314 1.00 0.00 N ATOM 772 CA ASN A 53 5.124 -3.660 -3.099 1.00 0.00 C ATOM 773 C ASN A 53 4.979 -2.239 -2.563 1.00 0.00 C ATOM 774 O ASN A 53 3.872 -1.708 -2.477 1.00 0.00 O ATOM 775 CB ASN A 53 4.706 -3.708 -4.570 1.00 0.00 C ATOM 776 CG ASN A 53 3.225 -3.442 -4.757 1.00 0.00 C ATOM 777 OD1 ASN A 53 2.422 -4.370 -4.844 1.00 0.00 O ATOM 778 ND2 ASN A 53 2.857 -2.167 -4.822 1.00 0.00 N ATOM 0 H ASN A 53 3.423 -4.225 -2.013 1.00 0.00 H new ATOM 0 HA ASN A 53 6.170 -3.957 -3.018 1.00 0.00 H new ATOM 0 HB2 ASN A 53 5.279 -2.971 -5.132 1.00 0.00 H new ATOM 0 HB3 ASN A 53 4.952 -4.686 -4.984 1.00 0.00 H new ATOM 0 HD21 ASN A 53 1.874 -1.926 -4.949 1.00 0.00 H new ATOM 0 HD22 ASN A 53 3.557 -1.429 -4.745 1.00 0.00 H new ATOM 785 N CYS A 54 6.103 -1.631 -2.202 1.00 0.00 N ATOM 786 CA CYS A 54 6.100 -0.273 -1.673 1.00 0.00 C ATOM 787 C CYS A 54 6.369 0.745 -2.776 1.00 0.00 C ATOM 788 O CYS A 54 7.379 0.667 -3.475 1.00 0.00 O ATOM 789 CB CYS A 54 7.146 -0.134 -0.565 1.00 0.00 C ATOM 790 SG CYS A 54 6.773 -1.106 0.931 1.00 0.00 S ATOM 0 H CYS A 54 7.028 -2.057 -2.266 1.00 0.00 H new ATOM 0 HA CYS A 54 5.112 -0.074 -1.258 1.00 0.00 H new ATOM 0 HB2 CYS A 54 8.116 -0.443 -0.954 1.00 0.00 H new ATOM 0 HB3 CYS A 54 7.233 0.917 -0.291 1.00 0.00 H new ATOM 795 N CYS A 55 5.459 1.703 -2.923 1.00 0.00 N ATOM 796 CA CYS A 55 5.596 2.742 -3.938 1.00 0.00 C ATOM 797 C CYS A 55 5.866 4.096 -3.291 1.00 0.00 C ATOM 798 O CYS A 55 5.906 4.211 -2.067 1.00 0.00 O ATOM 799 CB CYS A 55 4.335 2.816 -4.806 1.00 0.00 C ATOM 800 SG CYS A 55 2.773 2.676 -3.875 1.00 0.00 S ATOM 0 H CYS A 55 4.618 1.781 -2.351 1.00 0.00 H new ATOM 0 HA CYS A 55 6.444 2.485 -4.573 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.337 3.761 -5.349 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.373 2.021 -5.550 1.00 0.00 H new ATOM 805 N THR A 56 6.052 5.118 -4.120 1.00 0.00 N ATOM 806 CA THR A 56 6.321 6.462 -3.621 1.00 0.00 C ATOM 807 C THR A 56 5.661 7.519 -4.503 1.00 0.00 C ATOM 808 O THR A 56 6.338 8.353 -5.105 1.00 0.00 O ATOM 809 CB THR A 56 7.829 6.708 -3.550 1.00 0.00 C ATOM 810 OG1 THR A 56 8.103 8.032 -3.127 1.00 0.00 O ATOM 811 CG2 THR A 56 8.534 6.494 -4.872 1.00 0.00 C ATOM 0 H THR A 56 6.022 5.042 -5.137 1.00 0.00 H new ATOM 0 HA THR A 56 5.898 6.540 -2.620 1.00 0.00 H new ATOM 0 HB THR A 56 8.206 5.978 -2.833 1.00 0.00 H new ATOM 0 HG1 THR A 56 7.767 8.665 -3.796 1.00 0.00 H new ATOM 0 HG21 THR A 56 9.600 6.685 -4.751 1.00 0.00 H new ATOM 0 HG22 THR A 56 8.385 5.466 -5.202 1.00 0.00 H new ATOM 0 HG23 THR A 56 8.125 7.177 -5.617 1.00 0.00 H new ATOM 819 N THR A 57 4.334 7.481 -4.572 1.00 0.00 N ATOM 820 CA THR A 57 3.583 8.437 -5.377 1.00 0.00 C ATOM 821 C THR A 57 2.159 8.592 -4.853 1.00 0.00 C ATOM 822 O THR A 57 1.631 7.701 -4.187 1.00 0.00 O ATOM 823 CB THR A 57 3.559 7.998 -6.841 1.00 0.00 C ATOM 824 OG1 THR A 57 3.800 6.607 -6.953 1.00 0.00 O ATOM 825 CG2 THR A 57 4.585 8.711 -7.696 1.00 0.00 C ATOM 0 H THR A 57 3.757 6.799 -4.080 1.00 0.00 H new ATOM 0 HA THR A 57 4.082 9.403 -5.306 1.00 0.00 H new ATOM 0 HB THR A 57 2.564 8.256 -7.203 1.00 0.00 H new ATOM 0 HG1 THR A 57 3.779 6.346 -7.897 1.00 0.00 H new ATOM 0 HG21 THR A 57 4.515 8.353 -8.723 1.00 0.00 H new ATOM 0 HG22 THR A 57 4.396 9.784 -7.672 1.00 0.00 H new ATOM 0 HG23 THR A 57 5.584 8.510 -7.309 1.00 0.00 H new ATOM 833 N ASP A 58 1.542 9.730 -5.158 1.00 0.00 N ATOM 834 CA ASP A 58 0.182 10.007 -4.719 1.00 0.00 C ATOM 835 C ASP A 58 -0.784 8.944 -5.231 1.00 0.00 C ATOM 836 O ASP A 58 -0.884 8.709 -6.435 1.00 0.00 O ATOM 837 CB ASP A 58 -0.249 11.386 -5.213 1.00 0.00 C ATOM 838 CG ASP A 58 -0.157 11.519 -6.720 1.00 0.00 C ATOM 839 OD1 ASP A 58 0.551 10.702 -7.346 1.00 0.00 O ATOM 840 OD2 ASP A 58 -0.793 12.440 -7.275 1.00 0.00 O ATOM 0 H ASP A 58 1.966 10.476 -5.709 1.00 0.00 H new ATOM 0 HA ASP A 58 0.161 9.989 -3.629 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -1.274 11.577 -4.897 1.00 0.00 H new ATOM 0 HB3 ASP A 58 0.376 12.147 -4.746 1.00 0.00 H new ATOM 845 N ARG A 59 -1.493 8.301 -4.308 1.00 0.00 N ATOM 846 CA ARG A 59 -2.451 7.260 -4.665 1.00 0.00 C ATOM 847 C ARG A 59 -1.773 6.146 -5.455 1.00 0.00 C ATOM 848 O ARG A 59 -2.404 5.476 -6.272 1.00 0.00 O ATOM 849 CB ARG A 59 -3.600 7.856 -5.481 1.00 0.00 C ATOM 850 CG ARG A 59 -4.322 8.991 -4.775 1.00 0.00 C ATOM 851 CD ARG A 59 -5.545 9.444 -5.555 1.00 0.00 C ATOM 852 NE ARG A 59 -6.614 9.907 -4.673 1.00 0.00 N ATOM 853 CZ ARG A 59 -7.800 10.331 -5.104 1.00 0.00 C ATOM 854 NH1 ARG A 59 -8.073 10.352 -6.403 1.00 0.00 N ATOM 855 NH2 ARG A 59 -8.715 10.735 -4.234 1.00 0.00 N ATOM 0 H ARG A 59 -1.422 8.483 -3.307 1.00 0.00 H new ATOM 0 HA ARG A 59 -2.851 6.835 -3.744 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -3.209 8.220 -6.431 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -4.317 7.068 -5.712 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -4.624 8.668 -3.779 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -3.641 9.832 -4.644 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -5.264 10.247 -6.237 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -5.911 8.620 -6.167 1.00 0.00 H new ATOM 0 HE ARG A 59 -6.441 9.905 -3.668 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -7.372 10.042 -7.076 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -8.983 10.678 -6.728 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -8.510 10.721 -3.235 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -9.624 11.060 -4.564 1.00 0.00 H new ATOM 869 N CYS A 60 -0.481 5.954 -5.206 1.00 0.00 N ATOM 870 CA CYS A 60 0.288 4.926 -5.889 1.00 0.00 C ATOM 871 C CYS A 60 -0.245 3.530 -5.570 1.00 0.00 C ATOM 872 O CYS A 60 0.018 2.576 -6.301 1.00 0.00 O ATOM 873 CB CYS A 60 1.760 5.035 -5.491 1.00 0.00 C ATOM 874 SG CYS A 60 2.104 4.589 -3.759 1.00 0.00 S ATOM 0 H CYS A 60 0.055 6.501 -4.532 1.00 0.00 H new ATOM 0 HA CYS A 60 0.190 5.081 -6.964 1.00 0.00 H new ATOM 0 HB2 CYS A 60 2.349 4.391 -6.144 1.00 0.00 H new ATOM 0 HB3 CYS A 60 2.096 6.057 -5.664 1.00 0.00 H new ATOM 879 N ASN A 61 -0.993 3.416 -4.476 1.00 0.00 N ATOM 880 CA ASN A 61 -1.557 2.136 -4.068 1.00 0.00 C ATOM 881 C ASN A 61 -3.016 2.023 -4.498 1.00 0.00 C ATOM 882 O ASN A 61 -3.860 1.532 -3.749 1.00 0.00 O ATOM 883 CB ASN A 61 -1.444 1.965 -2.552 1.00 0.00 C ATOM 884 CG ASN A 61 -2.038 3.136 -1.793 1.00 0.00 C ATOM 885 OD1 ASN A 61 -2.843 3.895 -2.332 1.00 0.00 O ATOM 886 ND2 ASN A 61 -1.643 3.287 -0.535 1.00 0.00 N ATOM 0 H ASN A 61 -1.222 4.194 -3.858 1.00 0.00 H new ATOM 0 HA ASN A 61 -0.991 1.344 -4.558 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -1.951 1.047 -2.254 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -0.395 1.853 -2.279 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -2.009 4.057 0.026 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -0.973 2.634 -0.129 1.00 0.00 H new ATOM 893 N ASN A 62 -3.307 2.482 -5.712 1.00 0.00 N ATOM 894 CA ASN A 62 -4.663 2.432 -6.244 1.00 0.00 C ATOM 895 C ASN A 62 -4.897 1.142 -7.023 1.00 0.00 C ATOM 896 O ASN A 62 -3.937 0.649 -7.652 1.00 0.00 O ATOM 897 CB ASN A 62 -4.924 3.640 -7.146 1.00 0.00 C ATOM 898 CG ASN A 62 -6.401 3.865 -7.398 1.00 0.00 C ATOM 899 OD1 ASN A 62 -7.202 3.914 -6.464 1.00 0.00 O ATOM 900 ND2 ASN A 62 -6.772 4.002 -8.666 1.00 0.00 N ATOM 901 OXT ASN A 62 -6.038 0.634 -6.998 1.00 0.00 O ATOM 0 H ASN A 62 -2.621 2.893 -6.345 1.00 0.00 H new ATOM 0 HA ASN A 62 -5.356 2.457 -5.403 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -4.497 4.532 -6.687 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -4.414 3.496 -8.098 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -7.754 4.155 -8.896 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -6.075 3.955 -9.409 1.00 0.00 H new