USER MOD reduce.3.24.130724 H: found=0, std=0, add=440, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 431 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 35 GLN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Set 1.2: A 37 LYS NZ :NH3+ -159:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 141:sc= 1.23 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 1.2 K(o=1.2,f=-6.5!) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.487 USER MOD Single : A 20 LYS NZ :NH3+ -170:sc= 0.17 (180deg=0.0296) USER MOD Single : A 26 GLN : amide:sc= 0.534 K(o=0.53,f=-3.3!) USER MOD Single : A 39 SER OG : rot 136:sc= 1.29! USER MOD Single : A 43 LYS NZ :NH3+ -99:sc= -0.958 (180deg=-3.31!) USER MOD Single : A 52 MET CE :methyl -179:sc= 0 (180deg=-0.00194) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0.104 USER MOD Single : A 60 GLN : amide:sc= 0.489 K(o=0.49,f=-0.2) USER MOD Single : A 61 SER OG : rot -104:sc= 0.553 USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 31 N GLU A 3 -19.804 1.919 4.955 1.00 1.00 N ATOM 32 CA GLU A 3 -18.393 2.225 5.122 1.00 1.00 C ATOM 33 C GLU A 3 -17.536 1.181 4.403 1.00 1.00 C ATOM 34 O GLU A 3 -17.815 -0.014 4.476 1.00 1.00 O ATOM 35 CB GLU A 3 -18.023 2.313 6.603 1.00 1.00 C ATOM 36 CG GLU A 3 -16.601 2.851 6.782 1.00 1.00 C ATOM 37 CD GLU A 3 -15.589 1.707 6.860 1.00 1.00 C ATOM 38 OE1 GLU A 3 -15.965 0.535 6.712 1.00 1.00 O ATOM 39 OE2 GLU A 3 -14.372 2.071 7.085 1.00 1.00 O ATOM 0 HA GLU A 3 -18.196 3.199 4.674 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -18.729 2.963 7.120 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -18.103 1.327 7.061 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -16.349 3.508 5.950 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -16.547 3.452 7.690 1.00 1.00 H new ATOM 46 N CYS A 4 -16.508 1.671 3.726 1.00 1.00 N ATOM 47 CA CYS A 4 -15.655 0.806 2.930 1.00 1.00 C ATOM 48 C CYS A 4 -14.328 0.625 3.670 1.00 1.00 C ATOM 49 O CYS A 4 -13.765 1.589 4.185 1.00 1.00 O ATOM 50 CB CYS A 4 -15.450 1.357 1.517 1.00 1.00 C ATOM 51 SG CYS A 4 -16.983 1.539 0.535 1.00 1.00 S ATOM 0 H CYS A 4 -16.247 2.657 3.713 1.00 1.00 H new ATOM 0 HA CYS A 4 -16.135 -0.165 2.804 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -14.963 2.330 1.588 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -14.768 0.698 0.980 1.00 1.00 H new ATOM 56 N ASP A 5 -13.868 -0.618 3.701 1.00 1.00 N ATOM 57 CA ASP A 5 -12.508 -0.902 4.122 1.00 1.00 C ATOM 58 C ASP A 5 -11.532 -0.385 3.062 1.00 1.00 C ATOM 59 O ASP A 5 -10.408 -0.003 3.382 1.00 1.00 O ATOM 60 CB ASP A 5 -12.282 -2.406 4.279 1.00 1.00 C ATOM 61 CG ASP A 5 -12.927 -3.031 5.519 1.00 1.00 C ATOM 62 OD1 ASP A 5 -13.420 -2.186 6.361 1.00 1.00 O ATOM 63 OD2 ASP A 5 -12.956 -4.260 5.673 1.00 1.00 O ATOM 0 H ASP A 5 -14.414 -1.439 3.441 1.00 1.00 H new ATOM 0 HA ASP A 5 -12.343 -0.411 5.081 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -12.668 -2.911 3.393 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -11.209 -2.596 4.311 1.00 1.00 H new ATOM 68 N CYS A 6 -11.998 -0.392 1.822 1.00 1.00 N ATOM 69 CA CYS A 6 -11.159 0.008 0.705 1.00 1.00 C ATOM 70 C CYS A 6 -11.599 1.401 0.249 1.00 1.00 C ATOM 71 O CYS A 6 -12.588 1.937 0.745 1.00 1.00 O ATOM 72 CB CYS A 6 -11.213 -1.010 -0.436 1.00 1.00 C ATOM 73 SG CYS A 6 -10.581 -2.674 -0.010 1.00 1.00 S ATOM 0 H CYS A 6 -12.946 -0.668 1.566 1.00 1.00 H new ATOM 0 HA CYS A 6 -10.117 0.043 1.023 1.00 1.00 H new ATOM 0 HB2 CYS A 6 -12.246 -1.104 -0.772 1.00 1.00 H new ATOM 0 HB3 CYS A 6 -10.638 -0.623 -1.277 1.00 1.00 H new ATOM 78 N SER A 7 -10.841 1.947 -0.691 1.00 1.00 N ATOM 79 CA SER A 7 -11.185 3.232 -1.276 1.00 1.00 C ATOM 80 C SER A 7 -12.043 3.026 -2.525 1.00 1.00 C ATOM 81 O SER A 7 -12.710 3.952 -2.984 1.00 1.00 O ATOM 82 CB SER A 7 -9.927 4.033 -1.622 1.00 1.00 C ATOM 83 OG SER A 7 -9.065 4.185 -0.498 1.00 1.00 O ATOM 0 H SER A 7 -9.990 1.523 -1.062 1.00 1.00 H new ATOM 0 HA SER A 7 -11.756 3.801 -0.542 1.00 1.00 H new ATOM 0 HB2 SER A 7 -9.388 3.532 -2.427 1.00 1.00 H new ATOM 0 HB3 SER A 7 -10.214 5.016 -1.994 1.00 1.00 H new ATOM 0 HG SER A 7 -8.132 4.103 -0.787 1.00 1.00 H new ATOM 89 N SER A 8 -12.000 1.805 -3.039 1.00 1.00 N ATOM 90 CA SER A 8 -12.531 1.532 -4.364 1.00 1.00 C ATOM 91 C SER A 8 -13.196 0.155 -4.387 1.00 1.00 C ATOM 92 O SER A 8 -12.775 -0.754 -3.672 1.00 1.00 O ATOM 93 CB SER A 8 -11.431 1.608 -5.425 1.00 1.00 C ATOM 94 OG SER A 8 -10.826 2.899 -5.476 1.00 1.00 O ATOM 0 H SER A 8 -11.606 0.994 -2.562 1.00 1.00 H new ATOM 0 HA SER A 8 -13.276 2.293 -4.597 1.00 1.00 H new ATOM 0 HB2 SER A 8 -10.669 0.859 -5.211 1.00 1.00 H new ATOM 0 HB3 SER A 8 -11.851 1.366 -6.401 1.00 1.00 H new ATOM 0 HG SER A 8 -10.128 2.906 -6.164 1.00 1.00 H new ATOM 100 N PRO A 9 -14.250 0.039 -5.239 1.00 1.00 N ATOM 101 CA PRO A 9 -14.840 -1.257 -5.529 1.00 1.00 C ATOM 102 C PRO A 9 -13.948 -2.067 -6.470 1.00 1.00 C ATOM 103 O PRO A 9 -14.027 -3.295 -6.503 1.00 1.00 O ATOM 104 CB PRO A 9 -16.203 -0.944 -6.124 1.00 1.00 C ATOM 105 CG PRO A 9 -16.139 0.507 -6.575 1.00 1.00 C ATOM 106 CD PRO A 9 -14.906 1.136 -5.944 1.00 1.00 C ATOM 0 HA PRO A 9 -14.942 -1.881 -4.641 1.00 1.00 H new ATOM 0 HB2 PRO A 9 -16.424 -1.604 -6.963 1.00 1.00 H new ATOM 0 HB3 PRO A 9 -16.993 -1.089 -5.387 1.00 1.00 H new ATOM 0 HG2 PRO A 9 -16.085 0.567 -7.662 1.00 1.00 H new ATOM 0 HG3 PRO A 9 -17.039 1.042 -6.271 1.00 1.00 H new ATOM 0 HD2 PRO A 9 -14.251 1.569 -6.700 1.00 1.00 H new ATOM 0 HD3 PRO A 9 -15.178 1.940 -5.260 1.00 1.00 H new ATOM 114 N GLU A 10 -13.118 -1.348 -7.212 1.00 1.00 N ATOM 115 CA GLU A 10 -12.158 -1.988 -8.095 1.00 1.00 C ATOM 116 C GLU A 10 -11.079 -2.701 -7.277 1.00 1.00 C ATOM 117 O GLU A 10 -10.453 -3.645 -7.758 1.00 1.00 O ATOM 118 CB GLU A 10 -11.536 -0.973 -9.056 1.00 1.00 C ATOM 119 CG GLU A 10 -12.446 -0.729 -10.260 1.00 1.00 C ATOM 120 CD GLU A 10 -13.783 -0.128 -9.822 1.00 1.00 C ATOM 121 OE1 GLU A 10 -13.803 0.873 -9.090 1.00 1.00 O ATOM 122 OE2 GLU A 10 -14.828 -0.736 -10.273 1.00 1.00 O ATOM 0 H GLU A 10 -13.091 -0.328 -7.220 1.00 1.00 H new ATOM 0 HA GLU A 10 -12.684 -2.732 -8.694 1.00 1.00 H new ATOM 0 HB2 GLU A 10 -11.359 -0.033 -8.533 1.00 1.00 H new ATOM 0 HB3 GLU A 10 -10.566 -1.336 -9.396 1.00 1.00 H new ATOM 0 HG2 GLU A 10 -11.954 -0.057 -10.963 1.00 1.00 H new ATOM 0 HG3 GLU A 10 -12.620 -1.668 -10.786 1.00 1.00 H new ATOM 129 N ASN A 11 -10.896 -2.225 -6.055 1.00 1.00 N ATOM 130 CA ASN A 11 -9.905 -2.806 -5.166 1.00 1.00 C ATOM 131 C ASN A 11 -10.228 -4.286 -4.946 1.00 1.00 C ATOM 132 O ASN A 11 -11.250 -4.620 -4.349 1.00 1.00 O ATOM 133 CB ASN A 11 -9.915 -2.114 -3.802 1.00 1.00 C ATOM 134 CG ASN A 11 -8.597 -2.345 -3.059 1.00 1.00 C ATOM 135 OD1 ASN A 11 -8.055 -3.437 -3.030 1.00 1.00 O ATOM 136 ND2 ASN A 11 -8.115 -1.259 -2.462 1.00 1.00 N ATOM 0 H ASN A 11 -11.418 -1.443 -5.659 1.00 1.00 H new ATOM 0 HA ASN A 11 -8.925 -2.681 -5.627 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -10.079 -1.045 -3.934 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -10.744 -2.492 -3.205 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -7.240 -1.310 -1.940 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -8.620 -0.375 -2.526 1.00 1.00 H new ATOM 143 N PRO A 12 -9.314 -5.155 -5.454 1.00 1.00 N ATOM 144 CA PRO A 12 -9.570 -6.586 -5.470 1.00 1.00 C ATOM 145 C PRO A 12 -9.416 -7.186 -4.071 1.00 1.00 C ATOM 146 O PRO A 12 -9.762 -8.345 -3.847 1.00 1.00 O ATOM 147 CB PRO A 12 -8.577 -7.151 -6.471 1.00 1.00 C ATOM 148 CG PRO A 12 -7.497 -6.093 -6.632 1.00 1.00 C ATOM 149 CD PRO A 12 -8.018 -4.801 -6.024 1.00 1.00 C ATOM 0 HA PRO A 12 -10.592 -6.828 -5.763 1.00 1.00 H new ATOM 0 HB2 PRO A 12 -8.154 -8.090 -6.113 1.00 1.00 H new ATOM 0 HB3 PRO A 12 -9.061 -7.363 -7.424 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -6.579 -6.406 -6.135 1.00 1.00 H new ATOM 0 HG3 PRO A 12 -7.257 -5.950 -7.685 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -7.340 -4.421 -5.260 1.00 1.00 H new ATOM 0 HD3 PRO A 12 -8.117 -4.020 -6.778 1.00 1.00 H new ATOM 157 N CYS A 13 -8.895 -6.371 -3.165 1.00 1.00 N ATOM 158 CA CYS A 13 -8.803 -6.762 -1.769 1.00 1.00 C ATOM 159 C CYS A 13 -10.197 -6.652 -1.148 1.00 1.00 C ATOM 160 O CYS A 13 -10.450 -7.208 -0.080 1.00 1.00 O ATOM 161 CB CYS A 13 -7.772 -5.923 -1.013 1.00 1.00 C ATOM 162 SG CYS A 13 -6.062 -6.048 -1.652 1.00 1.00 S ATOM 0 H CYS A 13 -8.532 -5.440 -3.371 1.00 1.00 H new ATOM 0 HA CYS A 13 -8.455 -7.793 -1.699 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -8.081 -4.878 -1.045 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -7.776 -6.225 0.034 1.00 1.00 H new ATOM 167 N CYS A 14 -11.064 -5.930 -1.841 1.00 1.00 N ATOM 168 CA CYS A 14 -12.449 -5.816 -1.420 1.00 1.00 C ATOM 169 C CYS A 14 -13.334 -6.443 -2.499 1.00 1.00 C ATOM 170 O CYS A 14 -12.934 -6.533 -3.659 1.00 1.00 O ATOM 171 CB CYS A 14 -12.837 -4.363 -1.136 1.00 1.00 C ATOM 172 SG CYS A 14 -12.242 -3.708 0.466 1.00 1.00 S ATOM 0 H CYS A 14 -10.834 -5.418 -2.692 1.00 1.00 H new ATOM 0 HA CYS A 14 -12.590 -6.351 -0.481 1.00 1.00 H new ATOM 0 HB2 CYS A 14 -12.447 -3.735 -1.937 1.00 1.00 H new ATOM 0 HB3 CYS A 14 -13.923 -4.279 -1.166 1.00 1.00 H new ATOM 177 N ASP A 15 -14.520 -6.858 -2.080 1.00 1.00 N ATOM 178 CA ASP A 15 -15.597 -7.119 -3.020 1.00 1.00 C ATOM 179 C ASP A 15 -16.313 -5.805 -3.345 1.00 1.00 C ATOM 180 O ASP A 15 -16.427 -4.929 -2.491 1.00 1.00 O ATOM 181 CB ASP A 15 -16.626 -8.083 -2.426 1.00 1.00 C ATOM 182 CG ASP A 15 -17.587 -8.708 -3.439 1.00 1.00 C ATOM 183 OD1 ASP A 15 -18.459 -8.027 -3.996 1.00 1.00 O ATOM 184 OD2 ASP A 15 -17.409 -9.969 -3.653 1.00 1.00 O ATOM 0 H ASP A 15 -14.759 -7.020 -1.102 1.00 1.00 H new ATOM 0 HA ASP A 15 -15.163 -7.563 -3.916 1.00 1.00 H new ATOM 0 HB2 ASP A 15 -16.096 -8.883 -1.909 1.00 1.00 H new ATOM 0 HB3 ASP A 15 -17.210 -7.550 -1.675 1.00 1.00 H new ATOM 189 N ALA A 16 -16.776 -5.712 -4.583 1.00 1.00 N ATOM 190 CA ALA A 16 -17.370 -4.478 -5.068 1.00 1.00 C ATOM 191 C ALA A 16 -18.713 -4.255 -4.372 1.00 1.00 C ATOM 192 O ALA A 16 -19.099 -3.117 -4.109 1.00 1.00 O ATOM 193 CB ALA A 16 -17.506 -4.541 -6.591 1.00 1.00 C ATOM 0 H ALA A 16 -16.752 -6.471 -5.264 1.00 1.00 H new ATOM 0 HA ALA A 16 -16.732 -3.627 -4.832 1.00 1.00 H new ATOM 0 HB1 ALA A 16 -17.952 -3.615 -6.955 1.00 1.00 H new ATOM 0 HB2 ALA A 16 -16.521 -4.670 -7.039 1.00 1.00 H new ATOM 0 HB3 ALA A 16 -18.143 -5.382 -6.865 1.00 1.00 H new ATOM 199 N ALA A 17 -19.389 -5.361 -4.092 1.00 1.00 N ATOM 200 CA ALA A 17 -20.753 -5.297 -3.595 1.00 1.00 C ATOM 201 C ALA A 17 -20.742 -4.778 -2.155 1.00 1.00 C ATOM 202 O ALA A 17 -21.477 -3.850 -1.821 1.00 1.00 O ATOM 203 CB ALA A 17 -21.403 -6.678 -3.710 1.00 1.00 C ATOM 0 H ALA A 17 -19.018 -6.305 -4.200 1.00 1.00 H new ATOM 0 HA ALA A 17 -21.347 -4.605 -4.192 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -22.426 -6.631 -3.337 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -21.411 -6.990 -4.754 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -20.835 -7.398 -3.120 1.00 1.00 H new ATOM 209 N THR A 18 -19.900 -5.397 -1.343 1.00 1.00 N ATOM 210 CA THR A 18 -19.858 -5.081 0.075 1.00 1.00 C ATOM 211 C THR A 18 -18.898 -3.917 0.334 1.00 1.00 C ATOM 212 O THR A 18 -19.016 -3.224 1.343 1.00 1.00 O ATOM 213 CB THR A 18 -19.486 -6.356 0.833 1.00 1.00 C ATOM 214 OG1 THR A 18 -18.248 -6.757 0.253 1.00 1.00 O ATOM 215 CG2 THR A 18 -20.434 -7.517 0.528 1.00 1.00 C ATOM 0 H THR A 18 -19.241 -6.117 -1.639 1.00 1.00 H new ATOM 0 HA THR A 18 -20.831 -4.745 0.434 1.00 1.00 H new ATOM 0 HB THR A 18 -19.492 -6.155 1.904 1.00 1.00 H new ATOM 0 HG1 THR A 18 -17.933 -7.577 0.688 1.00 1.00 H new ATOM 0 HG21 THR A 18 -20.125 -8.397 1.092 1.00 1.00 H new ATOM 0 HG22 THR A 18 -21.450 -7.242 0.813 1.00 1.00 H new ATOM 0 HG23 THR A 18 -20.404 -7.740 -0.538 1.00 1.00 H new ATOM 223 N CYS A 19 -17.970 -3.740 -0.594 1.00 1.00 N ATOM 224 CA CYS A 19 -16.994 -2.670 -0.482 1.00 1.00 C ATOM 225 C CYS A 19 -16.062 -2.989 0.688 1.00 1.00 C ATOM 226 O CYS A 19 -15.527 -2.083 1.325 1.00 1.00 O ATOM 227 CB CYS A 19 -17.668 -1.305 -0.320 1.00 1.00 C ATOM 228 SG CYS A 19 -16.688 0.113 -0.935 1.00 1.00 S ATOM 0 H CYS A 19 -17.873 -4.320 -1.427 1.00 1.00 H new ATOM 0 HA CYS A 19 -16.412 -2.608 -1.401 1.00 1.00 H new ATOM 0 HB2 CYS A 19 -18.623 -1.323 -0.844 1.00 1.00 H new ATOM 0 HB3 CYS A 19 -17.887 -1.147 0.736 1.00 1.00 H new ATOM 233 N LYS A 20 -15.898 -4.280 0.936 1.00 1.00 N ATOM 234 CA LYS A 20 -15.293 -4.733 2.177 1.00 1.00 C ATOM 235 C LYS A 20 -14.392 -5.936 1.892 1.00 1.00 C ATOM 236 O LYS A 20 -14.585 -6.639 0.900 1.00 1.00 O ATOM 237 CB LYS A 20 -16.370 -5.006 3.229 1.00 1.00 C ATOM 238 CG LYS A 20 -15.867 -4.658 4.631 1.00 1.00 C ATOM 239 CD LYS A 20 -17.035 -4.427 5.592 1.00 1.00 C ATOM 240 CE LYS A 20 -17.546 -2.988 5.498 1.00 1.00 C ATOM 241 NZ LYS A 20 -16.507 -2.039 5.959 1.00 1.00 N ATOM 0 H LYS A 20 -16.174 -5.027 0.298 1.00 1.00 H new ATOM 0 HA LYS A 20 -14.659 -3.953 2.598 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -17.261 -4.421 3.003 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -16.661 -6.056 3.193 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -15.237 -5.465 5.006 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -15.246 -3.763 4.587 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -17.844 -5.120 5.360 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -16.718 -4.638 6.613 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -17.824 -2.761 4.469 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -18.445 -2.875 6.103 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -16.920 -1.089 6.051 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -16.140 -2.347 6.882 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -15.730 -2.013 5.269 1.00 1.00 H new ATOM 254 N LEU A 21 -13.428 -6.138 2.779 1.00 1.00 N ATOM 255 CA LEU A 21 -12.300 -7.001 2.474 1.00 1.00 C ATOM 256 C LEU A 21 -12.814 -8.390 2.094 1.00 1.00 C ATOM 257 O LEU A 21 -13.604 -8.985 2.827 1.00 1.00 O ATOM 258 CB LEU A 21 -11.304 -7.009 3.635 1.00 1.00 C ATOM 259 CG LEU A 21 -10.538 -5.706 3.872 1.00 1.00 C ATOM 260 CD1 LEU A 21 -9.876 -5.701 5.252 1.00 1.00 C ATOM 261 CD2 LEU A 21 -9.528 -5.453 2.751 1.00 1.00 C ATOM 0 H LEU A 21 -13.405 -5.719 3.709 1.00 1.00 H new ATOM 0 HA LEU A 21 -11.749 -6.620 1.614 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -11.843 -7.261 4.548 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -10.581 -7.806 3.461 1.00 1.00 H new ATOM 0 HG LEU A 21 -11.252 -4.882 3.855 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -9.338 -4.764 5.394 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -10.640 -5.802 6.023 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -9.177 -6.534 5.323 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -8.997 -4.521 2.943 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -8.814 -6.276 2.712 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -10.052 -5.382 1.798 1.00 1.00 H new ATOM 273 N ARG A 22 -12.346 -8.867 0.951 1.00 1.00 N ATOM 274 CA ARG A 22 -12.725 -10.189 0.480 1.00 1.00 C ATOM 275 C ARG A 22 -12.000 -11.268 1.288 1.00 1.00 C ATOM 276 O ARG A 22 -12.638 -12.088 1.946 1.00 1.00 O ATOM 277 CB ARG A 22 -12.391 -10.362 -1.003 1.00 1.00 C ATOM 278 CG ARG A 22 -13.649 -10.678 -1.815 1.00 1.00 C ATOM 279 CD ARG A 22 -13.558 -10.080 -3.221 1.00 1.00 C ATOM 280 NE ARG A 22 -12.371 -10.618 -3.923 1.00 1.00 N ATOM 281 CZ ARG A 22 -12.045 -10.315 -5.197 1.00 1.00 C ATOM 282 NH1 ARG A 22 -12.756 -9.399 -5.888 1.00 1.00 N ATOM 283 NH2 ARG A 22 -11.021 -10.930 -5.760 1.00 1.00 N ATOM 0 H ARG A 22 -11.707 -8.362 0.336 1.00 1.00 H new ATOM 0 HA ARG A 22 -13.802 -10.292 0.613 1.00 1.00 H new ATOM 0 HB2 ARG A 22 -11.927 -9.452 -1.384 1.00 1.00 H new ATOM 0 HB3 ARG A 22 -11.664 -11.165 -1.125 1.00 1.00 H new ATOM 0 HG2 ARG A 22 -13.781 -11.758 -1.883 1.00 1.00 H new ATOM 0 HG3 ARG A 22 -14.526 -10.281 -1.303 1.00 1.00 H new ATOM 0 HD2 ARG A 22 -14.461 -10.314 -3.784 1.00 1.00 H new ATOM 0 HD3 ARG A 22 -13.493 -8.994 -3.160 1.00 1.00 H new ATOM 0 HE ARG A 22 -11.762 -11.257 -3.412 1.00 1.00 H new ATOM 0 HH11 ARG A 22 -13.547 -8.929 -5.448 1.00 1.00 H new ATOM 0 HH12 ARG A 22 -12.502 -9.176 -6.851 1.00 1.00 H new ATOM 0 HH21 ARG A 22 -10.489 -11.623 -5.233 1.00 1.00 H new ATOM 0 HH22 ARG A 22 -10.762 -10.712 -6.722 1.00 1.00 H new ATOM 296 N PRO A 23 -10.643 -11.231 1.210 1.00 1.00 N ATOM 297 CA PRO A 23 -9.833 -12.310 1.749 1.00 1.00 C ATOM 298 C PRO A 23 -9.781 -12.245 3.277 1.00 1.00 C ATOM 299 O PRO A 23 -10.495 -11.455 3.893 1.00 1.00 O ATOM 300 CB PRO A 23 -8.469 -12.140 1.100 1.00 1.00 C ATOM 301 CG PRO A 23 -8.428 -10.710 0.585 1.00 1.00 C ATOM 302 CD PRO A 23 -9.848 -10.166 0.607 1.00 1.00 C ATOM 0 HA PRO A 23 -10.244 -13.295 1.529 1.00 1.00 H new ATOM 0 HB2 PRO A 23 -7.669 -12.319 1.819 1.00 1.00 H new ATOM 0 HB3 PRO A 23 -8.332 -12.852 0.286 1.00 1.00 H new ATOM 0 HG2 PRO A 23 -7.775 -10.098 1.208 1.00 1.00 H new ATOM 0 HG3 PRO A 23 -8.023 -10.680 -0.427 1.00 1.00 H new ATOM 0 HD2 PRO A 23 -9.911 -9.247 1.189 1.00 1.00 H new ATOM 0 HD3 PRO A 23 -10.198 -9.931 -0.398 1.00 1.00 H new ATOM 310 N GLY A 24 -8.928 -13.085 3.845 1.00 1.00 N ATOM 311 CA GLY A 24 -8.472 -12.882 5.208 1.00 1.00 C ATOM 312 C GLY A 24 -7.424 -11.770 5.277 1.00 1.00 C ATOM 313 O GLY A 24 -6.270 -12.019 5.623 1.00 1.00 O ATOM 0 H GLY A 24 -8.541 -13.909 3.384 1.00 1.00 H new ATOM 0 HA2 GLY A 24 -9.320 -12.627 5.844 1.00 1.00 H new ATOM 0 HA3 GLY A 24 -8.049 -13.809 5.596 1.00 1.00 H new ATOM 317 N ALA A 25 -7.862 -10.565 4.940 1.00 1.00 N ATOM 318 CA ALA A 25 -6.936 -9.467 4.719 1.00 1.00 C ATOM 319 C ALA A 25 -6.905 -8.575 5.963 1.00 1.00 C ATOM 320 O ALA A 25 -7.754 -8.701 6.844 1.00 1.00 O ATOM 321 CB ALA A 25 -7.346 -8.698 3.462 1.00 1.00 C ATOM 0 H ALA A 25 -8.846 -10.325 4.815 1.00 1.00 H new ATOM 0 HA ALA A 25 -5.926 -9.843 4.556 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -6.651 -7.875 3.296 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -7.326 -9.368 2.603 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -8.354 -8.303 3.590 1.00 1.00 H new ATOM 327 N GLN A 26 -5.917 -7.693 5.994 1.00 1.00 N ATOM 328 CA GLN A 26 -5.884 -6.641 6.996 1.00 1.00 C ATOM 329 C GLN A 26 -6.380 -5.324 6.398 1.00 1.00 C ATOM 330 O GLN A 26 -7.161 -4.608 7.025 1.00 1.00 O ATOM 331 CB GLN A 26 -4.478 -6.484 7.579 1.00 1.00 C ATOM 332 CG GLN A 26 -4.053 -7.745 8.333 1.00 1.00 C ATOM 333 CD GLN A 26 -2.589 -7.655 8.770 1.00 1.00 C ATOM 334 OE1 GLN A 26 -1.670 -7.755 7.975 1.00 1.00 O ATOM 335 NE2 GLN A 26 -2.426 -7.460 10.076 1.00 1.00 N ATOM 0 H GLN A 26 -5.133 -7.685 5.341 1.00 1.00 H new ATOM 0 HA GLN A 26 -6.551 -6.921 7.812 1.00 1.00 H new ATOM 0 HB2 GLN A 26 -3.769 -6.279 6.777 1.00 1.00 H new ATOM 0 HB3 GLN A 26 -4.453 -5.628 8.253 1.00 1.00 H new ATOM 0 HG2 GLN A 26 -4.689 -7.882 9.207 1.00 1.00 H new ATOM 0 HG3 GLN A 26 -4.193 -8.618 7.696 1.00 1.00 H new ATOM 0 HE21 GLN A 26 -3.240 -7.385 10.686 1.00 1.00 H new ATOM 0 HE22 GLN A 26 -1.487 -7.385 10.467 1.00 1.00 H new ATOM 344 N CYS A 27 -5.908 -5.042 5.192 1.00 1.00 N ATOM 345 CA CYS A 27 -6.132 -3.741 4.586 1.00 1.00 C ATOM 346 C CYS A 27 -6.289 -3.935 3.076 1.00 1.00 C ATOM 347 O CYS A 27 -5.978 -5.001 2.549 1.00 1.00 O ATOM 348 CB CYS A 27 -5.008 -2.759 4.922 1.00 1.00 C ATOM 349 SG CYS A 27 -3.325 -3.350 4.513 1.00 1.00 S ATOM 0 H CYS A 27 -5.371 -5.693 4.619 1.00 1.00 H new ATOM 0 HA CYS A 27 -7.043 -3.300 4.991 1.00 1.00 H new ATOM 0 HB2 CYS A 27 -5.189 -1.825 4.390 1.00 1.00 H new ATOM 0 HB3 CYS A 27 -5.049 -2.532 5.987 1.00 1.00 H new ATOM 354 N GLY A 28 -6.771 -2.887 2.424 1.00 1.00 N ATOM 355 CA GLY A 28 -6.800 -2.859 0.972 1.00 1.00 C ATOM 356 C GLY A 28 -6.041 -1.644 0.433 1.00 1.00 C ATOM 357 O GLY A 28 -5.854 -1.511 -0.776 1.00 1.00 O ATOM 0 H GLY A 28 -7.144 -2.052 2.875 1.00 1.00 H new ATOM 0 HA2 GLY A 28 -6.357 -3.774 0.578 1.00 1.00 H new ATOM 0 HA3 GLY A 28 -7.833 -2.830 0.626 1.00 1.00 H new ATOM 361 N GLU A 29 -5.626 -0.788 1.354 1.00 1.00 N ATOM 362 CA GLU A 29 -5.241 0.566 0.999 1.00 1.00 C ATOM 363 C GLU A 29 -4.057 1.024 1.853 1.00 1.00 C ATOM 364 O GLU A 29 -3.858 0.528 2.961 1.00 1.00 O ATOM 365 CB GLU A 29 -6.422 1.529 1.140 1.00 1.00 C ATOM 366 CG GLU A 29 -7.398 1.373 -0.027 1.00 1.00 C ATOM 367 CD GLU A 29 -6.813 1.963 -1.312 1.00 1.00 C ATOM 368 OE1 GLU A 29 -6.758 3.251 -1.346 1.00 1.00 O ATOM 369 OE2 GLU A 29 -6.436 1.211 -2.224 1.00 1.00 O ATOM 0 H GLU A 29 -5.548 -1.007 2.347 1.00 1.00 H new ATOM 0 HA GLU A 29 -4.934 0.571 -0.047 1.00 1.00 H new ATOM 0 HB2 GLU A 29 -6.940 1.340 2.080 1.00 1.00 H new ATOM 0 HB3 GLU A 29 -6.057 2.555 1.179 1.00 1.00 H new ATOM 0 HG2 GLU A 29 -7.625 0.318 -0.177 1.00 1.00 H new ATOM 0 HG3 GLU A 29 -8.338 1.871 0.211 1.00 1.00 H new ATOM 376 N GLY A 30 -3.301 1.964 1.307 1.00 1.00 N ATOM 377 CA GLY A 30 -2.128 2.476 1.995 1.00 1.00 C ATOM 378 C GLY A 30 -0.842 1.986 1.328 1.00 1.00 C ATOM 379 O GLY A 30 -0.814 0.901 0.749 1.00 1.00 O ATOM 0 H GLY A 30 -3.478 2.385 0.395 1.00 1.00 H new ATOM 0 HA2 GLY A 30 -2.149 3.566 1.995 1.00 1.00 H new ATOM 0 HA3 GLY A 30 -2.145 2.157 3.037 1.00 1.00 H new ATOM 383 N LEU A 31 0.192 2.809 1.430 1.00 1.00 N ATOM 384 CA LEU A 31 1.447 2.521 0.758 1.00 1.00 C ATOM 385 C LEU A 31 2.005 1.194 1.275 1.00 1.00 C ATOM 386 O LEU A 31 2.610 0.434 0.519 1.00 1.00 O ATOM 387 CB LEU A 31 2.416 3.696 0.906 1.00 1.00 C ATOM 388 CG LEU A 31 2.313 4.790 -0.158 1.00 1.00 C ATOM 389 CD1 LEU A 31 2.872 4.307 -1.497 1.00 1.00 C ATOM 390 CD2 LEU A 31 0.874 5.295 -0.287 1.00 1.00 C ATOM 0 H LEU A 31 0.186 3.675 1.968 1.00 1.00 H new ATOM 0 HA LEU A 31 1.287 2.403 -0.314 1.00 1.00 H new ATOM 0 HB2 LEU A 31 2.256 4.152 1.883 1.00 1.00 H new ATOM 0 HB3 LEU A 31 3.433 3.305 0.899 1.00 1.00 H new ATOM 0 HG LEU A 31 2.924 5.635 0.160 1.00 1.00 H new ATOM 0 HD11 LEU A 31 2.787 5.104 -2.236 1.00 1.00 H new ATOM 0 HD12 LEU A 31 3.921 4.035 -1.377 1.00 1.00 H new ATOM 0 HD13 LEU A 31 2.308 3.438 -1.834 1.00 1.00 H new ATOM 0 HD21 LEU A 31 0.828 6.072 -1.050 1.00 1.00 H new ATOM 0 HD22 LEU A 31 0.222 4.469 -0.571 1.00 1.00 H new ATOM 0 HD23 LEU A 31 0.545 5.704 0.668 1.00 1.00 H new ATOM 402 N CYS A 32 1.783 0.955 2.558 1.00 1.00 N ATOM 403 CA CYS A 32 2.449 -0.140 3.242 1.00 1.00 C ATOM 404 C CYS A 32 1.477 -1.320 3.321 1.00 1.00 C ATOM 405 O CYS A 32 1.674 -2.239 4.113 1.00 1.00 O ATOM 406 CB CYS A 32 2.951 0.279 4.625 1.00 1.00 C ATOM 407 SG CYS A 32 4.523 1.215 4.620 1.00 1.00 S ATOM 0 H CYS A 32 1.151 1.501 3.143 1.00 1.00 H new ATOM 0 HA CYS A 32 3.335 -0.437 2.681 1.00 1.00 H new ATOM 0 HB2 CYS A 32 2.184 0.887 5.106 1.00 1.00 H new ATOM 0 HB3 CYS A 32 3.079 -0.615 5.236 1.00 1.00 H new ATOM 412 N CYS A 33 0.448 -1.254 2.489 1.00 1.00 N ATOM 413 CA CYS A 33 -0.497 -2.352 2.378 1.00 1.00 C ATOM 414 C CYS A 33 -0.108 -3.200 1.166 1.00 1.00 C ATOM 415 O CYS A 33 -0.359 -2.813 0.026 1.00 1.00 O ATOM 416 CB CYS A 33 -1.939 -1.850 2.286 1.00 1.00 C ATOM 417 SG CYS A 33 -3.216 -3.145 2.483 1.00 1.00 S ATOM 0 H CYS A 33 0.248 -0.457 1.885 1.00 1.00 H new ATOM 0 HA CYS A 33 -0.453 -2.966 3.278 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -2.093 -1.088 3.050 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -2.079 -1.365 1.320 1.00 1.00 H new ATOM 422 N GLU A 34 0.499 -4.343 1.453 1.00 1.00 N ATOM 423 CA GLU A 34 0.902 -5.261 0.402 1.00 1.00 C ATOM 424 C GLU A 34 0.292 -6.643 0.639 1.00 1.00 C ATOM 425 O GLU A 34 0.267 -7.129 1.768 1.00 1.00 O ATOM 426 CB GLU A 34 2.427 -5.344 0.304 1.00 1.00 C ATOM 427 CG GLU A 34 3.024 -4.001 -0.120 1.00 1.00 C ATOM 428 CD GLU A 34 4.549 -4.086 -0.223 1.00 1.00 C ATOM 429 OE1 GLU A 34 4.991 -4.700 -1.268 1.00 1.00 O ATOM 430 OE2 GLU A 34 5.259 -3.586 0.661 1.00 1.00 O ATOM 0 H GLU A 34 0.721 -4.654 2.399 1.00 1.00 H new ATOM 0 HA GLU A 34 0.528 -4.881 -0.549 1.00 1.00 H new ATOM 0 HB2 GLU A 34 2.841 -5.642 1.267 1.00 1.00 H new ATOM 0 HB3 GLU A 34 2.707 -6.114 -0.415 1.00 1.00 H new ATOM 0 HG2 GLU A 34 2.607 -3.701 -1.082 1.00 1.00 H new ATOM 0 HG3 GLU A 34 2.747 -3.232 0.601 1.00 1.00 H new ATOM 437 N GLN A 35 -0.186 -7.237 -0.444 1.00 1.00 N ATOM 438 CA GLN A 35 -0.931 -8.480 -0.349 1.00 1.00 C ATOM 439 C GLN A 35 -2.168 -8.293 0.532 1.00 1.00 C ATOM 440 O GLN A 35 -2.599 -9.224 1.211 1.00 1.00 O ATOM 441 CB GLN A 35 -0.047 -9.610 0.182 1.00 1.00 C ATOM 442 CG GLN A 35 -0.561 -10.975 -0.285 1.00 1.00 C ATOM 443 CD GLN A 35 0.279 -12.108 0.307 1.00 1.00 C ATOM 444 OE1 GLN A 35 1.490 -12.020 0.429 1.00 1.00 O ATOM 445 NE2 GLN A 35 -0.429 -13.176 0.666 1.00 1.00 N ATOM 0 H GLN A 35 -0.072 -6.880 -1.393 1.00 1.00 H new ATOM 0 HA GLN A 35 -1.261 -8.759 -1.350 1.00 1.00 H new ATOM 0 HB2 GLN A 35 0.978 -9.467 -0.161 1.00 1.00 H new ATOM 0 HB3 GLN A 35 -0.026 -9.579 1.271 1.00 1.00 H new ATOM 0 HG2 GLN A 35 -1.603 -11.096 0.012 1.00 1.00 H new ATOM 0 HG3 GLN A 35 -0.532 -11.026 -1.373 1.00 1.00 H new ATOM 0 HE21 GLN A 35 -1.441 -13.184 0.536 1.00 1.00 H new ATOM 0 HE22 GLN A 35 0.040 -13.986 1.071 1.00 1.00 H new ATOM 454 N CYS A 36 -2.703 -7.081 0.495 1.00 1.00 N ATOM 455 CA CYS A 36 -3.903 -6.769 1.252 1.00 1.00 C ATOM 456 C CYS A 36 -3.587 -6.926 2.740 1.00 1.00 C ATOM 457 O CYS A 36 -4.483 -7.174 3.546 1.00 1.00 O ATOM 458 CB CYS A 36 -5.085 -7.642 0.824 1.00 1.00 C ATOM 459 SG CYS A 36 -5.322 -7.777 -0.986 1.00 1.00 S ATOM 0 H CYS A 36 -2.327 -6.303 -0.048 1.00 1.00 H new ATOM 0 HA CYS A 36 -4.205 -5.741 1.052 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -4.947 -8.642 1.234 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -5.996 -7.239 1.267 1.00 1.00 H new ATOM 464 N LYS A 37 -2.309 -6.778 3.061 1.00 1.00 N ATOM 465 CA LYS A 37 -1.853 -6.970 4.426 1.00 1.00 C ATOM 466 C LYS A 37 -0.797 -5.914 4.759 1.00 1.00 C ATOM 467 O LYS A 37 -0.280 -5.244 3.866 1.00 1.00 O ATOM 468 CB LYS A 37 -1.373 -8.408 4.634 1.00 1.00 C ATOM 469 CG LYS A 37 -2.555 -9.374 4.714 1.00 1.00 C ATOM 470 CD LYS A 37 -2.079 -10.803 4.981 1.00 1.00 C ATOM 471 CE LYS A 37 -1.541 -11.451 3.703 1.00 1.00 C ATOM 472 NZ LYS A 37 -1.184 -12.866 3.948 1.00 1.00 N ATOM 0 H LYS A 37 -1.576 -6.527 2.398 1.00 1.00 H new ATOM 0 HA LYS A 37 -2.676 -6.830 5.126 1.00 1.00 H new ATOM 0 HB2 LYS A 37 -0.716 -8.698 3.814 1.00 1.00 H new ATOM 0 HB3 LYS A 37 -0.785 -8.470 5.550 1.00 1.00 H new ATOM 0 HG2 LYS A 37 -3.234 -9.059 5.507 1.00 1.00 H new ATOM 0 HG3 LYS A 37 -3.118 -9.343 3.781 1.00 1.00 H new ATOM 0 HD2 LYS A 37 -1.300 -10.794 5.744 1.00 1.00 H new ATOM 0 HD3 LYS A 37 -2.904 -11.397 5.375 1.00 1.00 H new ATOM 0 HE2 LYS A 37 -2.291 -11.391 2.914 1.00 1.00 H new ATOM 0 HE3 LYS A 37 -0.665 -10.905 3.352 1.00 1.00 H new ATOM 0 HZ1 LYS A 37 -0.514 -13.186 3.220 1.00 1.00 H new ATOM 0 HZ2 LYS A 37 -0.745 -12.956 4.887 1.00 1.00 H new ATOM 0 HZ3 LYS A 37 -2.042 -13.452 3.910 1.00 1.00 H new ATOM 485 N PHE A 38 -0.508 -5.799 6.047 1.00 1.00 N ATOM 486 CA PHE A 38 0.494 -4.852 6.506 1.00 1.00 C ATOM 487 C PHE A 38 1.902 -5.321 6.137 1.00 1.00 C ATOM 488 O PHE A 38 2.303 -6.431 6.485 1.00 1.00 O ATOM 489 CB PHE A 38 0.377 -4.781 8.030 1.00 1.00 C ATOM 490 CG PHE A 38 -0.730 -3.848 8.528 1.00 1.00 C ATOM 491 CD1 PHE A 38 -2.009 -4.027 8.105 1.00 1.00 C ATOM 492 CD2 PHE A 38 -0.432 -2.841 9.392 1.00 1.00 C ATOM 493 CE1 PHE A 38 -3.036 -3.161 8.565 1.00 1.00 C ATOM 494 CE2 PHE A 38 -1.460 -1.975 9.852 1.00 1.00 C ATOM 495 CZ PHE A 38 -2.739 -2.154 9.429 1.00 1.00 C ATOM 0 H PHE A 38 -0.950 -6.345 6.786 1.00 1.00 H new ATOM 0 HA PHE A 38 0.329 -3.881 6.039 1.00 1.00 H new ATOM 0 HB2 PHE A 38 0.194 -5.783 8.417 1.00 1.00 H new ATOM 0 HB3 PHE A 38 1.330 -4.449 8.442 1.00 1.00 H new ATOM 0 HD1 PHE A 38 -2.244 -4.828 7.419 1.00 1.00 H new ATOM 0 HD2 PHE A 38 0.585 -2.700 9.728 1.00 1.00 H new ATOM 0 HE1 PHE A 38 -4.053 -3.302 8.229 1.00 1.00 H new ATOM 0 HE2 PHE A 38 -1.225 -1.174 10.538 1.00 1.00 H new ATOM 0 HZ PHE A 38 -3.520 -1.496 9.779 1.00 1.00 H new ATOM 505 N SER A 39 2.616 -4.452 5.435 1.00 1.00 N ATOM 506 CA SER A 39 3.866 -4.844 4.807 1.00 1.00 C ATOM 507 C SER A 39 4.950 -5.031 5.872 1.00 1.00 C ATOM 508 O SER A 39 4.695 -4.851 7.061 1.00 1.00 O ATOM 509 CB SER A 39 4.311 -3.810 3.772 1.00 1.00 C ATOM 510 OG SER A 39 5.642 -4.046 3.319 1.00 1.00 O ATOM 0 H SER A 39 2.352 -3.478 5.288 1.00 1.00 H new ATOM 0 HA SER A 39 3.707 -5.790 4.289 1.00 1.00 H new ATOM 0 HB2 SER A 39 3.629 -3.832 2.922 1.00 1.00 H new ATOM 0 HB3 SER A 39 4.247 -2.812 4.206 1.00 1.00 H new ATOM 0 HG SER A 39 5.677 -3.952 2.344 1.00 1.00 H new ATOM 516 N ARG A 40 6.138 -5.389 5.404 1.00 1.00 N ATOM 517 CA ARG A 40 7.190 -5.838 6.301 1.00 1.00 C ATOM 518 C ARG A 40 7.962 -4.639 6.855 1.00 1.00 C ATOM 519 O ARG A 40 8.226 -3.679 6.133 1.00 1.00 O ATOM 520 CB ARG A 40 8.162 -6.775 5.582 1.00 1.00 C ATOM 521 CG ARG A 40 9.129 -7.427 6.573 1.00 1.00 C ATOM 522 CD ARG A 40 10.117 -8.345 5.851 1.00 1.00 C ATOM 523 NE ARG A 40 10.879 -7.577 4.842 1.00 1.00 N ATOM 524 CZ ARG A 40 11.837 -6.675 5.143 1.00 1.00 C ATOM 525 NH1 ARG A 40 12.252 -6.516 6.418 1.00 1.00 N ATOM 526 NH2 ARG A 40 12.362 -5.949 4.172 1.00 1.00 N ATOM 0 H ARG A 40 6.395 -5.377 4.417 1.00 1.00 H new ATOM 0 HA ARG A 40 6.719 -6.381 7.121 1.00 1.00 H new ATOM 0 HB2 ARG A 40 7.604 -7.547 5.052 1.00 1.00 H new ATOM 0 HB3 ARG A 40 8.724 -6.217 4.833 1.00 1.00 H new ATOM 0 HG2 ARG A 40 9.674 -6.655 7.116 1.00 1.00 H new ATOM 0 HG3 ARG A 40 8.568 -8.000 7.311 1.00 1.00 H new ATOM 0 HD2 ARG A 40 10.801 -8.794 6.571 1.00 1.00 H new ATOM 0 HD3 ARG A 40 9.581 -9.162 5.369 1.00 1.00 H new ATOM 0 HE ARG A 40 10.667 -7.739 3.857 1.00 1.00 H new ATOM 0 HH11 ARG A 40 11.841 -7.080 7.162 1.00 1.00 H new ATOM 0 HH12 ARG A 40 12.976 -5.832 6.637 1.00 1.00 H new ATOM 0 HH21 ARG A 40 12.042 -6.074 3.212 1.00 1.00 H new ATOM 0 HH22 ARG A 40 13.087 -5.263 4.383 1.00 1.00 H new ATOM 539 N ALA A 41 8.303 -4.734 8.131 1.00 1.00 N ATOM 540 CA ALA A 41 9.061 -3.681 8.784 1.00 1.00 C ATOM 541 C ALA A 41 10.392 -3.488 8.053 1.00 1.00 C ATOM 542 O ALA A 41 11.243 -4.376 8.061 1.00 1.00 O ATOM 543 CB ALA A 41 9.254 -4.031 10.262 1.00 1.00 C ATOM 0 H ALA A 41 8.068 -5.525 8.731 1.00 1.00 H new ATOM 0 HA ALA A 41 8.520 -2.736 8.740 1.00 1.00 H new ATOM 0 HB1 ALA A 41 9.823 -3.241 10.752 1.00 1.00 H new ATOM 0 HB2 ALA A 41 8.281 -4.129 10.743 1.00 1.00 H new ATOM 0 HB3 ALA A 41 9.796 -4.973 10.345 1.00 1.00 H new ATOM 549 N GLY A 42 10.528 -2.323 7.438 1.00 1.00 N ATOM 550 CA GLY A 42 11.779 -1.959 6.794 1.00 1.00 C ATOM 551 C GLY A 42 11.647 -2.015 5.270 1.00 1.00 C ATOM 552 O GLY A 42 12.566 -1.627 4.550 1.00 1.00 O ATOM 0 H GLY A 42 9.793 -1.619 7.372 1.00 1.00 H new ATOM 0 HA2 GLY A 42 12.072 -0.955 7.101 1.00 1.00 H new ATOM 0 HA3 GLY A 42 12.570 -2.635 7.119 1.00 1.00 H new ATOM 556 N LYS A 43 10.498 -2.500 4.825 1.00 1.00 N ATOM 557 CA LYS A 43 10.206 -2.546 3.401 1.00 1.00 C ATOM 558 C LYS A 43 10.060 -1.120 2.868 1.00 1.00 C ATOM 559 O LYS A 43 9.436 -0.275 3.508 1.00 1.00 O ATOM 560 CB LYS A 43 8.988 -3.433 3.133 1.00 1.00 C ATOM 561 CG LYS A 43 8.942 -3.870 1.668 1.00 1.00 C ATOM 562 CD LYS A 43 9.750 -5.152 1.453 1.00 1.00 C ATOM 563 CE LYS A 43 8.881 -6.391 1.675 1.00 1.00 C ATOM 564 NZ LYS A 43 9.728 -7.592 1.858 1.00 1.00 N ATOM 0 H LYS A 43 9.758 -2.865 5.424 1.00 1.00 H new ATOM 0 HA LYS A 43 11.031 -3.005 2.857 1.00 1.00 H new ATOM 0 HB2 LYS A 43 9.024 -4.311 3.778 1.00 1.00 H new ATOM 0 HB3 LYS A 43 8.076 -2.891 3.384 1.00 1.00 H new ATOM 0 HG2 LYS A 43 7.908 -4.033 1.366 1.00 1.00 H new ATOM 0 HG3 LYS A 43 9.338 -3.076 1.035 1.00 1.00 H new ATOM 0 HD2 LYS A 43 10.156 -5.165 0.442 1.00 1.00 H new ATOM 0 HD3 LYS A 43 10.598 -5.171 2.137 1.00 1.00 H new ATOM 0 HE2 LYS A 43 8.249 -6.247 2.552 1.00 1.00 H new ATOM 0 HE3 LYS A 43 8.216 -6.534 0.823 1.00 1.00 H new ATOM 0 HZ1 LYS A 43 9.783 -8.118 0.962 1.00 1.00 H new ATOM 0 HZ2 LYS A 43 10.684 -7.302 2.148 1.00 1.00 H new ATOM 0 HZ3 LYS A 43 9.313 -8.201 2.592 1.00 1.00 H new ATOM 577 N ILE A 44 10.644 -0.896 1.701 1.00 1.00 N ATOM 578 CA ILE A 44 10.603 0.418 1.083 1.00 1.00 C ATOM 579 C ILE A 44 9.173 0.719 0.629 1.00 1.00 C ATOM 580 O ILE A 44 8.603 -0.024 -0.169 1.00 1.00 O ATOM 581 CB ILE A 44 11.638 0.516 -0.039 1.00 1.00 C ATOM 582 CG1 ILE A 44 13.031 0.130 0.465 1.00 1.00 C ATOM 583 CG2 ILE A 44 11.625 1.906 -0.679 1.00 1.00 C ATOM 584 CD1 ILE A 44 13.345 0.821 1.793 1.00 1.00 C ATOM 0 H ILE A 44 11.149 -1.603 1.166 1.00 1.00 H new ATOM 0 HA ILE A 44 10.877 1.187 1.805 1.00 1.00 H new ATOM 0 HB ILE A 44 11.367 -0.198 -0.816 1.00 1.00 H new ATOM 0 HG12 ILE A 44 13.089 -0.951 0.591 1.00 1.00 H new ATOM 0 HG13 ILE A 44 13.780 0.405 -0.278 1.00 1.00 H new ATOM 0 HG21 ILE A 44 12.370 1.948 -1.473 1.00 1.00 H new ATOM 0 HG22 ILE A 44 10.638 2.105 -1.097 1.00 1.00 H new ATOM 0 HG23 ILE A 44 11.857 2.657 0.076 1.00 1.00 H new ATOM 0 HD11 ILE A 44 14.340 0.529 2.128 1.00 1.00 H new ATOM 0 HD12 ILE A 44 13.310 1.902 1.658 1.00 1.00 H new ATOM 0 HD13 ILE A 44 12.609 0.525 2.540 1.00 1.00 H new ATOM 596 N CYS A 45 8.636 1.810 1.155 1.00 1.00 N ATOM 597 CA CYS A 45 7.280 2.212 0.822 1.00 1.00 C ATOM 598 C CYS A 45 7.343 3.167 -0.372 1.00 1.00 C ATOM 599 O CYS A 45 6.475 3.135 -1.243 1.00 1.00 O ATOM 600 CB CYS A 45 6.567 2.843 2.019 1.00 1.00 C ATOM 601 SG CYS A 45 7.154 4.516 2.469 1.00 1.00 S ATOM 0 H CYS A 45 9.116 2.428 1.810 1.00 1.00 H new ATOM 0 HA CYS A 45 6.693 1.334 0.554 1.00 1.00 H new ATOM 0 HB2 CYS A 45 5.500 2.894 1.803 1.00 1.00 H new ATOM 0 HB3 CYS A 45 6.686 2.187 2.882 1.00 1.00 H new ATOM 606 N ARG A 46 8.378 3.993 -0.375 1.00 1.00 N ATOM 607 CA ARG A 46 8.447 5.103 -1.310 1.00 1.00 C ATOM 608 C ARG A 46 9.894 5.340 -1.748 1.00 1.00 C ATOM 609 O ARG A 46 10.815 5.236 -0.940 1.00 1.00 O ATOM 610 CB ARG A 46 7.895 6.385 -0.683 1.00 1.00 C ATOM 611 CG ARG A 46 7.439 7.371 -1.762 1.00 1.00 C ATOM 612 CD ARG A 46 6.721 8.571 -1.139 1.00 1.00 C ATOM 613 NE ARG A 46 5.465 8.130 -0.493 1.00 1.00 N ATOM 614 CZ ARG A 46 5.267 8.108 0.842 1.00 1.00 C ATOM 615 NH1 ARG A 46 6.317 8.157 1.691 1.00 1.00 N ATOM 616 NH2 ARG A 46 4.034 8.038 1.306 1.00 1.00 N ATOM 0 H ARG A 46 9.176 3.916 0.255 1.00 1.00 H new ATOM 0 HA ARG A 46 7.839 4.844 -2.177 1.00 1.00 H new ATOM 0 HB2 ARG A 46 7.057 6.143 -0.029 1.00 1.00 H new ATOM 0 HB3 ARG A 46 8.661 6.849 -0.061 1.00 1.00 H new ATOM 0 HG2 ARG A 46 8.301 7.715 -2.334 1.00 1.00 H new ATOM 0 HG3 ARG A 46 6.773 6.867 -2.462 1.00 1.00 H new ATOM 0 HD2 ARG A 46 7.368 9.051 -0.405 1.00 1.00 H new ATOM 0 HD3 ARG A 46 6.503 9.314 -1.907 1.00 1.00 H new ATOM 0 HE ARG A 46 4.700 7.823 -1.095 1.00 1.00 H new ATOM 0 HH11 ARG A 46 7.267 8.211 1.324 1.00 1.00 H new ATOM 0 HH12 ARG A 46 6.159 8.140 2.699 1.00 1.00 H new ATOM 0 HH21 ARG A 46 3.247 8.001 0.658 1.00 1.00 H new ATOM 0 HH22 ARG A 46 3.868 8.020 2.312 1.00 1.00 H new ATOM 629 N ILE A 47 10.048 5.654 -3.026 1.00 1.00 N ATOM 630 CA ILE A 47 11.367 5.899 -3.582 1.00 1.00 C ATOM 631 C ILE A 47 11.759 7.356 -3.332 1.00 1.00 C ATOM 632 O ILE A 47 10.956 8.264 -3.545 1.00 1.00 O ATOM 633 CB ILE A 47 11.410 5.496 -5.057 1.00 1.00 C ATOM 634 CG1 ILE A 47 10.813 4.102 -5.262 1.00 1.00 C ATOM 635 CG2 ILE A 47 12.832 5.597 -5.612 1.00 1.00 C ATOM 636 CD1 ILE A 47 11.455 3.085 -4.316 1.00 1.00 C ATOM 0 H ILE A 47 9.281 5.744 -3.692 1.00 1.00 H new ATOM 0 HA ILE A 47 12.111 5.278 -3.083 1.00 1.00 H new ATOM 0 HB ILE A 47 10.794 6.197 -5.620 1.00 1.00 H new ATOM 0 HG12 ILE A 47 9.737 4.135 -5.090 1.00 1.00 H new ATOM 0 HG13 ILE A 47 10.962 3.787 -6.295 1.00 1.00 H new ATOM 0 HG21 ILE A 47 12.834 5.305 -6.662 1.00 1.00 H new ATOM 0 HG22 ILE A 47 13.186 6.624 -5.520 1.00 1.00 H new ATOM 0 HG23 ILE A 47 13.490 4.934 -5.050 1.00 1.00 H new ATOM 0 HD11 ILE A 47 11.012 2.103 -4.483 1.00 1.00 H new ATOM 0 HD12 ILE A 47 12.527 3.037 -4.507 1.00 1.00 H new ATOM 0 HD13 ILE A 47 11.283 3.390 -3.284 1.00 1.00 H new ATOM 648 N PRO A 48 13.025 7.541 -2.872 1.00 1.00 N ATOM 649 CA PRO A 48 13.557 8.876 -2.657 1.00 1.00 C ATOM 650 C PRO A 48 13.906 9.547 -3.988 1.00 1.00 C ATOM 651 O PRO A 48 13.857 8.912 -5.039 1.00 1.00 O ATOM 652 CB PRO A 48 14.765 8.678 -1.757 1.00 1.00 C ATOM 653 CG PRO A 48 15.140 7.210 -1.878 1.00 1.00 C ATOM 654 CD PRO A 48 13.981 6.486 -2.544 1.00 1.00 C ATOM 0 HA PRO A 48 12.836 9.547 -2.190 1.00 1.00 H new ATOM 0 HB2 PRO A 48 15.591 9.319 -2.066 1.00 1.00 H new ATOM 0 HB3 PRO A 48 14.529 8.937 -0.725 1.00 1.00 H new ATOM 0 HG2 PRO A 48 16.050 7.096 -2.467 1.00 1.00 H new ATOM 0 HG3 PRO A 48 15.341 6.785 -0.895 1.00 1.00 H new ATOM 0 HD2 PRO A 48 14.307 5.955 -3.438 1.00 1.00 H new ATOM 0 HD3 PRO A 48 13.540 5.746 -1.876 1.00 1.00 H new ATOM 662 N ARG A 49 14.252 10.823 -3.896 1.00 1.00 N ATOM 663 CA ARG A 49 14.956 11.486 -4.981 1.00 1.00 C ATOM 664 C ARG A 49 15.942 12.515 -4.423 1.00 1.00 C ATOM 665 O ARG A 49 15.793 12.972 -3.291 1.00 1.00 O ATOM 666 CB ARG A 49 13.978 12.187 -5.925 1.00 1.00 C ATOM 667 CG ARG A 49 13.144 13.230 -5.176 1.00 1.00 C ATOM 668 CD ARG A 49 12.121 13.884 -6.106 1.00 1.00 C ATOM 669 NE ARG A 49 11.333 14.893 -5.362 1.00 1.00 N ATOM 670 CZ ARG A 49 10.338 15.627 -5.903 1.00 1.00 C ATOM 671 NH1 ARG A 49 10.003 15.473 -7.202 1.00 1.00 N ATOM 672 NH2 ARG A 49 9.699 16.497 -5.145 1.00 1.00 N ATOM 0 H ARG A 49 14.058 11.415 -3.088 1.00 1.00 H new ATOM 0 HA ARG A 49 15.498 10.723 -5.540 1.00 1.00 H new ATOM 0 HB2 ARG A 49 14.529 12.669 -6.733 1.00 1.00 H new ATOM 0 HB3 ARG A 49 13.319 11.450 -6.384 1.00 1.00 H new ATOM 0 HG2 ARG A 49 12.630 12.757 -4.339 1.00 1.00 H new ATOM 0 HG3 ARG A 49 13.800 13.993 -4.757 1.00 1.00 H new ATOM 0 HD2 ARG A 49 12.630 14.356 -6.946 1.00 1.00 H new ATOM 0 HD3 ARG A 49 11.457 13.126 -6.521 1.00 1.00 H new ATOM 0 HE ARG A 49 11.556 15.043 -4.378 1.00 1.00 H new ATOM 0 HH11 ARG A 49 10.503 14.798 -7.781 1.00 1.00 H new ATOM 0 HH12 ARG A 49 9.250 16.031 -7.604 1.00 1.00 H new ATOM 0 HH21 ARG A 49 9.959 16.607 -4.165 1.00 1.00 H new ATOM 0 HH22 ARG A 49 8.945 17.059 -5.539 1.00 1.00 H new ATOM 685 N GLY A 50 16.927 12.848 -5.244 1.00 1.00 N ATOM 686 CA GLY A 50 17.972 13.767 -4.825 1.00 1.00 C ATOM 687 C GLY A 50 18.974 13.072 -3.901 1.00 1.00 C ATOM 688 O GLY A 50 19.798 12.280 -4.357 1.00 1.00 O ATOM 0 H GLY A 50 17.024 12.498 -6.197 1.00 1.00 H new ATOM 0 HA2 GLY A 50 18.490 14.158 -5.701 1.00 1.00 H new ATOM 0 HA3 GLY A 50 17.527 14.619 -4.310 1.00 1.00 H new ATOM 692 N ASP A 51 18.871 13.392 -2.620 1.00 1.00 N ATOM 693 CA ASP A 51 19.674 12.719 -1.613 1.00 1.00 C ATOM 694 C ASP A 51 18.804 12.420 -0.390 1.00 1.00 C ATOM 695 O ASP A 51 19.310 12.322 0.727 1.00 1.00 O ATOM 696 CB ASP A 51 20.840 13.599 -1.160 1.00 1.00 C ATOM 697 CG ASP A 51 21.891 12.891 -0.303 1.00 1.00 C ATOM 698 OD1 ASP A 51 22.297 11.757 -0.599 1.00 1.00 O ATOM 699 OD2 ASP A 51 22.301 13.559 0.721 1.00 1.00 O ATOM 0 H ASP A 51 18.243 14.109 -2.256 1.00 1.00 H new ATOM 0 HA ASP A 51 20.065 11.801 -2.051 1.00 1.00 H new ATOM 0 HB2 ASP A 51 21.330 14.009 -2.043 1.00 1.00 H new ATOM 0 HB3 ASP A 51 20.441 14.442 -0.596 1.00 1.00 H new ATOM 704 N MET A 52 17.512 12.282 -0.643 1.00 1.00 N ATOM 705 CA MET A 52 16.573 11.958 0.418 1.00 1.00 C ATOM 706 C MET A 52 16.698 10.491 0.833 1.00 1.00 C ATOM 707 O MET A 52 17.148 9.657 0.050 1.00 1.00 O ATOM 708 CB MET A 52 15.146 12.233 -0.062 1.00 1.00 C ATOM 709 CG MET A 52 14.727 13.670 0.257 1.00 1.00 C ATOM 710 SD MET A 52 15.637 14.812 -0.770 1.00 1.00 S ATOM 711 CE MET A 52 16.662 15.591 0.466 1.00 1.00 C ATOM 0 H MET A 52 17.092 12.388 -1.567 1.00 1.00 H new ATOM 0 HA MET A 52 16.802 12.581 1.283 1.00 1.00 H new ATOM 0 HB2 MET A 52 15.081 12.061 -1.136 1.00 1.00 H new ATOM 0 HB3 MET A 52 14.457 11.535 0.415 1.00 1.00 H new ATOM 0 HG2 MET A 52 13.657 13.791 0.090 1.00 1.00 H new ATOM 0 HG3 MET A 52 14.912 13.887 1.309 1.00 1.00 H new ATOM 0 HE1 MET A 52 17.286 16.351 -0.005 1.00 1.00 H new ATOM 0 HE2 MET A 52 16.030 16.058 1.221 1.00 1.00 H new ATOM 0 HE3 MET A 52 17.297 14.841 0.937 1.00 1.00 H new ATOM 721 N PRO A 53 16.282 10.213 2.098 1.00 1.00 N ATOM 722 CA PRO A 53 16.240 8.847 2.590 1.00 1.00 C ATOM 723 C PRO A 53 15.054 8.086 1.995 1.00 1.00 C ATOM 724 O PRO A 53 14.003 8.671 1.736 1.00 1.00 O ATOM 725 CB PRO A 53 16.165 8.975 4.102 1.00 1.00 C ATOM 726 CG PRO A 53 15.700 10.397 4.378 1.00 1.00 C ATOM 727 CD PRO A 53 15.840 11.191 3.090 1.00 1.00 C ATOM 0 HA PRO A 53 17.115 8.267 2.296 1.00 1.00 H new ATOM 0 HB2 PRO A 53 15.469 8.248 4.521 1.00 1.00 H new ATOM 0 HB3 PRO A 53 17.137 8.786 4.559 1.00 1.00 H new ATOM 0 HG2 PRO A 53 14.664 10.401 4.718 1.00 1.00 H new ATOM 0 HG3 PRO A 53 16.298 10.847 5.171 1.00 1.00 H new ATOM 0 HD2 PRO A 53 14.893 11.648 2.801 1.00 1.00 H new ATOM 0 HD3 PRO A 53 16.563 11.999 3.199 1.00 1.00 H new ATOM 735 N ASP A 54 15.261 6.792 1.797 1.00 1.00 N ATOM 736 CA ASP A 54 14.176 5.913 1.397 1.00 1.00 C ATOM 737 C ASP A 54 13.213 5.732 2.573 1.00 1.00 C ATOM 738 O ASP A 54 13.636 5.420 3.684 1.00 1.00 O ATOM 739 CB ASP A 54 14.702 4.532 1.001 1.00 1.00 C ATOM 740 CG ASP A 54 15.636 3.880 2.022 1.00 1.00 C ATOM 741 OD1 ASP A 54 16.864 4.273 1.968 1.00 1.00 O ATOM 742 OD2 ASP A 54 15.212 3.038 2.829 1.00 1.00 O ATOM 0 H ASP A 54 16.165 6.332 1.906 1.00 1.00 H new ATOM 0 HA ASP A 54 13.673 6.366 0.542 1.00 1.00 H new ATOM 0 HB2 ASP A 54 13.852 3.870 0.834 1.00 1.00 H new ATOM 0 HB3 ASP A 54 15.230 4.619 0.051 1.00 1.00 H new ATOM 747 N ASP A 55 11.935 5.937 2.286 1.00 1.00 N ATOM 748 CA ASP A 55 10.916 5.865 3.320 1.00 1.00 C ATOM 749 C ASP A 55 10.462 4.413 3.482 1.00 1.00 C ATOM 750 O ASP A 55 10.347 3.681 2.499 1.00 1.00 O ATOM 751 CB ASP A 55 9.693 6.703 2.945 1.00 1.00 C ATOM 752 CG ASP A 55 9.970 8.193 2.728 1.00 1.00 C ATOM 753 OD1 ASP A 55 10.314 8.843 3.788 1.00 1.00 O ATOM 754 OD2 ASP A 55 9.863 8.704 1.604 1.00 1.00 O ATOM 0 H ASP A 55 11.583 6.153 1.353 1.00 1.00 H new ATOM 0 HA ASP A 55 11.346 6.247 4.246 1.00 1.00 H new ATOM 0 HB2 ASP A 55 9.257 6.294 2.034 1.00 1.00 H new ATOM 0 HB3 ASP A 55 8.945 6.599 3.731 1.00 1.00 H new ATOM 759 N ARG A 56 10.217 4.039 4.729 1.00 1.00 N ATOM 760 CA ARG A 56 10.147 2.633 5.089 1.00 1.00 C ATOM 761 C ARG A 56 8.831 2.334 5.811 1.00 1.00 C ATOM 762 O ARG A 56 8.231 3.227 6.407 1.00 1.00 O ATOM 763 CB ARG A 56 11.317 2.236 5.990 1.00 1.00 C ATOM 764 CG ARG A 56 12.634 2.235 5.210 1.00 1.00 C ATOM 765 CD ARG A 56 13.829 2.085 6.154 1.00 1.00 C ATOM 766 NE ARG A 56 15.074 1.920 5.371 1.00 1.00 N ATOM 767 CZ ARG A 56 16.287 1.686 5.917 1.00 1.00 C ATOM 768 NH1 ARG A 56 16.435 1.634 7.258 1.00 1.00 N ATOM 769 NH2 ARG A 56 17.324 1.509 5.120 1.00 1.00 N ATOM 0 H ARG A 56 10.064 4.685 5.503 1.00 1.00 H new ATOM 0 HA ARG A 56 10.200 2.052 4.168 1.00 1.00 H new ATOM 0 HB2 ARG A 56 11.387 2.930 6.828 1.00 1.00 H new ATOM 0 HB3 ARG A 56 11.138 1.246 6.410 1.00 1.00 H new ATOM 0 HG2 ARG A 56 12.632 1.419 4.487 1.00 1.00 H new ATOM 0 HG3 ARG A 56 12.727 3.162 4.644 1.00 1.00 H new ATOM 0 HD2 ARG A 56 13.907 2.962 6.797 1.00 1.00 H new ATOM 0 HD3 ARG A 56 13.682 1.224 6.806 1.00 1.00 H new ATOM 0 HE ARG A 56 15.012 1.987 4.355 1.00 1.00 H new ATOM 0 HH11 ARG A 56 15.628 1.772 7.866 1.00 1.00 H new ATOM 0 HH12 ARG A 56 17.354 1.457 7.663 1.00 1.00 H new ATOM 0 HH21 ARG A 56 17.202 1.550 4.108 1.00 1.00 H new ATOM 0 HH22 ARG A 56 18.247 1.331 5.516 1.00 1.00 H new ATOM 782 N CYS A 57 8.423 1.077 5.733 1.00 1.00 N ATOM 783 CA CYS A 57 7.280 0.613 6.502 1.00 1.00 C ATOM 784 C CYS A 57 7.756 0.291 7.921 1.00 1.00 C ATOM 785 O CYS A 57 8.877 -0.176 8.112 1.00 1.00 O ATOM 786 CB CYS A 57 6.604 -0.590 5.841 1.00 1.00 C ATOM 787 SG CYS A 57 5.900 -0.259 4.185 1.00 1.00 S ATOM 0 H CYS A 57 8.863 0.365 5.150 1.00 1.00 H new ATOM 0 HA CYS A 57 6.523 1.396 6.541 1.00 1.00 H new ATOM 0 HB2 CYS A 57 7.332 -1.397 5.756 1.00 1.00 H new ATOM 0 HB3 CYS A 57 5.808 -0.946 6.495 1.00 1.00 H new ATOM 792 N THR A 58 6.878 0.553 8.878 1.00 1.00 N ATOM 793 CA THR A 58 7.137 0.170 10.255 1.00 1.00 C ATOM 794 C THR A 58 6.733 -1.286 10.490 1.00 1.00 C ATOM 795 O THR A 58 7.270 -1.948 11.377 1.00 1.00 O ATOM 796 CB THR A 58 6.405 1.158 11.166 1.00 1.00 C ATOM 797 OG1 THR A 58 5.147 1.353 10.526 1.00 1.00 O ATOM 798 CG2 THR A 58 7.046 2.548 11.158 1.00 1.00 C ATOM 0 H THR A 58 5.987 1.026 8.727 1.00 1.00 H new ATOM 0 HA THR A 58 8.201 0.220 10.485 1.00 1.00 H new ATOM 0 HB THR A 58 6.391 0.770 12.185 1.00 1.00 H new ATOM 0 HG1 THR A 58 4.607 1.980 11.051 1.00 1.00 H new ATOM 0 HG21 THR A 58 6.488 3.210 11.820 1.00 1.00 H new ATOM 0 HG22 THR A 58 8.077 2.475 11.503 1.00 1.00 H new ATOM 0 HG23 THR A 58 7.030 2.950 10.145 1.00 1.00 H new ATOM 806 N GLY A 59 5.790 -1.743 9.679 1.00 1.00 N ATOM 807 CA GLY A 59 5.126 -3.008 9.942 1.00 1.00 C ATOM 808 C GLY A 59 4.094 -2.864 11.061 1.00 1.00 C ATOM 809 O GLY A 59 3.645 -3.858 11.630 1.00 1.00 O ATOM 0 H GLY A 59 5.470 -1.260 8.840 1.00 1.00 H new ATOM 0 HA2 GLY A 59 4.636 -3.361 9.034 1.00 1.00 H new ATOM 0 HA3 GLY A 59 5.865 -3.760 10.219 1.00 1.00 H new ATOM 813 N GLN A 60 3.746 -1.617 11.345 1.00 1.00 N ATOM 814 CA GLN A 60 2.710 -1.333 12.324 1.00 1.00 C ATOM 815 C GLN A 60 1.676 -0.369 11.739 1.00 1.00 C ATOM 816 O GLN A 60 0.871 0.203 12.471 1.00 1.00 O ATOM 817 CB GLN A 60 3.313 -0.774 13.614 1.00 1.00 C ATOM 818 CG GLN A 60 4.051 -1.865 14.392 1.00 1.00 C ATOM 819 CD GLN A 60 3.065 -2.851 15.022 1.00 1.00 C ATOM 820 OE1 GLN A 60 2.455 -2.589 16.045 1.00 1.00 O ATOM 821 NE2 GLN A 60 2.946 -3.996 14.356 1.00 1.00 N ATOM 0 H GLN A 60 4.163 -0.792 10.914 1.00 1.00 H new ATOM 0 HA GLN A 60 2.207 -2.267 12.572 1.00 1.00 H new ATOM 0 HB2 GLN A 60 4.001 0.037 13.376 1.00 1.00 H new ATOM 0 HB3 GLN A 60 2.524 -0.350 14.235 1.00 1.00 H new ATOM 0 HG2 GLN A 60 4.728 -2.398 13.724 1.00 1.00 H new ATOM 0 HG3 GLN A 60 4.664 -1.410 15.170 1.00 1.00 H new ATOM 0 HE21 GLN A 60 3.487 -4.150 13.505 1.00 1.00 H new ATOM 0 HE22 GLN A 60 2.313 -4.720 14.696 1.00 1.00 H new ATOM 830 N SER A 61 1.733 -0.217 10.424 1.00 1.00 N ATOM 831 CA SER A 61 0.856 0.717 9.739 1.00 1.00 C ATOM 832 C SER A 61 0.652 0.277 8.287 1.00 1.00 C ATOM 833 O SER A 61 1.599 -0.141 7.623 1.00 1.00 O ATOM 834 CB SER A 61 1.419 2.138 9.788 1.00 1.00 C ATOM 835 OG SER A 61 0.538 3.083 9.185 1.00 1.00 O ATOM 0 H SER A 61 2.374 -0.726 9.814 1.00 1.00 H new ATOM 0 HA SER A 61 -0.107 0.718 10.250 1.00 1.00 H new ATOM 0 HB2 SER A 61 1.599 2.421 10.825 1.00 1.00 H new ATOM 0 HB3 SER A 61 2.382 2.164 9.279 1.00 1.00 H new ATOM 0 HG SER A 61 0.882 3.334 8.302 1.00 1.00 H new ATOM 841 N ALA A 62 -0.589 0.386 7.838 1.00 1.00 N ATOM 842 CA ALA A 62 -0.906 0.123 6.445 1.00 1.00 C ATOM 843 C ALA A 62 -0.459 1.314 5.593 1.00 1.00 C ATOM 844 O ALA A 62 -0.237 1.172 4.391 1.00 1.00 O ATOM 845 CB ALA A 62 -2.403 -0.163 6.306 1.00 1.00 C ATOM 0 H ALA A 62 -1.387 0.653 8.414 1.00 1.00 H new ATOM 0 HA ALA A 62 -0.372 -0.758 6.089 1.00 1.00 H new ATOM 0 HB1 ALA A 62 -2.640 -0.360 5.261 1.00 1.00 H new ATOM 0 HB2 ALA A 62 -2.665 -1.033 6.908 1.00 1.00 H new ATOM 0 HB3 ALA A 62 -2.972 0.701 6.650 1.00 1.00 H new ATOM 851 N ASP A 63 -0.342 2.459 6.248 1.00 1.00 N ATOM 852 CA ASP A 63 0.217 3.636 5.605 1.00 1.00 C ATOM 853 C ASP A 63 1.716 3.711 5.904 1.00 1.00 C ATOM 854 O ASP A 63 2.196 3.089 6.850 1.00 1.00 O ATOM 855 CB ASP A 63 -0.435 4.914 6.132 1.00 1.00 C ATOM 856 CG ASP A 63 0.185 6.216 5.620 1.00 1.00 C ATOM 857 OD1 ASP A 63 0.215 6.476 4.408 1.00 1.00 O ATOM 858 OD2 ASP A 63 0.660 6.991 6.536 1.00 1.00 O ATOM 0 H ASP A 63 -0.625 2.597 7.218 1.00 1.00 H new ATOM 0 HA ASP A 63 0.034 3.554 4.534 1.00 1.00 H new ATOM 0 HB2 ASP A 63 -1.491 4.902 5.863 1.00 1.00 H new ATOM 0 HB3 ASP A 63 -0.383 4.908 7.221 1.00 1.00 H new ATOM 863 N CYS A 64 2.413 4.478 5.078 1.00 1.00 N ATOM 864 CA CYS A 64 3.792 4.833 5.372 1.00 1.00 C ATOM 865 C CYS A 64 3.788 6.070 6.273 1.00 1.00 C ATOM 866 O CYS A 64 3.188 7.088 5.932 1.00 1.00 O ATOM 867 CB CYS A 64 4.602 5.060 4.094 1.00 1.00 C ATOM 868 SG CYS A 64 6.415 4.914 4.298 1.00 1.00 S ATOM 0 H CYS A 64 2.049 4.863 4.206 1.00 1.00 H new ATOM 0 HA CYS A 64 4.280 4.008 5.891 1.00 1.00 H new ATOM 0 HB2 CYS A 64 4.276 4.342 3.342 1.00 1.00 H new ATOM 0 HB3 CYS A 64 4.373 6.053 3.707 1.00 1.00 H new ATOM 873 N PRO A 65 4.483 5.937 7.434 1.00 1.00 N ATOM 874 CA PRO A 65 4.731 7.083 8.292 1.00 1.00 C ATOM 875 C PRO A 65 5.819 7.983 7.704 1.00 1.00 C ATOM 876 O PRO A 65 5.535 9.092 7.254 1.00 1.00 O ATOM 877 CB PRO A 65 5.114 6.490 9.638 1.00 1.00 C ATOM 878 CG PRO A 65 5.517 5.052 9.361 1.00 1.00 C ATOM 879 CD PRO A 65 5.048 4.698 7.959 1.00 1.00 C ATOM 0 HA PRO A 65 3.860 7.732 8.390 1.00 1.00 H new ATOM 0 HB2 PRO A 65 5.936 7.046 10.090 1.00 1.00 H new ATOM 0 HB3 PRO A 65 4.278 6.534 10.336 1.00 1.00 H new ATOM 0 HG2 PRO A 65 6.598 4.936 9.443 1.00 1.00 H new ATOM 0 HG3 PRO A 65 5.068 4.382 10.094 1.00 1.00 H new ATOM 0 HD2 PRO A 65 5.875 4.347 7.342 1.00 1.00 H new ATOM 0 HD3 PRO A 65 4.305 3.901 7.979 1.00 1.00 H new ATOM 887 N ARG A 66 7.041 7.473 7.727 1.00 1.00 N ATOM 888 CA ARG A 66 8.171 8.210 7.186 1.00 1.00 C ATOM 889 C ARG A 66 9.397 7.302 7.083 1.00 1.00 C ATOM 890 O ARG A 66 9.992 7.175 6.015 1.00 1.00 O ATOM 891 CB ARG A 66 8.511 9.419 8.062 1.00 1.00 C ATOM 892 CG ARG A 66 9.383 10.419 7.300 1.00 1.00 C ATOM 893 CD ARG A 66 10.062 11.396 8.261 1.00 1.00 C ATOM 894 NE ARG A 66 11.114 10.698 9.032 1.00 1.00 N ATOM 895 CZ ARG A 66 12.366 10.479 8.578 1.00 1.00 C ATOM 896 NH1 ARG A 66 12.702 10.804 7.312 1.00 1.00 N ATOM 897 NH2 ARG A 66 13.257 9.941 9.390 1.00 1.00 N ATOM 0 H ARG A 66 7.274 6.558 8.112 1.00 1.00 H new ATOM 0 HA ARG A 66 7.892 8.562 6.193 1.00 1.00 H new ATOM 0 HB2 ARG A 66 7.592 9.906 8.388 1.00 1.00 H new ATOM 0 HB3 ARG A 66 9.032 9.087 8.960 1.00 1.00 H new ATOM 0 HG2 ARG A 66 10.139 9.884 6.725 1.00 1.00 H new ATOM 0 HG3 ARG A 66 8.771 10.971 6.586 1.00 1.00 H new ATOM 0 HD2 ARG A 66 10.498 12.224 7.703 1.00 1.00 H new ATOM 0 HD3 ARG A 66 9.324 11.823 8.940 1.00 1.00 H new ATOM 0 HE ARG A 66 10.878 10.361 9.965 1.00 1.00 H new ATOM 0 HH11 ARG A 66 12.008 11.218 6.690 1.00 1.00 H new ATOM 0 HH12 ARG A 66 13.650 10.635 6.977 1.00 1.00 H new ATOM 0 HH21 ARG A 66 12.995 9.697 10.345 1.00 1.00 H new ATOM 0 HH22 ARG A 66 14.207 9.769 9.062 1.00 1.00 H new ATOM 910 N TYR A 67 9.739 6.693 8.210 1.00 1.00 N ATOM 911 CA TYR A 67 10.924 5.854 8.277 1.00 1.00 C ATOM 912 C TYR A 67 10.827 4.862 9.438 1.00 1.00 C ATOM 913 O TYR A 67 9.985 5.015 10.322 1.00 1.00 O ATOM 914 CB TYR A 67 12.098 6.803 8.529 1.00 1.00 C ATOM 915 CG TYR A 67 13.465 6.204 8.188 1.00 1.00 C ATOM 916 CD1 TYR A 67 13.912 6.206 6.883 1.00 1.00 C ATOM 917 CD2 TYR A 67 14.249 5.663 9.187 1.00 1.00 C ATOM 918 CE1 TYR A 67 15.198 5.642 6.563 1.00 1.00 C ATOM 919 CE2 TYR A 67 15.535 5.101 8.866 1.00 1.00 C ATOM 920 CZ TYR A 67 15.946 5.118 7.570 1.00 1.00 C ATOM 921 OH TYR A 67 17.161 4.586 7.267 1.00 1.00 O ATOM 0 H TYR A 67 9.216 6.764 9.083 1.00 1.00 H new ATOM 0 HA TYR A 67 11.041 5.279 7.358 1.00 1.00 H new ATOM 0 HB2 TYR A 67 11.953 7.709 7.941 1.00 1.00 H new ATOM 0 HB3 TYR A 67 12.094 7.100 9.578 1.00 1.00 H new ATOM 0 HD1 TYR A 67 13.298 6.630 6.102 1.00 1.00 H new ATOM 0 HD2 TYR A 67 13.898 5.661 10.208 1.00 1.00 H new ATOM 0 HE1 TYR A 67 15.560 5.635 5.546 1.00 1.00 H new ATOM 0 HE2 TYR A 67 16.159 4.675 9.638 1.00 1.00 H new ATOM 0 HH TYR A 67 17.584 4.250 8.085 1.00 1.00 H new ATOM 931 N HIS A 68 11.700 3.867 9.397 1.00 1.00 N ATOM 932 CA HIS A 68 11.704 2.832 10.418 1.00 1.00 C ATOM 933 C HIS A 68 12.465 3.329 11.649 1.00 1.00 C ATOM 934 O HIS A 68 13.703 3.454 11.537 1.00 1.00 O ATOM 935 CB HIS A 68 12.266 1.523 9.863 1.00 1.00 C ATOM 936 CG HIS A 68 12.351 0.410 10.879 1.00 1.00 C ATOM 937 ND1 HIS A 68 11.321 -0.489 11.095 1.00 1.00 N ATOM 938 CD2 HIS A 68 13.353 0.060 11.737 1.00 1.00 C ATOM 939 CE1 HIS A 68 11.696 -1.337 12.042 1.00 1.00 C ATOM 940 NE2 HIS A 68 12.956 -0.995 12.438 1.00 1.00 N ATOM 941 OXT HIS A 68 11.791 3.571 12.673 1.00 1.00 O ATOM 0 H HIS A 68 12.410 3.755 8.673 1.00 1.00 H new ATOM 0 HA HIS A 68 10.681 2.618 10.727 1.00 1.00 H new ATOM 0 HB2 HIS A 68 11.641 1.195 9.032 1.00 1.00 H new ATOM 0 HB3 HIS A 68 13.261 1.709 9.460 1.00 1.00 H new ATOM 0 HD2 HIS A 68 14.307 0.557 11.830 1.00 1.00 H new ATOM 0 HE1 HIS A 68 11.108 -2.155 12.432 1.00 1.00 H new ATOM 0 HE2 HIS A 68 13.503 -1.472 13.155 1.00 1.00 H new