USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 432 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 7 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -2.26! C(o=-2.3!,f=-11!) USER MOD Single : A 18 THR OG1 : rot 17:sc= 1.05 USER MOD Single : A 20 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0126) USER MOD Single : A 26 GLN : amide:sc=-0.00329 K(o=-0.0033,f=-3.7!) USER MOD Single : A 35 GLN : amide:sc= -0.368 K(o=-0.37,f=-3!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -59:sc= -1.95! USER MOD Single : A 43 LYS NZ :NH3+ 166:sc= 0.919 (180deg=0.773) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -0.139 X(o=-0.14,f=-0.32) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0.455 USER MOD Single : A 60 GLN :FLIP amide:sc= 0 F(o=-0.7,f=0) USER MOD Single : A 61 SER OG : rot 180:sc= -0.282 USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= -14.7! C(o=-15!,f=-25!) USER MOD ----------------------------------------------------------------- ATOM 47 N CYS A 4 10.422 -0.339 -1.221 1.00 0.00 N ATOM 48 CA CYS A 4 9.837 0.972 -1.627 1.00 0.00 C ATOM 49 C CYS A 4 8.456 0.752 -2.263 1.00 0.00 C ATOM 50 O CYS A 4 8.235 1.101 -3.405 1.00 0.00 O ATOM 51 CB CYS A 4 10.748 1.648 -2.655 1.00 0.00 C ATOM 52 SG CYS A 4 11.940 2.739 -1.853 1.00 0.00 S ATOM 0 HA CYS A 4 9.741 1.603 -0.743 1.00 0.00 H new ATOM 0 HB2 CYS A 4 11.277 0.889 -3.231 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.144 2.220 -3.359 1.00 0.00 H new ATOM 57 N ASP A 5 7.528 0.180 -1.538 1.00 0.00 N ATOM 58 CA ASP A 5 6.165 -0.053 -2.109 1.00 0.00 C ATOM 59 C ASP A 5 5.734 1.167 -2.928 1.00 0.00 C ATOM 60 O ASP A 5 5.046 1.048 -3.923 1.00 0.00 O ATOM 61 CB ASP A 5 5.166 -0.296 -0.978 1.00 0.00 C ATOM 62 CG ASP A 5 4.227 -1.437 -1.375 1.00 0.00 C ATOM 63 OD1 ASP A 5 3.660 -1.363 -2.453 1.00 0.00 O ATOM 64 OD2 ASP A 5 4.092 -2.365 -0.594 1.00 0.00 O ATOM 0 H ASP A 5 7.654 -0.136 -0.576 1.00 0.00 H new ATOM 0 HA ASP A 5 6.191 -0.929 -2.757 1.00 0.00 H new ATOM 0 HB2 ASP A 5 5.694 -0.546 -0.058 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.594 0.610 -0.781 1.00 0.00 H new ATOM 69 N CYS A 6 6.142 2.339 -2.523 1.00 0.00 N ATOM 70 CA CYS A 6 5.766 3.568 -3.282 1.00 0.00 C ATOM 71 C CYS A 6 7.041 4.292 -3.732 1.00 0.00 C ATOM 72 O CYS A 6 8.139 3.906 -3.377 1.00 0.00 O ATOM 73 CB CYS A 6 4.927 4.484 -2.381 1.00 0.00 C ATOM 74 SG CYS A 6 5.994 5.328 -1.185 1.00 0.00 S ATOM 0 H CYS A 6 6.720 2.500 -1.698 1.00 0.00 H new ATOM 0 HA CYS A 6 5.179 3.299 -4.160 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.397 5.218 -2.988 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.172 3.899 -1.857 1.00 0.00 H new ATOM 79 N SER A 7 6.914 5.332 -4.511 1.00 0.00 N ATOM 80 CA SER A 7 8.126 6.064 -4.974 1.00 0.00 C ATOM 81 C SER A 7 8.061 7.527 -4.522 1.00 0.00 C ATOM 82 O SER A 7 8.694 8.389 -5.097 1.00 0.00 O ATOM 83 CB SER A 7 8.202 6.008 -6.500 1.00 0.00 C ATOM 84 OG SER A 7 7.400 7.047 -7.047 1.00 0.00 O ATOM 0 H SER A 7 6.026 5.705 -4.846 1.00 0.00 H new ATOM 0 HA SER A 7 9.011 5.596 -4.543 1.00 0.00 H new ATOM 0 HB2 SER A 7 9.235 6.119 -6.829 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.856 5.038 -6.858 1.00 0.00 H new ATOM 0 HG SER A 7 7.447 7.016 -8.025 1.00 0.00 H new ATOM 90 N SER A 8 7.302 7.817 -3.499 1.00 0.00 N ATOM 91 CA SER A 8 7.207 9.229 -3.023 1.00 0.00 C ATOM 92 C SER A 8 7.074 9.250 -1.493 1.00 0.00 C ATOM 93 O SER A 8 6.325 8.476 -0.931 1.00 0.00 O ATOM 94 CB SER A 8 5.983 9.895 -3.651 1.00 0.00 C ATOM 95 OG SER A 8 5.269 8.938 -4.422 1.00 0.00 O ATOM 0 H SER A 8 6.746 7.142 -2.974 1.00 0.00 H new ATOM 0 HA SER A 8 8.107 9.771 -3.314 1.00 0.00 H new ATOM 0 HB2 SER A 8 5.339 10.305 -2.873 1.00 0.00 H new ATOM 0 HB3 SER A 8 6.292 10.729 -4.281 1.00 0.00 H new ATOM 0 HG SER A 8 4.483 9.363 -4.824 1.00 0.00 H new ATOM 101 N PRO A 9 7.808 10.139 -0.863 1.00 0.00 N ATOM 102 CA PRO A 9 7.795 10.285 0.605 1.00 0.00 C ATOM 103 C PRO A 9 6.569 11.084 1.065 1.00 0.00 C ATOM 104 O PRO A 9 6.072 10.897 2.158 1.00 0.00 O ATOM 105 CB PRO A 9 9.083 11.057 0.900 1.00 0.00 C ATOM 106 CG PRO A 9 9.459 11.795 -0.407 1.00 0.00 C ATOM 107 CD PRO A 9 8.721 11.074 -1.551 1.00 0.00 C ATOM 0 HA PRO A 9 7.742 9.328 1.124 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.934 11.764 1.716 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.880 10.380 1.207 1.00 0.00 H new ATOM 0 HG2 PRO A 9 9.165 12.844 -0.357 1.00 0.00 H new ATOM 0 HG3 PRO A 9 10.537 11.773 -0.567 1.00 0.00 H new ATOM 0 HD2 PRO A 9 8.172 11.778 -2.177 1.00 0.00 H new ATOM 0 HD3 PRO A 9 9.417 10.544 -2.202 1.00 0.00 H new ATOM 115 N GLU A 10 6.081 11.973 0.244 1.00 0.00 N ATOM 116 CA GLU A 10 4.893 12.782 0.643 1.00 0.00 C ATOM 117 C GLU A 10 3.628 11.945 0.453 1.00 0.00 C ATOM 118 O GLU A 10 2.605 12.198 1.058 1.00 0.00 O ATOM 119 CB GLU A 10 4.812 14.037 -0.231 1.00 0.00 C ATOM 120 CG GLU A 10 4.463 13.638 -1.668 1.00 0.00 C ATOM 121 CD GLU A 10 3.199 14.376 -2.109 1.00 0.00 C ATOM 122 OE1 GLU A 10 2.120 13.905 -1.791 1.00 0.00 O ATOM 123 OE2 GLU A 10 3.331 15.401 -2.758 1.00 0.00 O ATOM 0 H GLU A 10 6.452 12.174 -0.684 1.00 0.00 H new ATOM 0 HA GLU A 10 4.984 13.076 1.689 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.057 14.718 0.162 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.763 14.569 -0.211 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.290 13.881 -2.335 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.309 12.561 -1.730 1.00 0.00 H new ATOM 130 N ASN A 11 3.696 10.946 -0.379 1.00 0.00 N ATOM 131 CA ASN A 11 2.509 10.082 -0.613 1.00 0.00 C ATOM 132 C ASN A 11 2.125 9.386 0.700 1.00 0.00 C ATOM 133 O ASN A 11 2.924 8.664 1.263 1.00 0.00 O ATOM 134 CB ASN A 11 2.875 9.026 -1.662 1.00 0.00 C ATOM 135 CG ASN A 11 1.617 8.300 -2.142 1.00 0.00 C ATOM 136 OD1 ASN A 11 0.515 8.658 -1.781 1.00 0.00 O ATOM 137 ND2 ASN A 11 1.740 7.282 -2.950 1.00 0.00 N ATOM 0 H ASN A 11 4.528 10.690 -0.910 1.00 0.00 H new ATOM 0 HA ASN A 11 1.669 10.681 -0.964 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.375 9.500 -2.507 1.00 0.00 H new ATOM 0 HB3 ASN A 11 3.578 8.309 -1.237 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.910 6.788 -3.278 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.666 6.981 -3.254 1.00 0.00 H new ATOM 144 N PRO A 12 0.913 9.608 1.149 1.00 0.00 N ATOM 145 CA PRO A 12 0.414 8.990 2.390 1.00 0.00 C ATOM 146 C PRO A 12 0.127 7.511 2.135 1.00 0.00 C ATOM 147 O PRO A 12 0.329 6.668 2.986 1.00 0.00 O ATOM 148 CB PRO A 12 -0.865 9.773 2.700 1.00 0.00 C ATOM 149 CG PRO A 12 -1.322 10.401 1.363 1.00 0.00 C ATOM 150 CD PRO A 12 -0.071 10.477 0.467 1.00 0.00 C ATOM 0 HA PRO A 12 1.119 9.028 3.221 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.635 9.116 3.105 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.678 10.543 3.448 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.098 9.796 0.895 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.745 11.393 1.524 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.282 10.125 -0.543 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.294 11.500 0.378 1.00 0.00 H new ATOM 158 N CYS A 13 -0.310 7.196 0.948 1.00 0.00 N ATOM 159 CA CYS A 13 -0.580 5.776 0.593 1.00 0.00 C ATOM 160 C CYS A 13 0.525 4.901 1.135 1.00 0.00 C ATOM 161 O CYS A 13 0.316 3.738 1.399 1.00 0.00 O ATOM 162 CB CYS A 13 -0.614 5.646 -0.926 1.00 0.00 C ATOM 163 SG CYS A 13 -1.978 4.579 -1.404 1.00 0.00 S ATOM 0 H CYS A 13 -0.493 7.868 0.203 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.534 5.466 1.020 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.729 6.629 -1.383 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.328 5.234 -1.288 1.00 0.00 H new ATOM 168 N CYS A 14 1.706 5.430 1.284 1.00 0.00 N ATOM 169 CA CYS A 14 2.811 4.574 1.772 1.00 0.00 C ATOM 170 C CYS A 14 3.576 5.203 2.930 1.00 0.00 C ATOM 171 O CYS A 14 3.808 6.394 2.982 1.00 0.00 O ATOM 172 CB CYS A 14 3.783 4.345 0.616 1.00 0.00 C ATOM 173 SG CYS A 14 4.734 5.854 0.300 1.00 0.00 S ATOM 0 H CYS A 14 1.948 6.402 1.092 1.00 0.00 H new ATOM 0 HA CYS A 14 2.377 3.642 2.134 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.458 3.523 0.855 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.234 4.057 -0.280 1.00 0.00 H new ATOM 178 N ASP A 15 4.008 4.372 3.833 1.00 0.00 N ATOM 179 CA ASP A 15 4.813 4.847 4.979 1.00 0.00 C ATOM 180 C ASP A 15 6.178 5.304 4.450 1.00 0.00 C ATOM 181 O ASP A 15 7.010 4.495 4.061 1.00 0.00 O ATOM 182 CB ASP A 15 5.007 3.690 5.949 1.00 0.00 C ATOM 183 CG ASP A 15 4.908 4.198 7.389 1.00 0.00 C ATOM 184 OD1 ASP A 15 5.231 5.353 7.612 1.00 0.00 O ATOM 185 OD2 ASP A 15 4.511 3.424 8.244 1.00 0.00 O ATOM 0 H ASP A 15 3.832 3.367 3.822 1.00 0.00 H new ATOM 0 HA ASP A 15 4.314 5.672 5.488 1.00 0.00 H new ATOM 0 HB2 ASP A 15 4.252 2.924 5.771 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.979 3.224 5.784 1.00 0.00 H new ATOM 190 N ALA A 16 6.404 6.592 4.415 1.00 0.00 N ATOM 191 CA ALA A 16 7.698 7.117 3.898 1.00 0.00 C ATOM 192 C ALA A 16 8.833 6.723 4.842 1.00 0.00 C ATOM 193 O ALA A 16 9.983 6.671 4.454 1.00 0.00 O ATOM 194 CB ALA A 16 7.625 8.641 3.804 1.00 0.00 C ATOM 0 H ALA A 16 5.743 7.304 4.725 1.00 0.00 H new ATOM 0 HA ALA A 16 7.888 6.695 2.911 1.00 0.00 H new ATOM 0 HB1 ALA A 16 8.571 9.028 3.426 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.820 8.926 3.127 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.432 9.058 4.793 1.00 0.00 H new ATOM 200 N ALA A 17 8.523 6.449 6.076 1.00 0.00 N ATOM 201 CA ALA A 17 9.591 6.064 7.039 1.00 0.00 C ATOM 202 C ALA A 17 10.296 4.801 6.538 1.00 0.00 C ATOM 203 O ALA A 17 11.352 4.437 7.019 1.00 0.00 O ATOM 204 CB ALA A 17 8.969 5.798 8.411 1.00 0.00 C ATOM 0 H ALA A 17 7.578 6.475 6.460 1.00 0.00 H new ATOM 0 HA ALA A 17 10.316 6.873 7.123 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.751 5.516 9.116 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.469 6.700 8.765 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.243 4.988 8.331 1.00 0.00 H new ATOM 210 N THR A 18 9.722 4.124 5.577 1.00 0.00 N ATOM 211 CA THR A 18 10.369 2.885 5.059 1.00 0.00 C ATOM 212 C THR A 18 10.181 2.770 3.540 1.00 0.00 C ATOM 213 O THR A 18 10.608 1.809 2.931 1.00 0.00 O ATOM 214 CB THR A 18 9.736 1.667 5.738 1.00 0.00 C ATOM 215 OG1 THR A 18 9.889 0.528 4.902 1.00 0.00 O ATOM 216 CG2 THR A 18 8.249 1.932 5.977 1.00 0.00 C ATOM 0 H THR A 18 8.839 4.375 5.132 1.00 0.00 H new ATOM 0 HA THR A 18 11.436 2.928 5.278 1.00 0.00 H new ATOM 0 HB THR A 18 10.229 1.485 6.693 1.00 0.00 H new ATOM 0 HG1 THR A 18 10.580 0.706 4.230 1.00 0.00 H new ATOM 0 HG21 THR A 18 7.798 1.065 6.460 1.00 0.00 H new ATOM 0 HG22 THR A 18 8.134 2.806 6.618 1.00 0.00 H new ATOM 0 HG23 THR A 18 7.754 2.114 5.023 1.00 0.00 H new ATOM 224 N CYS A 19 9.545 3.729 2.914 1.00 0.00 N ATOM 225 CA CYS A 19 9.346 3.636 1.437 1.00 0.00 C ATOM 226 C CYS A 19 8.304 2.564 1.123 1.00 0.00 C ATOM 227 O CYS A 19 8.007 2.291 -0.022 1.00 0.00 O ATOM 228 CB CYS A 19 10.655 3.236 0.771 1.00 0.00 C ATOM 229 SG CYS A 19 10.788 4.032 -0.837 1.00 0.00 S ATOM 0 H CYS A 19 9.159 4.563 3.357 1.00 0.00 H new ATOM 0 HA CYS A 19 9.012 4.605 1.065 1.00 0.00 H new ATOM 0 HB2 CYS A 19 11.497 3.524 1.400 1.00 0.00 H new ATOM 0 HB3 CYS A 19 10.699 2.153 0.656 1.00 0.00 H new ATOM 234 N LYS A 20 7.746 1.947 2.121 1.00 0.00 N ATOM 235 CA LYS A 20 6.741 0.883 1.851 1.00 0.00 C ATOM 236 C LYS A 20 5.353 1.447 2.040 1.00 0.00 C ATOM 237 O LYS A 20 5.195 2.545 2.527 1.00 0.00 O ATOM 238 CB LYS A 20 6.966 -0.281 2.811 1.00 0.00 C ATOM 239 CG LYS A 20 7.562 -1.461 2.047 1.00 0.00 C ATOM 240 CD LYS A 20 7.840 -2.610 3.018 1.00 0.00 C ATOM 241 CE LYS A 20 9.044 -3.413 2.527 1.00 0.00 C ATOM 242 NZ LYS A 20 8.662 -4.186 1.311 1.00 0.00 N ATOM 0 H LYS A 20 7.939 2.130 3.106 1.00 0.00 H new ATOM 0 HA LYS A 20 6.847 0.527 0.826 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.636 0.021 3.616 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.023 -0.572 3.274 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.874 -1.788 1.268 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.484 -1.158 1.551 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.034 -2.218 4.016 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.965 -3.256 3.094 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.873 -2.743 2.300 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.387 -4.090 3.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.465 -4.772 1.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.850 -4.798 1.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.404 -3.528 0.548 1.00 0.00 H new ATOM 256 N LEU A 21 4.336 0.726 1.656 1.00 0.00 N ATOM 257 CA LEU A 21 2.983 1.289 1.831 1.00 0.00 C ATOM 258 C LEU A 21 2.019 0.287 2.427 1.00 0.00 C ATOM 259 O LEU A 21 2.399 -0.731 2.971 1.00 0.00 O ATOM 260 CB LEU A 21 2.469 1.881 0.496 1.00 0.00 C ATOM 261 CG LEU A 21 1.695 0.910 -0.415 1.00 0.00 C ATOM 262 CD1 LEU A 21 1.932 -0.544 -0.055 1.00 0.00 C ATOM 263 CD2 LEU A 21 0.208 1.218 -0.325 1.00 0.00 C ATOM 0 H LEU A 21 4.386 -0.204 1.240 1.00 0.00 H new ATOM 0 HA LEU A 21 3.048 2.103 2.553 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.824 2.730 0.722 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.323 2.269 -0.060 1.00 0.00 H new ATOM 0 HG LEU A 21 2.060 1.054 -1.432 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.362 -1.183 -0.729 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.994 -0.773 -0.148 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.611 -0.722 0.971 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.345 0.533 -0.968 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.127 1.098 0.705 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.029 2.244 -0.648 1.00 0.00 H new ATOM 275 N ARG A 22 0.774 0.615 2.331 1.00 0.00 N ATOM 276 CA ARG A 22 -0.310 -0.228 2.872 1.00 0.00 C ATOM 277 C ARG A 22 -0.688 0.197 4.300 1.00 0.00 C ATOM 278 O ARG A 22 -1.141 -0.634 5.062 1.00 0.00 O ATOM 279 CB ARG A 22 0.103 -1.707 2.880 1.00 0.00 C ATOM 280 CG ARG A 22 -1.146 -2.590 2.926 1.00 0.00 C ATOM 281 CD ARG A 22 -1.718 -2.741 1.515 1.00 0.00 C ATOM 282 NE ARG A 22 -1.300 -4.053 0.946 1.00 0.00 N ATOM 283 CZ ARG A 22 -1.773 -5.163 1.445 1.00 0.00 C ATOM 284 NH1 ARG A 22 -3.055 -5.293 1.646 1.00 0.00 N ATOM 285 NH2 ARG A 22 -0.963 -6.142 1.741 1.00 0.00 N ATOM 0 H ARG A 22 0.450 1.470 1.880 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.176 -0.096 2.223 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.690 -1.936 1.990 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.738 -1.913 3.742 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.897 -3.569 3.335 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.892 -2.149 3.587 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.806 -2.675 1.543 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.366 -1.928 0.880 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.644 -4.084 0.166 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.688 -4.528 1.413 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.425 -6.160 2.036 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.039 -6.040 1.583 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.332 -7.009 2.131 1.00 0.00 H new ATOM 299 N PRO A 23 -0.548 1.473 4.648 1.00 0.00 N ATOM 300 CA PRO A 23 -0.943 1.925 5.980 1.00 0.00 C ATOM 301 C PRO A 23 -2.459 2.077 6.014 1.00 0.00 C ATOM 302 O PRO A 23 -3.057 2.428 7.012 1.00 0.00 O ATOM 303 CB PRO A 23 -0.254 3.278 6.144 1.00 0.00 C ATOM 304 CG PRO A 23 0.011 3.794 4.712 1.00 0.00 C ATOM 305 CD PRO A 23 -0.007 2.557 3.795 1.00 0.00 C ATOM 0 HA PRO A 23 -0.664 1.236 6.777 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.884 3.973 6.699 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.677 3.177 6.702 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -0.751 4.512 4.411 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.972 4.306 4.655 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -0.633 2.722 2.918 1.00 0.00 H new ATOM 0 HD3 PRO A 23 0.993 2.316 3.433 1.00 0.00 H new ATOM 313 N GLY A 24 -3.063 1.810 4.901 1.00 0.00 N ATOM 314 CA GLY A 24 -4.535 1.914 4.764 1.00 0.00 C ATOM 315 C GLY A 24 -4.914 1.570 3.319 1.00 0.00 C ATOM 316 O GLY A 24 -5.995 1.082 3.050 1.00 0.00 O ATOM 0 H GLY A 24 -2.583 1.514 4.051 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -5.029 1.234 5.458 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.869 2.921 5.014 1.00 0.00 H new ATOM 320 N ALA A 25 -4.034 1.832 2.377 1.00 0.00 N ATOM 321 CA ALA A 25 -4.347 1.535 0.958 1.00 0.00 C ATOM 322 C ALA A 25 -3.801 0.162 0.566 1.00 0.00 C ATOM 323 O ALA A 25 -3.338 -0.598 1.394 1.00 0.00 O ATOM 324 CB ALA A 25 -3.694 2.594 0.076 1.00 0.00 C ATOM 0 H ALA A 25 -3.113 2.240 2.540 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.429 1.539 0.826 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -3.918 2.385 -0.970 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.082 3.578 0.341 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.615 2.577 0.226 1.00 0.00 H new ATOM 330 N GLN A 26 -3.844 -0.151 -0.702 1.00 0.00 N ATOM 331 CA GLN A 26 -3.323 -1.462 -1.171 1.00 0.00 C ATOM 332 C GLN A 26 -2.137 -1.224 -2.111 1.00 0.00 C ATOM 333 O GLN A 26 -1.423 -2.138 -2.472 1.00 0.00 O ATOM 334 CB GLN A 26 -4.428 -2.209 -1.912 1.00 0.00 C ATOM 335 CG GLN A 26 -4.758 -3.501 -1.165 1.00 0.00 C ATOM 336 CD GLN A 26 -5.876 -3.235 -0.154 1.00 0.00 C ATOM 337 OE1 GLN A 26 -5.983 -2.148 0.378 1.00 0.00 O ATOM 338 NE2 GLN A 26 -6.720 -4.188 0.133 1.00 0.00 N ATOM 0 H GLN A 26 -4.220 0.451 -1.435 1.00 0.00 H new ATOM 0 HA GLN A 26 -2.996 -2.058 -0.319 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.317 -1.583 -1.988 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.110 -2.436 -2.930 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.067 -4.273 -1.870 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.871 -3.874 -0.653 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -6.630 -5.101 -0.314 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -7.470 -4.020 0.804 1.00 0.00 H new ATOM 347 N CYS A 27 -1.918 0.005 -2.504 1.00 0.00 N ATOM 348 CA CYS A 27 -0.777 0.313 -3.410 1.00 0.00 C ATOM 349 C CYS A 27 -0.530 1.826 -3.409 1.00 0.00 C ATOM 350 O CYS A 27 -1.434 2.614 -3.221 1.00 0.00 O ATOM 351 CB CYS A 27 -1.091 -0.220 -4.830 1.00 0.00 C ATOM 352 SG CYS A 27 -0.936 1.075 -6.101 1.00 0.00 S ATOM 0 H CYS A 27 -2.484 0.809 -2.234 1.00 0.00 H new ATOM 0 HA CYS A 27 0.132 -0.178 -3.064 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.414 -1.041 -5.066 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.103 -0.626 -4.849 1.00 0.00 H new ATOM 357 N GLY A 28 0.693 2.231 -3.615 1.00 0.00 N ATOM 358 CA GLY A 28 1.007 3.684 -3.621 1.00 0.00 C ATOM 359 C GLY A 28 1.183 4.164 -5.060 1.00 0.00 C ATOM 360 O GLY A 28 1.248 5.347 -5.325 1.00 0.00 O ATOM 0 H GLY A 28 1.489 1.615 -3.780 1.00 0.00 H new ATOM 0 HA2 GLY A 28 0.205 4.242 -3.136 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.916 3.872 -3.050 1.00 0.00 H new ATOM 364 N GLU A 29 1.265 3.257 -5.996 1.00 0.00 N ATOM 365 CA GLU A 29 1.440 3.677 -7.412 1.00 0.00 C ATOM 366 C GLU A 29 1.503 2.447 -8.325 1.00 0.00 C ATOM 367 O GLU A 29 2.344 1.583 -8.170 1.00 0.00 O ATOM 368 CB GLU A 29 2.735 4.480 -7.534 1.00 0.00 C ATOM 369 CG GLU A 29 3.930 3.553 -7.305 1.00 0.00 C ATOM 370 CD GLU A 29 4.485 3.093 -8.653 1.00 0.00 C ATOM 371 OE1 GLU A 29 4.214 3.757 -9.641 1.00 0.00 O ATOM 372 OE2 GLU A 29 5.172 2.086 -8.676 1.00 0.00 O ATOM 0 H GLU A 29 1.219 2.250 -5.841 1.00 0.00 H new ATOM 0 HA GLU A 29 0.593 4.292 -7.716 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.800 4.939 -8.521 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.744 5.290 -6.805 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.704 4.073 -6.740 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.626 2.691 -6.712 1.00 0.00 H new ATOM 379 N GLY A 30 0.619 2.375 -9.284 1.00 0.00 N ATOM 380 CA GLY A 30 0.605 1.224 -10.231 1.00 0.00 C ATOM 381 C GLY A 30 -0.226 1.628 -11.450 1.00 0.00 C ATOM 382 O GLY A 30 -0.691 2.747 -11.531 1.00 0.00 O ATOM 0 H GLY A 30 -0.103 3.075 -9.453 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.620 0.964 -10.531 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.178 0.342 -9.753 1.00 0.00 H new ATOM 386 N LEU A 31 -0.443 0.751 -12.398 1.00 0.00 N ATOM 387 CA LEU A 31 -1.262 1.156 -13.560 1.00 0.00 C ATOM 388 C LEU A 31 -2.706 0.696 -13.305 1.00 0.00 C ATOM 389 O LEU A 31 -3.641 1.155 -13.931 1.00 0.00 O ATOM 390 CB LEU A 31 -0.669 0.543 -14.821 1.00 0.00 C ATOM 391 CG LEU A 31 -0.058 1.634 -15.685 1.00 0.00 C ATOM 392 CD1 LEU A 31 0.374 1.040 -17.028 1.00 0.00 C ATOM 393 CD2 LEU A 31 -1.087 2.742 -15.918 1.00 0.00 C ATOM 0 H LEU A 31 -0.093 -0.207 -12.412 1.00 0.00 H new ATOM 0 HA LEU A 31 -1.266 2.237 -13.697 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.091 -0.192 -14.556 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.443 0.015 -15.379 1.00 0.00 H new ATOM 0 HG LEU A 31 0.812 2.053 -15.179 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.812 1.822 -17.648 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.112 0.256 -16.858 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -0.494 0.619 -17.535 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.647 3.523 -16.538 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -1.960 2.328 -16.422 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.389 3.166 -14.960 1.00 0.00 H new ATOM 405 N CYS A 32 -2.886 -0.163 -12.327 1.00 0.00 N ATOM 406 CA CYS A 32 -4.255 -0.615 -11.940 1.00 0.00 C ATOM 407 C CYS A 32 -4.443 -0.318 -10.456 1.00 0.00 C ATOM 408 O CYS A 32 -4.732 -1.191 -9.666 1.00 0.00 O ATOM 409 CB CYS A 32 -4.477 -2.117 -12.194 1.00 0.00 C ATOM 410 SG CYS A 32 -2.943 -3.051 -12.016 1.00 0.00 S ATOM 0 H CYS A 32 -2.131 -0.572 -11.777 1.00 0.00 H new ATOM 0 HA CYS A 32 -4.981 -0.081 -12.553 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.220 -2.499 -11.495 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.878 -2.262 -13.197 1.00 0.00 H new ATOM 415 N CYS A 33 -4.264 0.918 -10.074 1.00 0.00 N ATOM 416 CA CYS A 33 -4.417 1.293 -8.643 1.00 0.00 C ATOM 417 C CYS A 33 -5.466 2.398 -8.507 1.00 0.00 C ATOM 418 O CYS A 33 -5.180 3.564 -8.696 1.00 0.00 O ATOM 419 CB CYS A 33 -3.079 1.805 -8.110 1.00 0.00 C ATOM 420 SG CYS A 33 -2.048 0.401 -7.645 1.00 0.00 S ATOM 0 H CYS A 33 -4.017 1.687 -10.697 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.734 0.419 -8.074 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.577 2.404 -8.870 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.241 2.453 -7.249 1.00 0.00 H new ATOM 425 N GLU A 34 -6.674 2.046 -8.164 1.00 0.00 N ATOM 426 CA GLU A 34 -7.727 3.085 -7.999 1.00 0.00 C ATOM 427 C GLU A 34 -7.267 4.065 -6.922 1.00 0.00 C ATOM 428 O GLU A 34 -6.097 4.129 -6.603 1.00 0.00 O ATOM 429 CB GLU A 34 -9.031 2.417 -7.573 1.00 0.00 C ATOM 430 CG GLU A 34 -10.220 3.254 -8.051 1.00 0.00 C ATOM 431 CD GLU A 34 -11.055 2.435 -9.038 1.00 0.00 C ATOM 432 OE1 GLU A 34 -11.718 1.512 -8.596 1.00 0.00 O ATOM 433 OE2 GLU A 34 -11.019 2.746 -10.216 1.00 0.00 O ATOM 0 H GLU A 34 -6.976 1.087 -7.991 1.00 0.00 H new ATOM 0 HA GLU A 34 -7.892 3.615 -8.937 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -9.090 1.412 -7.991 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -9.060 2.313 -6.488 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -10.833 3.554 -7.201 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -9.867 4.168 -8.528 1.00 0.00 H new ATOM 440 N GLN A 35 -8.157 4.827 -6.352 1.00 0.00 N ATOM 441 CA GLN A 35 -7.724 5.784 -5.297 1.00 0.00 C ATOM 442 C GLN A 35 -7.032 4.987 -4.190 1.00 0.00 C ATOM 443 O GLN A 35 -7.659 4.500 -3.271 1.00 0.00 O ATOM 444 CB GLN A 35 -8.946 6.511 -4.726 1.00 0.00 C ATOM 445 CG GLN A 35 -8.689 8.020 -4.727 1.00 0.00 C ATOM 446 CD GLN A 35 -9.523 8.680 -5.829 1.00 0.00 C ATOM 447 OE1 GLN A 35 -10.125 8.002 -6.637 1.00 0.00 O ATOM 448 NE2 GLN A 35 -9.583 9.981 -5.895 1.00 0.00 N ATOM 0 H GLN A 35 -9.154 4.830 -6.567 1.00 0.00 H new ATOM 0 HA GLN A 35 -7.041 6.524 -5.713 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -9.830 6.282 -5.321 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -9.146 6.166 -3.712 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -8.948 8.444 -3.757 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -7.630 8.219 -4.889 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -9.077 10.550 -5.216 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -10.136 10.430 -6.625 1.00 0.00 H new ATOM 457 N CYS A 36 -5.739 4.833 -4.292 1.00 0.00 N ATOM 458 CA CYS A 36 -4.992 4.046 -3.272 1.00 0.00 C ATOM 459 C CYS A 36 -5.730 2.735 -3.007 1.00 0.00 C ATOM 460 O CYS A 36 -6.033 2.394 -1.881 1.00 0.00 O ATOM 461 CB CYS A 36 -4.870 4.843 -1.975 1.00 0.00 C ATOM 462 SG CYS A 36 -3.390 5.860 -2.046 1.00 0.00 S ATOM 0 H CYS A 36 -5.167 5.221 -5.042 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.990 3.833 -3.646 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -5.751 5.470 -1.835 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.821 4.167 -1.121 1.00 0.00 H new ATOM 467 N LYS A 37 -6.021 1.995 -4.042 1.00 0.00 N ATOM 468 CA LYS A 37 -6.739 0.703 -3.863 1.00 0.00 C ATOM 469 C LYS A 37 -6.390 -0.232 -5.024 1.00 0.00 C ATOM 470 O LYS A 37 -5.973 0.203 -6.079 1.00 0.00 O ATOM 471 CB LYS A 37 -8.248 0.954 -3.847 1.00 0.00 C ATOM 472 CG LYS A 37 -8.665 1.499 -2.480 1.00 0.00 C ATOM 473 CD LYS A 37 -10.122 1.122 -2.203 1.00 0.00 C ATOM 474 CE LYS A 37 -10.290 0.781 -0.722 1.00 0.00 C ATOM 475 NZ LYS A 37 -11.498 -0.073 -0.544 1.00 0.00 N ATOM 0 H LYS A 37 -5.791 2.231 -5.007 1.00 0.00 H new ATOM 0 HA LYS A 37 -6.439 0.246 -2.920 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -8.517 1.664 -4.630 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.783 0.028 -4.059 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.019 1.092 -1.702 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -8.548 2.582 -2.457 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.780 1.948 -2.473 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -10.411 0.270 -2.818 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.406 0.260 -0.355 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -10.388 1.695 -0.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.613 -0.306 0.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -12.338 0.440 -0.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.387 -0.950 -1.091 1.00 0.00 H new ATOM 489 N PHE A 38 -6.558 -1.512 -4.841 1.00 0.00 N ATOM 490 CA PHE A 38 -6.237 -2.470 -5.936 1.00 0.00 C ATOM 491 C PHE A 38 -7.384 -2.500 -6.942 1.00 0.00 C ATOM 492 O PHE A 38 -8.500 -2.858 -6.621 1.00 0.00 O ATOM 493 CB PHE A 38 -6.045 -3.872 -5.356 1.00 0.00 C ATOM 494 CG PHE A 38 -4.624 -4.067 -4.858 1.00 0.00 C ATOM 495 CD1 PHE A 38 -3.632 -3.097 -5.089 1.00 0.00 C ATOM 496 CD2 PHE A 38 -4.299 -5.238 -4.162 1.00 0.00 C ATOM 497 CE1 PHE A 38 -2.329 -3.305 -4.623 1.00 0.00 C ATOM 498 CE2 PHE A 38 -2.994 -5.444 -3.699 1.00 0.00 C ATOM 499 CZ PHE A 38 -2.010 -4.478 -3.930 1.00 0.00 C ATOM 0 H PHE A 38 -6.904 -1.936 -3.980 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.320 -2.150 -6.432 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -6.746 -4.029 -4.536 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.273 -4.618 -6.117 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.876 -2.192 -5.626 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -5.058 -5.985 -3.982 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.568 -2.559 -4.799 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.747 -6.349 -3.164 1.00 0.00 H new ATOM 0 HZ PHE A 38 -1.003 -4.637 -3.573 1.00 0.00 H new ATOM 509 N SER A 39 -7.111 -2.138 -8.163 1.00 0.00 N ATOM 510 CA SER A 39 -8.173 -2.154 -9.202 1.00 0.00 C ATOM 511 C SER A 39 -8.839 -3.526 -9.202 1.00 0.00 C ATOM 512 O SER A 39 -8.526 -4.379 -8.396 1.00 0.00 O ATOM 513 CB SER A 39 -7.548 -1.896 -10.575 1.00 0.00 C ATOM 514 OG SER A 39 -7.159 -3.136 -11.153 1.00 0.00 O ATOM 0 H SER A 39 -6.194 -1.831 -8.486 1.00 0.00 H new ATOM 0 HA SER A 39 -8.911 -1.380 -8.989 1.00 0.00 H new ATOM 0 HB2 SER A 39 -8.262 -1.387 -11.223 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.683 -1.240 -10.477 1.00 0.00 H new ATOM 0 HG SER A 39 -6.515 -3.583 -10.565 1.00 0.00 H new ATOM 520 N ARG A 40 -9.751 -3.753 -10.100 1.00 0.00 N ATOM 521 CA ARG A 40 -10.424 -5.070 -10.148 1.00 0.00 C ATOM 522 C ARG A 40 -9.772 -5.928 -11.233 1.00 0.00 C ATOM 523 O ARG A 40 -9.512 -5.464 -12.325 1.00 0.00 O ATOM 524 CB ARG A 40 -11.902 -4.879 -10.469 1.00 0.00 C ATOM 525 CG ARG A 40 -12.690 -4.663 -9.175 1.00 0.00 C ATOM 526 CD ARG A 40 -14.020 -3.977 -9.498 1.00 0.00 C ATOM 527 NE ARG A 40 -14.509 -3.248 -8.294 1.00 0.00 N ATOM 528 CZ ARG A 40 -15.717 -2.755 -8.275 1.00 0.00 C ATOM 529 NH1 ARG A 40 -16.179 -2.114 -9.314 1.00 0.00 N ATOM 530 NH2 ARG A 40 -16.466 -2.903 -7.216 1.00 0.00 N ATOM 0 H ARG A 40 -10.058 -3.081 -10.803 1.00 0.00 H new ATOM 0 HA ARG A 40 -10.328 -5.565 -9.181 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -12.032 -4.023 -11.132 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -12.285 -5.752 -10.997 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -12.871 -5.619 -8.683 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -12.112 -4.052 -8.482 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -13.891 -3.283 -10.329 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -14.756 -4.717 -9.812 1.00 0.00 H new ATOM 0 HE ARG A 40 -13.899 -3.134 -7.484 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -15.595 -1.998 -10.143 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -17.124 -1.729 -9.297 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -16.107 -3.404 -6.403 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -17.410 -2.518 -7.201 1.00 0.00 H new ATOM 544 N ALA A 41 -9.503 -7.173 -10.942 1.00 0.00 N ATOM 545 CA ALA A 41 -8.870 -8.060 -11.957 1.00 0.00 C ATOM 546 C ALA A 41 -9.540 -7.837 -13.312 1.00 0.00 C ATOM 547 O ALA A 41 -10.566 -7.191 -13.412 1.00 0.00 O ATOM 548 CB ALA A 41 -9.038 -9.521 -11.535 1.00 0.00 C ATOM 0 H ALA A 41 -9.695 -7.614 -10.042 1.00 0.00 H new ATOM 0 HA ALA A 41 -7.808 -7.827 -12.034 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.575 -10.170 -12.278 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -8.560 -9.678 -10.568 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -10.099 -9.758 -11.458 1.00 0.00 H new ATOM 554 N GLY A 42 -8.968 -8.353 -14.362 1.00 0.00 N ATOM 555 CA GLY A 42 -9.574 -8.142 -15.699 1.00 0.00 C ATOM 556 C GLY A 42 -9.449 -6.658 -16.055 1.00 0.00 C ATOM 557 O GLY A 42 -10.108 -6.163 -16.946 1.00 0.00 O ATOM 0 H GLY A 42 -8.112 -8.908 -14.351 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -9.069 -8.755 -16.446 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -10.621 -8.444 -15.693 1.00 0.00 H new ATOM 561 N LYS A 43 -8.602 -5.945 -15.355 1.00 0.00 N ATOM 562 CA LYS A 43 -8.427 -4.494 -15.642 1.00 0.00 C ATOM 563 C LYS A 43 -7.456 -4.329 -16.809 1.00 0.00 C ATOM 564 O LYS A 43 -6.378 -4.871 -16.802 1.00 0.00 O ATOM 565 CB LYS A 43 -7.865 -3.793 -14.393 1.00 0.00 C ATOM 566 CG LYS A 43 -7.140 -2.497 -14.785 1.00 0.00 C ATOM 567 CD LYS A 43 -8.158 -1.474 -15.292 1.00 0.00 C ATOM 568 CE LYS A 43 -7.474 -0.117 -15.459 1.00 0.00 C ATOM 569 NZ LYS A 43 -7.716 0.395 -16.839 1.00 0.00 N ATOM 0 H LYS A 43 -8.025 -6.309 -14.597 1.00 0.00 H new ATOM 0 HA LYS A 43 -9.387 -4.048 -15.903 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -8.675 -3.568 -13.699 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -7.176 -4.459 -13.874 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -6.602 -2.095 -13.926 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -6.399 -2.702 -15.558 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -8.577 -1.802 -16.243 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -8.988 -1.391 -14.590 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -7.860 0.590 -14.724 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -6.403 -0.212 -15.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -7.464 1.403 -16.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -7.133 -0.139 -17.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -8.721 0.279 -17.081 1.00 0.00 H new ATOM 583 N ILE A 44 -7.812 -3.579 -17.809 1.00 0.00 N ATOM 584 CA ILE A 44 -6.878 -3.406 -18.952 1.00 0.00 C ATOM 585 C ILE A 44 -5.791 -2.390 -18.587 1.00 0.00 C ATOM 586 O ILE A 44 -6.015 -1.195 -18.576 1.00 0.00 O ATOM 587 CB ILE A 44 -7.663 -2.957 -20.191 1.00 0.00 C ATOM 588 CG1 ILE A 44 -7.928 -4.175 -21.070 1.00 0.00 C ATOM 589 CG2 ILE A 44 -6.864 -1.933 -21.000 1.00 0.00 C ATOM 590 CD1 ILE A 44 -6.592 -4.818 -21.439 1.00 0.00 C ATOM 0 H ILE A 44 -8.700 -3.082 -17.886 1.00 0.00 H new ATOM 0 HA ILE A 44 -6.391 -4.355 -19.178 1.00 0.00 H new ATOM 0 HB ILE A 44 -8.598 -2.498 -19.868 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -8.558 -4.891 -20.542 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -8.466 -3.880 -21.971 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -7.441 -1.629 -21.874 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -6.658 -1.060 -20.380 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -5.923 -2.379 -21.323 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -6.769 -5.690 -22.068 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -5.979 -4.098 -21.982 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -6.073 -5.125 -20.531 1.00 0.00 H new ATOM 602 N CYS A 45 -4.611 -2.866 -18.307 1.00 0.00 N ATOM 603 CA CYS A 45 -3.493 -1.948 -17.964 1.00 0.00 C ATOM 604 C CYS A 45 -2.705 -1.632 -19.231 1.00 0.00 C ATOM 605 O CYS A 45 -1.918 -0.707 -19.273 1.00 0.00 O ATOM 606 CB CYS A 45 -2.572 -2.619 -16.957 1.00 0.00 C ATOM 607 SG CYS A 45 -2.850 -1.933 -15.327 1.00 0.00 S ATOM 0 H CYS A 45 -4.372 -3.858 -18.301 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.892 -1.030 -17.533 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -2.753 -3.694 -16.945 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -1.532 -2.475 -17.249 1.00 0.00 H new ATOM 612 N ARG A 46 -2.906 -2.400 -20.266 1.00 0.00 N ATOM 613 CA ARG A 46 -2.161 -2.151 -21.532 1.00 0.00 C ATOM 614 C ARG A 46 -3.044 -2.489 -22.736 1.00 0.00 C ATOM 615 O ARG A 46 -4.112 -3.051 -22.599 1.00 0.00 O ATOM 616 CB ARG A 46 -0.904 -3.022 -21.562 1.00 0.00 C ATOM 617 CG ARG A 46 0.333 -2.130 -21.683 1.00 0.00 C ATOM 618 CD ARG A 46 1.566 -2.904 -21.213 1.00 0.00 C ATOM 619 NE ARG A 46 2.655 -1.945 -20.875 1.00 0.00 N ATOM 620 CZ ARG A 46 3.362 -1.396 -21.825 1.00 0.00 C ATOM 621 NH1 ARG A 46 3.021 -1.562 -23.075 1.00 0.00 N ATOM 622 NH2 ARG A 46 4.413 -0.682 -21.527 1.00 0.00 N ATOM 0 H ARG A 46 -3.553 -3.188 -20.290 1.00 0.00 H new ATOM 0 HA ARG A 46 -1.881 -1.099 -21.580 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -0.844 -3.624 -20.655 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -0.949 -3.715 -22.402 1.00 0.00 H new ATOM 0 HG2 ARG A 46 0.464 -1.809 -22.716 1.00 0.00 H new ATOM 0 HG3 ARG A 46 0.205 -1.229 -21.083 1.00 0.00 H new ATOM 0 HD2 ARG A 46 1.318 -3.511 -20.342 1.00 0.00 H new ATOM 0 HD3 ARG A 46 1.899 -3.588 -21.994 1.00 0.00 H new ATOM 0 HE ARG A 46 2.848 -1.717 -19.900 1.00 0.00 H new ATOM 0 HH11 ARG A 46 2.201 -2.121 -23.310 1.00 0.00 H new ATOM 0 HH12 ARG A 46 3.575 -1.132 -23.816 1.00 0.00 H new ATOM 0 HH21 ARG A 46 4.682 -0.553 -20.552 1.00 0.00 H new ATOM 0 HH22 ARG A 46 4.965 -0.253 -22.269 1.00 0.00 H new ATOM 636 N ILE A 47 -2.602 -2.148 -23.917 1.00 0.00 N ATOM 637 CA ILE A 47 -3.409 -2.446 -25.132 1.00 0.00 C ATOM 638 C ILE A 47 -2.547 -3.203 -26.146 1.00 0.00 C ATOM 639 O ILE A 47 -1.351 -3.007 -26.228 1.00 0.00 O ATOM 640 CB ILE A 47 -3.891 -1.136 -25.754 1.00 0.00 C ATOM 641 CG1 ILE A 47 -4.801 -1.442 -26.946 1.00 0.00 C ATOM 642 CG2 ILE A 47 -2.686 -0.326 -26.230 1.00 0.00 C ATOM 643 CD1 ILE A 47 -6.177 -1.880 -26.441 1.00 0.00 C ATOM 0 H ILE A 47 -1.715 -1.675 -24.091 1.00 0.00 H new ATOM 0 HA ILE A 47 -4.268 -3.058 -24.857 1.00 0.00 H new ATOM 0 HB ILE A 47 -4.445 -0.563 -25.011 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -4.898 -0.559 -27.578 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -4.361 -2.227 -27.560 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -3.028 0.609 -26.674 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -2.036 -0.109 -25.382 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -2.133 -0.900 -26.974 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -6.824 -2.098 -27.291 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -6.071 -2.774 -25.827 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -6.617 -1.081 -25.845 1.00 0.00 H new ATOM 655 N ALA A 48 -3.148 -4.070 -26.914 1.00 0.00 N ATOM 656 CA ALA A 48 -2.376 -4.846 -27.919 1.00 0.00 C ATOM 657 C ALA A 48 -2.762 -4.400 -29.331 1.00 0.00 C ATOM 658 O ALA A 48 -3.925 -4.343 -29.677 1.00 0.00 O ATOM 659 CB ALA A 48 -2.682 -6.334 -27.744 1.00 0.00 C ATOM 0 H ALA A 48 -4.147 -4.274 -26.886 1.00 0.00 H new ATOM 0 HA ALA A 48 -1.310 -4.671 -27.774 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -2.119 -6.910 -28.478 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -2.397 -6.648 -26.740 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -3.749 -6.506 -27.889 1.00 0.00 H new ATOM 665 N LYS A 49 -1.792 -4.087 -30.152 1.00 0.00 N ATOM 666 CA LYS A 49 -2.108 -3.651 -31.543 1.00 0.00 C ATOM 667 C LYS A 49 -1.319 -4.494 -32.550 1.00 0.00 C ATOM 668 O LYS A 49 -1.463 -4.350 -33.748 1.00 0.00 O ATOM 669 CB LYS A 49 -1.762 -2.184 -31.725 1.00 0.00 C ATOM 670 CG LYS A 49 -0.245 -1.988 -31.653 1.00 0.00 C ATOM 671 CD LYS A 49 0.157 -0.790 -32.516 1.00 0.00 C ATOM 672 CE LYS A 49 1.138 -1.246 -33.599 1.00 0.00 C ATOM 673 NZ LYS A 49 2.271 -0.282 -33.676 1.00 0.00 N ATOM 0 H LYS A 49 -0.799 -4.115 -29.919 1.00 0.00 H new ATOM 0 HA LYS A 49 -3.175 -3.789 -31.717 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.137 -1.830 -32.685 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -2.250 -1.589 -30.953 1.00 0.00 H new ATOM 0 HG2 LYS A 49 0.063 -1.825 -30.620 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.265 -2.887 -31.999 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -0.727 -0.346 -32.975 1.00 0.00 H new ATOM 0 HD3 LYS A 49 0.616 -0.020 -31.896 1.00 0.00 H new ATOM 0 HE2 LYS A 49 1.510 -2.245 -33.371 1.00 0.00 H new ATOM 0 HE3 LYS A 49 0.631 -1.307 -34.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 2.939 -0.590 -34.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 1.907 0.663 -33.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.759 -0.246 -32.758 1.00 0.00 H new ATOM 687 N GLY A 50 -0.512 -5.390 -32.069 1.00 0.00 N ATOM 688 CA GLY A 50 0.258 -6.288 -32.965 1.00 0.00 C ATOM 689 C GLY A 50 -0.149 -7.692 -32.550 1.00 0.00 C ATOM 690 O GLY A 50 -1.123 -8.233 -33.027 1.00 0.00 O ATOM 0 H GLY A 50 -0.350 -5.541 -31.073 1.00 0.00 H new ATOM 0 HA2 GLY A 50 0.021 -6.101 -34.012 1.00 0.00 H new ATOM 0 HA3 GLY A 50 1.331 -6.137 -32.849 1.00 0.00 H new ATOM 694 N ASP A 51 0.528 -8.242 -31.592 1.00 0.00 N ATOM 695 CA ASP A 51 0.115 -9.554 -31.058 1.00 0.00 C ATOM 696 C ASP A 51 -1.203 -9.284 -30.362 1.00 0.00 C ATOM 697 O ASP A 51 -1.610 -8.144 -30.281 1.00 0.00 O ATOM 698 CB ASP A 51 1.116 -10.022 -30.022 1.00 0.00 C ATOM 699 CG ASP A 51 1.964 -11.163 -30.586 1.00 0.00 C ATOM 700 OD1 ASP A 51 1.971 -11.327 -31.795 1.00 0.00 O ATOM 701 OD2 ASP A 51 2.595 -11.851 -29.800 1.00 0.00 O ATOM 0 H ASP A 51 1.355 -7.835 -31.154 1.00 0.00 H new ATOM 0 HA ASP A 51 0.044 -10.312 -31.839 1.00 0.00 H new ATOM 0 HB2 ASP A 51 1.759 -9.193 -29.726 1.00 0.00 H new ATOM 0 HB3 ASP A 51 0.594 -10.356 -29.126 1.00 0.00 H new ATOM 706 N TRP A 52 -1.885 -10.255 -29.835 1.00 0.00 N ATOM 707 CA TRP A 52 -3.146 -9.879 -29.165 1.00 0.00 C ATOM 708 C TRP A 52 -3.468 -10.777 -27.982 1.00 0.00 C ATOM 709 O TRP A 52 -3.804 -11.939 -28.100 1.00 0.00 O ATOM 710 CB TRP A 52 -4.255 -9.828 -30.195 1.00 0.00 C ATOM 711 CG TRP A 52 -4.002 -8.593 -30.994 1.00 0.00 C ATOM 712 CD1 TRP A 52 -4.029 -7.334 -30.497 1.00 0.00 C ATOM 713 CD2 TRP A 52 -3.594 -8.465 -32.382 1.00 0.00 C ATOM 714 NE1 TRP A 52 -3.737 -6.448 -31.502 1.00 0.00 N ATOM 715 CE2 TRP A 52 -3.455 -7.091 -32.680 1.00 0.00 C ATOM 716 CE3 TRP A 52 -3.357 -9.390 -33.409 1.00 0.00 C ATOM 717 CZ2 TRP A 52 -3.093 -6.646 -33.938 1.00 0.00 C ATOM 718 CZ3 TRP A 52 -2.979 -8.944 -34.686 1.00 0.00 C ATOM 719 CH2 TRP A 52 -2.849 -7.571 -34.950 1.00 0.00 C ATOM 0 H TRP A 52 -1.639 -11.245 -29.837 1.00 0.00 H new ATOM 0 HA TRP A 52 -3.036 -8.886 -28.730 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -4.243 -10.715 -30.829 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -5.234 -9.792 -29.716 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -4.246 -7.070 -29.473 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -3.730 -5.434 -31.387 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -3.465 -10.447 -33.218 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -3.000 -5.588 -34.135 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -2.787 -9.662 -35.470 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -2.561 -7.233 -35.935 1.00 0.00 H new ATOM 730 N ASN A 53 -3.352 -10.181 -26.835 1.00 0.00 N ATOM 731 CA ASN A 53 -3.615 -10.846 -25.539 1.00 0.00 C ATOM 732 C ASN A 53 -3.351 -9.776 -24.484 1.00 0.00 C ATOM 733 O ASN A 53 -2.339 -9.779 -23.812 1.00 0.00 O ATOM 734 CB ASN A 53 -2.667 -12.032 -25.347 1.00 0.00 C ATOM 735 CG ASN A 53 -3.484 -13.316 -25.197 1.00 0.00 C ATOM 736 OD1 ASN A 53 -4.474 -13.502 -25.876 1.00 0.00 O ATOM 737 ND2 ASN A 53 -3.110 -14.215 -24.328 1.00 0.00 N ATOM 0 H ASN A 53 -3.070 -9.205 -26.742 1.00 0.00 H new ATOM 0 HA ASN A 53 -4.630 -11.239 -25.478 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -1.993 -12.114 -26.199 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -2.047 -11.877 -24.464 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -3.649 -15.074 -24.219 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -2.279 -14.059 -23.758 1.00 0.00 H new ATOM 744 N ASP A 54 -4.236 -8.822 -24.388 1.00 0.00 N ATOM 745 CA ASP A 54 -4.031 -7.696 -23.440 1.00 0.00 C ATOM 746 C ASP A 54 -3.846 -8.215 -22.018 1.00 0.00 C ATOM 747 O ASP A 54 -4.485 -9.157 -21.592 1.00 0.00 O ATOM 748 CB ASP A 54 -5.244 -6.773 -23.488 1.00 0.00 C ATOM 749 CG ASP A 54 -4.816 -5.390 -23.983 1.00 0.00 C ATOM 750 OD1 ASP A 54 -3.672 -5.031 -23.764 1.00 0.00 O ATOM 751 OD2 ASP A 54 -5.642 -4.713 -24.574 1.00 0.00 O ATOM 0 H ASP A 54 -5.098 -8.776 -24.931 1.00 0.00 H new ATOM 0 HA ASP A 54 -3.133 -7.151 -23.731 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -6.004 -7.188 -24.150 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -5.693 -6.693 -22.498 1.00 0.00 H new ATOM 756 N ASP A 55 -2.967 -7.591 -21.284 1.00 0.00 N ATOM 757 CA ASP A 55 -2.714 -8.021 -19.882 1.00 0.00 C ATOM 758 C ASP A 55 -3.744 -7.373 -18.960 1.00 0.00 C ATOM 759 O ASP A 55 -3.821 -6.166 -18.850 1.00 0.00 O ATOM 760 CB ASP A 55 -1.312 -7.587 -19.462 1.00 0.00 C ATOM 761 CG ASP A 55 -0.474 -8.820 -19.121 1.00 0.00 C ATOM 762 OD1 ASP A 55 -0.864 -9.547 -18.223 1.00 0.00 O ATOM 763 OD2 ASP A 55 0.544 -9.017 -19.764 1.00 0.00 O ATOM 0 H ASP A 55 -2.410 -6.796 -21.598 1.00 0.00 H new ATOM 0 HA ASP A 55 -2.794 -9.106 -19.813 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -0.838 -7.024 -20.266 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -1.369 -6.923 -18.599 1.00 0.00 H new ATOM 768 N ARG A 56 -4.538 -8.163 -18.295 1.00 0.00 N ATOM 769 CA ARG A 56 -5.560 -7.584 -17.383 1.00 0.00 C ATOM 770 C ARG A 56 -5.103 -7.742 -15.930 1.00 0.00 C ATOM 771 O ARG A 56 -4.971 -8.842 -15.433 1.00 0.00 O ATOM 772 CB ARG A 56 -6.885 -8.308 -17.578 1.00 0.00 C ATOM 773 CG ARG A 56 -7.180 -8.459 -19.071 1.00 0.00 C ATOM 774 CD ARG A 56 -8.532 -7.818 -19.384 1.00 0.00 C ATOM 775 NE ARG A 56 -8.759 -7.821 -20.856 1.00 0.00 N ATOM 776 CZ ARG A 56 -8.913 -8.951 -21.490 1.00 0.00 C ATOM 777 NH1 ARG A 56 -10.016 -9.634 -21.348 1.00 0.00 N ATOM 778 NH2 ARG A 56 -7.965 -9.399 -22.266 1.00 0.00 N ATOM 0 H ARG A 56 -4.523 -9.182 -18.343 1.00 0.00 H new ATOM 0 HA ARG A 56 -5.686 -6.525 -17.610 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -6.846 -9.289 -17.105 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -7.688 -7.752 -17.094 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -6.394 -7.984 -19.659 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -7.192 -9.513 -19.347 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -9.330 -8.365 -18.882 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -8.558 -6.797 -19.004 1.00 0.00 H new ATOM 0 HE ARG A 56 -8.794 -6.940 -21.368 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -10.758 -9.284 -20.741 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -10.136 -10.517 -21.844 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -7.103 -8.866 -22.377 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -8.086 -10.282 -22.761 1.00 0.00 H new ATOM 792 N CYS A 57 -4.855 -6.656 -15.244 1.00 0.00 N ATOM 793 CA CYS A 57 -4.405 -6.767 -13.829 1.00 0.00 C ATOM 794 C CYS A 57 -5.260 -7.794 -13.106 1.00 0.00 C ATOM 795 O CYS A 57 -6.386 -8.055 -13.486 1.00 0.00 O ATOM 796 CB CYS A 57 -4.529 -5.420 -13.116 1.00 0.00 C ATOM 797 SG CYS A 57 -3.046 -4.455 -13.471 1.00 0.00 S ATOM 0 H CYS A 57 -4.944 -5.705 -15.601 1.00 0.00 H new ATOM 0 HA CYS A 57 -3.360 -7.076 -13.820 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -5.418 -4.890 -13.457 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -4.638 -5.567 -12.042 1.00 0.00 H new ATOM 802 N THR A 58 -4.724 -8.375 -12.071 1.00 0.00 N ATOM 803 CA THR A 58 -5.479 -9.398 -11.300 1.00 0.00 C ATOM 804 C THR A 58 -6.204 -8.720 -10.131 1.00 0.00 C ATOM 805 O THR A 58 -6.218 -7.511 -10.019 1.00 0.00 O ATOM 806 CB THR A 58 -4.489 -10.444 -10.775 1.00 0.00 C ATOM 807 OG1 THR A 58 -3.954 -10.008 -9.534 1.00 0.00 O ATOM 808 CG2 THR A 58 -3.350 -10.621 -11.784 1.00 0.00 C ATOM 0 H THR A 58 -3.785 -8.182 -11.723 1.00 0.00 H new ATOM 0 HA THR A 58 -6.218 -9.884 -11.937 1.00 0.00 H new ATOM 0 HB THR A 58 -5.005 -11.394 -10.637 1.00 0.00 H new ATOM 0 HG1 THR A 58 -3.322 -10.677 -9.197 1.00 0.00 H new ATOM 0 HG21 THR A 58 -2.646 -11.365 -11.411 1.00 0.00 H new ATOM 0 HG22 THR A 58 -3.758 -10.954 -12.738 1.00 0.00 H new ATOM 0 HG23 THR A 58 -2.835 -9.670 -11.922 1.00 0.00 H new ATOM 816 N GLY A 59 -6.816 -9.485 -9.266 1.00 0.00 N ATOM 817 CA GLY A 59 -7.549 -8.874 -8.118 1.00 0.00 C ATOM 818 C GLY A 59 -6.588 -8.614 -6.954 1.00 0.00 C ATOM 819 O GLY A 59 -6.957 -8.029 -5.955 1.00 0.00 O ATOM 0 H GLY A 59 -6.840 -10.504 -9.304 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -8.014 -7.939 -8.431 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -8.352 -9.537 -7.795 1.00 0.00 H new ATOM 823 N GLN A 60 -5.363 -9.044 -7.069 1.00 0.00 N ATOM 824 CA GLN A 60 -4.389 -8.819 -5.961 1.00 0.00 C ATOM 825 C GLN A 60 -3.149 -8.101 -6.500 1.00 0.00 C ATOM 826 O GLN A 60 -2.108 -8.092 -5.871 1.00 0.00 O ATOM 827 CB GLN A 60 -3.974 -10.167 -5.365 1.00 0.00 C ATOM 828 CG GLN A 60 -5.222 -10.953 -4.957 1.00 0.00 C ATOM 829 CD GLN A 60 -4.828 -12.387 -4.597 1.00 0.00 C ATOM 830 OE1 GLN A 60 -3.614 -12.635 -4.184 1.00 0.00 O flip ATOM 831 NE2 GLN A 60 -5.633 -13.292 -4.691 1.00 0.00 N flip ATOM 0 H GLN A 60 -4.993 -9.541 -7.880 1.00 0.00 H new ATOM 0 HA GLN A 60 -4.857 -8.205 -5.191 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -3.396 -10.736 -6.093 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -3.331 -10.011 -4.499 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -5.705 -10.473 -4.106 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -5.945 -10.957 -5.773 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -6.581 -13.100 -5.013 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -5.361 -14.244 -4.447 1.00 0.00 H new ATOM 840 N SER A 61 -3.243 -7.505 -7.658 1.00 0.00 N ATOM 841 CA SER A 61 -2.058 -6.798 -8.225 1.00 0.00 C ATOM 842 C SER A 61 -2.354 -5.301 -8.358 1.00 0.00 C ATOM 843 O SER A 61 -3.486 -4.869 -8.276 1.00 0.00 O ATOM 844 CB SER A 61 -1.728 -7.376 -9.601 1.00 0.00 C ATOM 845 OG SER A 61 -0.721 -6.581 -10.214 1.00 0.00 O ATOM 0 H SER A 61 -4.085 -7.477 -8.234 1.00 0.00 H new ATOM 0 HA SER A 61 -1.208 -6.936 -7.557 1.00 0.00 H new ATOM 0 HB2 SER A 61 -1.385 -8.406 -9.503 1.00 0.00 H new ATOM 0 HB3 SER A 61 -2.622 -7.395 -10.224 1.00 0.00 H new ATOM 0 HG SER A 61 -0.505 -6.949 -11.096 1.00 0.00 H new ATOM 851 N ALA A 62 -1.335 -4.511 -8.561 1.00 0.00 N ATOM 852 CA ALA A 62 -1.532 -3.038 -8.702 1.00 0.00 C ATOM 853 C ALA A 62 -0.720 -2.534 -9.889 1.00 0.00 C ATOM 854 O ALA A 62 -1.132 -1.637 -10.581 1.00 0.00 O ATOM 855 CB ALA A 62 -1.068 -2.344 -7.427 1.00 0.00 C ATOM 0 H ALA A 62 -0.367 -4.824 -8.636 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.587 -2.820 -8.868 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -1.210 -1.268 -7.526 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -1.649 -2.711 -6.581 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -0.012 -2.557 -7.261 1.00 0.00 H new ATOM 861 N ASP A 63 0.413 -3.113 -10.162 1.00 0.00 N ATOM 862 CA ASP A 63 1.178 -2.657 -11.351 1.00 0.00 C ATOM 863 C ASP A 63 0.714 -3.501 -12.521 1.00 0.00 C ATOM 864 O ASP A 63 -0.241 -4.243 -12.410 1.00 0.00 O ATOM 865 CB ASP A 63 2.671 -2.832 -11.160 1.00 0.00 C ATOM 866 CG ASP A 63 3.098 -2.226 -9.823 1.00 0.00 C ATOM 867 OD1 ASP A 63 2.673 -1.119 -9.535 1.00 0.00 O ATOM 868 OD2 ASP A 63 3.841 -2.878 -9.109 1.00 0.00 O ATOM 0 H ASP A 63 0.837 -3.869 -9.624 1.00 0.00 H new ATOM 0 HA ASP A 63 1.000 -1.595 -11.518 1.00 0.00 H new ATOM 0 HB2 ASP A 63 2.929 -3.891 -11.188 1.00 0.00 H new ATOM 0 HB3 ASP A 63 3.210 -2.351 -11.976 1.00 0.00 H new ATOM 873 N CYS A 64 1.336 -3.388 -13.654 1.00 0.00 N ATOM 874 CA CYS A 64 0.853 -4.185 -14.812 1.00 0.00 C ATOM 875 C CYS A 64 2.017 -4.560 -15.714 1.00 0.00 C ATOM 876 O CYS A 64 2.871 -3.747 -16.002 1.00 0.00 O ATOM 877 CB CYS A 64 -0.182 -3.360 -15.587 1.00 0.00 C ATOM 878 SG CYS A 64 -1.087 -2.288 -14.431 1.00 0.00 S ATOM 0 H CYS A 64 2.144 -2.791 -13.830 1.00 0.00 H new ATOM 0 HA CYS A 64 0.390 -5.105 -14.456 1.00 0.00 H new ATOM 0 HB2 CYS A 64 0.313 -2.757 -16.348 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -0.876 -4.021 -16.106 1.00 0.00 H new ATOM 883 N PRO A 65 2.012 -5.800 -16.129 1.00 0.00 N ATOM 884 CA PRO A 65 3.060 -6.336 -16.998 1.00 0.00 C ATOM 885 C PRO A 65 2.831 -5.891 -18.445 1.00 0.00 C ATOM 886 O PRO A 65 2.068 -4.983 -18.712 1.00 0.00 O ATOM 887 CB PRO A 65 2.895 -7.848 -16.854 1.00 0.00 C ATOM 888 CG PRO A 65 1.451 -8.102 -16.375 1.00 0.00 C ATOM 889 CD PRO A 65 0.957 -6.783 -15.774 1.00 0.00 C ATOM 0 HA PRO A 65 4.061 -5.994 -16.734 1.00 0.00 H new ATOM 0 HB2 PRO A 65 3.079 -8.348 -17.805 1.00 0.00 H new ATOM 0 HB3 PRO A 65 3.614 -8.248 -16.139 1.00 0.00 H new ATOM 0 HG2 PRO A 65 0.816 -8.413 -17.204 1.00 0.00 H new ATOM 0 HG3 PRO A 65 1.422 -8.901 -15.634 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -0.010 -6.495 -16.187 1.00 0.00 H new ATOM 0 HD3 PRO A 65 0.832 -6.860 -14.694 1.00 0.00 H new ATOM 897 N ARG A 66 3.482 -6.522 -19.383 1.00 0.00 N ATOM 898 CA ARG A 66 3.298 -6.135 -20.804 1.00 0.00 C ATOM 899 C ARG A 66 3.288 -7.390 -21.680 1.00 0.00 C ATOM 900 O ARG A 66 3.400 -8.498 -21.196 1.00 0.00 O ATOM 901 CB ARG A 66 4.440 -5.213 -21.237 1.00 0.00 C ATOM 902 CG ARG A 66 5.784 -5.888 -20.950 1.00 0.00 C ATOM 903 CD ARG A 66 6.718 -5.702 -22.148 1.00 0.00 C ATOM 904 NE ARG A 66 7.994 -6.436 -21.903 1.00 0.00 N ATOM 905 CZ ARG A 66 8.983 -6.326 -22.749 1.00 0.00 C ATOM 906 NH1 ARG A 66 9.215 -5.185 -23.338 1.00 0.00 N ATOM 907 NH2 ARG A 66 9.740 -7.358 -23.005 1.00 0.00 N ATOM 0 H ARG A 66 4.134 -7.290 -19.223 1.00 0.00 H new ATOM 0 HA ARG A 66 2.349 -5.610 -20.916 1.00 0.00 H new ATOM 0 HB2 ARG A 66 4.355 -4.987 -22.300 1.00 0.00 H new ATOM 0 HB3 ARG A 66 4.377 -4.265 -20.704 1.00 0.00 H new ATOM 0 HG2 ARG A 66 6.234 -5.459 -20.055 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.635 -6.950 -20.754 1.00 0.00 H new ATOM 0 HD2 ARG A 66 6.241 -6.073 -23.055 1.00 0.00 H new ATOM 0 HD3 ARG A 66 6.920 -4.642 -22.304 1.00 0.00 H new ATOM 0 HE ARG A 66 8.094 -7.023 -21.075 1.00 0.00 H new ATOM 0 HH11 ARG A 66 8.624 -4.378 -23.138 1.00 0.00 H new ATOM 0 HH12 ARG A 66 9.988 -5.100 -23.999 1.00 0.00 H new ATOM 0 HH21 ARG A 66 9.559 -8.250 -22.544 1.00 0.00 H new ATOM 0 HH22 ARG A 66 10.512 -7.273 -23.666 1.00 0.00 H new ATOM 921 N TYR A 67 3.155 -7.224 -22.968 1.00 0.00 N ATOM 922 CA TYR A 67 3.138 -8.406 -23.873 1.00 0.00 C ATOM 923 C TYR A 67 3.056 -7.936 -25.328 1.00 0.00 C ATOM 924 O TYR A 67 3.928 -8.212 -26.126 1.00 0.00 O ATOM 925 CB TYR A 67 1.928 -9.281 -23.551 1.00 0.00 C ATOM 926 CG TYR A 67 2.390 -10.677 -23.209 1.00 0.00 C ATOM 927 CD1 TYR A 67 3.280 -11.348 -24.058 1.00 0.00 C ATOM 928 CD2 TYR A 67 1.927 -11.302 -22.046 1.00 0.00 C ATOM 929 CE1 TYR A 67 3.706 -12.642 -23.740 1.00 0.00 C ATOM 930 CE2 TYR A 67 2.353 -12.597 -21.730 1.00 0.00 C ATOM 931 CZ TYR A 67 3.243 -13.268 -22.577 1.00 0.00 C ATOM 932 OH TYR A 67 3.663 -14.545 -22.265 1.00 0.00 O ATOM 0 H TYR A 67 3.057 -6.321 -23.432 1.00 0.00 H new ATOM 0 HA TYR A 67 4.051 -8.984 -23.729 1.00 0.00 H new ATOM 0 HB2 TYR A 67 1.371 -8.856 -22.716 1.00 0.00 H new ATOM 0 HB3 TYR A 67 1.250 -9.310 -24.404 1.00 0.00 H new ATOM 0 HD1 TYR A 67 3.637 -10.867 -24.957 1.00 0.00 H new ATOM 0 HD2 TYR A 67 1.241 -10.785 -21.392 1.00 0.00 H new ATOM 0 HE1 TYR A 67 4.393 -13.159 -24.393 1.00 0.00 H new ATOM 0 HE2 TYR A 67 1.995 -13.079 -20.832 1.00 0.00 H new ATOM 0 HH TYR A 67 3.248 -14.830 -21.424 1.00 0.00 H new ATOM 942 N HIS A 68 2.015 -7.230 -25.679 1.00 0.00 N ATOM 943 CA HIS A 68 1.884 -6.746 -27.084 1.00 0.00 C ATOM 944 C HIS A 68 1.690 -5.227 -27.079 1.00 0.00 C ATOM 945 O HIS A 68 2.460 -4.553 -26.413 1.00 0.00 O ATOM 946 CB HIS A 68 0.681 -7.411 -27.770 1.00 0.00 C ATOM 947 CG HIS A 68 0.260 -8.641 -27.008 1.00 0.00 C ATOM 948 ND1 HIS A 68 0.984 -9.822 -27.052 1.00 0.00 N ATOM 949 CD2 HIS A 68 -0.808 -8.888 -26.180 1.00 0.00 C ATOM 950 CE1 HIS A 68 0.350 -10.717 -26.274 1.00 0.00 C ATOM 951 NE2 HIS A 68 -0.748 -10.200 -25.718 1.00 0.00 N ATOM 952 OXT HIS A 68 0.776 -4.764 -27.741 1.00 0.00 O ATOM 0 H HIS A 68 1.251 -6.968 -25.056 1.00 0.00 H new ATOM 0 HA HIS A 68 2.789 -7.004 -27.633 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -0.149 -6.707 -27.826 1.00 0.00 H new ATOM 0 HB3 HIS A 68 0.940 -7.680 -28.794 1.00 0.00 H new ATOM 0 HD1 HIS A 68 1.842 -9.983 -27.579 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -1.577 -8.173 -25.926 1.00 0.00 H new ATOM 0 HE1 HIS A 68 0.688 -11.731 -26.118 1.00 0.00 H new