USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 359 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 44 SER OG : rot -86:sc= 0.957 USER MOD Set 1.2: A 47 THR OG1 : rot -115:sc= 1.41 USER MOD Set 2.1: A 33 ASN : amide:sc= -1.64 K(o=-1.2,f=-8.5!) USER MOD Set 2.2: A 36 ASN : amide:sc= 0.394 K(o=-1.2,f=-2) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot -118:sc= -2.51! USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0555 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.908 K(o=-0.91,f=-3.4!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 170:sc= 0.245 USER MOD Single : A 31 TYR OH : rot 130:sc= -3.78! USER MOD Single : A 34 LYS NZ :NH3+ -156:sc= -0.0529 (180deg=-0.232) USER MOD Single : A 39 ASN : amide:sc= -4.66! C(o=-4.7!,f=-8.7!) USER MOD Single : A 45 ASN : amide:sc=-0.00616 K(o=-0.0062,f=-2!) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.129 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HD1:sc= -12.5! C(o=-13!,f=-22!) USER MOD Single : A 55 LYS NZ :NH3+ 174:sc= -0.403 (180deg=-0.469) USER MOD ----------------------------------------------------------------- ATOM 69 N VAL A 6 4.274 5.215 -1.702 1.00 0.00 N ATOM 70 CA VAL A 6 4.800 3.901 -2.167 1.00 0.00 C ATOM 71 C VAL A 6 4.501 3.728 -3.660 1.00 0.00 C ATOM 72 O VAL A 6 3.501 4.203 -4.161 1.00 0.00 O ATOM 73 CB VAL A 6 4.130 2.774 -1.378 1.00 0.00 C ATOM 74 CG1 VAL A 6 4.805 1.446 -1.718 1.00 0.00 C ATOM 75 CG2 VAL A 6 4.273 3.048 0.122 1.00 0.00 C ATOM 0 HA VAL A 6 5.878 3.865 -2.007 1.00 0.00 H new ATOM 0 HB VAL A 6 3.073 2.724 -1.640 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.329 0.642 -1.157 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.707 1.251 -2.786 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.861 1.497 -1.454 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.796 2.246 0.685 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.330 3.097 0.384 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.795 3.997 0.366 1.00 0.00 H new ATOM 85 N ASP A 7 5.359 3.050 -4.377 1.00 0.00 N ATOM 86 CA ASP A 7 5.119 2.849 -5.835 1.00 0.00 C ATOM 87 C ASP A 7 4.243 1.610 -6.043 1.00 0.00 C ATOM 88 O ASP A 7 4.525 0.546 -5.528 1.00 0.00 O ATOM 89 CB ASP A 7 6.459 2.652 -6.550 1.00 0.00 C ATOM 90 CG ASP A 7 6.240 2.684 -8.064 1.00 0.00 C ATOM 91 OD1 ASP A 7 5.514 1.837 -8.558 1.00 0.00 O ATOM 92 OD2 ASP A 7 6.804 3.556 -8.706 1.00 0.00 O ATOM 0 H ASP A 7 6.214 2.628 -4.016 1.00 0.00 H new ATOM 0 HA ASP A 7 4.613 3.724 -6.244 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.158 3.435 -6.257 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.904 1.701 -6.256 1.00 0.00 H new ATOM 97 N CYS A 8 3.177 1.741 -6.784 1.00 0.00 N ATOM 98 CA CYS A 8 2.281 0.577 -7.014 1.00 0.00 C ATOM 99 C CYS A 8 1.846 0.544 -8.483 1.00 0.00 C ATOM 100 O CYS A 8 0.685 0.358 -8.791 1.00 0.00 O ATOM 101 CB CYS A 8 1.053 0.719 -6.119 1.00 0.00 C ATOM 102 SG CYS A 8 1.574 1.254 -4.469 1.00 0.00 S ATOM 0 H CYS A 8 2.889 2.607 -7.240 1.00 0.00 H new ATOM 0 HA CYS A 8 2.807 -0.348 -6.779 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.359 1.443 -6.546 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.523 -0.231 -6.055 1.00 0.00 H new ATOM 107 N SER A 9 2.765 0.723 -9.391 1.00 0.00 N ATOM 108 CA SER A 9 2.400 0.705 -10.837 1.00 0.00 C ATOM 109 C SER A 9 2.519 -0.720 -11.387 1.00 0.00 C ATOM 110 O SER A 9 2.419 -0.943 -12.578 1.00 0.00 O ATOM 111 CB SER A 9 3.340 1.627 -11.611 1.00 0.00 C ATOM 112 OG SER A 9 2.690 2.870 -11.844 1.00 0.00 O ATOM 0 H SER A 9 3.753 0.881 -9.195 1.00 0.00 H new ATOM 0 HA SER A 9 1.372 1.050 -10.951 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.260 1.784 -11.048 1.00 0.00 H new ATOM 0 HB3 SER A 9 3.621 1.167 -12.558 1.00 0.00 H new ATOM 0 HG SER A 9 3.291 3.465 -12.339 1.00 0.00 H new ATOM 118 N GLU A 10 2.734 -1.684 -10.535 1.00 0.00 N ATOM 119 CA GLU A 10 2.861 -3.090 -11.018 1.00 0.00 C ATOM 120 C GLU A 10 1.747 -3.950 -10.413 1.00 0.00 C ATOM 121 O GLU A 10 1.696 -5.146 -10.616 1.00 0.00 O ATOM 122 CB GLU A 10 4.220 -3.655 -10.593 1.00 0.00 C ATOM 123 CG GLU A 10 5.340 -2.819 -11.214 1.00 0.00 C ATOM 124 CD GLU A 10 5.464 -1.493 -10.461 1.00 0.00 C ATOM 125 OE1 GLU A 10 5.383 -1.515 -9.245 1.00 0.00 O ATOM 126 OE2 GLU A 10 5.638 -0.477 -11.116 1.00 0.00 O ATOM 0 H GLU A 10 2.827 -1.561 -9.527 1.00 0.00 H new ATOM 0 HA GLU A 10 2.779 -3.103 -12.105 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.305 -3.646 -9.506 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.309 -4.694 -10.911 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.283 -3.364 -11.170 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.129 -2.633 -12.267 1.00 0.00 H new ATOM 133 N TYR A 11 0.860 -3.353 -9.666 1.00 0.00 N ATOM 134 CA TYR A 11 -0.235 -4.124 -9.045 1.00 0.00 C ATOM 135 C TYR A 11 -1.395 -4.257 -10.042 1.00 0.00 C ATOM 136 O TYR A 11 -1.472 -3.520 -11.006 1.00 0.00 O ATOM 137 CB TYR A 11 -0.666 -3.388 -7.776 1.00 0.00 C ATOM 138 CG TYR A 11 0.397 -3.605 -6.723 1.00 0.00 C ATOM 139 CD1 TYR A 11 1.637 -2.969 -6.852 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.154 -4.452 -5.634 1.00 0.00 C ATOM 141 CE1 TYR A 11 2.634 -3.174 -5.892 1.00 0.00 C ATOM 142 CE2 TYR A 11 1.153 -4.660 -4.673 1.00 0.00 C ATOM 143 CZ TYR A 11 2.394 -4.019 -4.802 1.00 0.00 C ATOM 144 OH TYR A 11 3.380 -4.222 -3.859 1.00 0.00 O ATOM 0 H TYR A 11 0.853 -2.354 -9.462 1.00 0.00 H new ATOM 0 HA TYR A 11 0.090 -5.131 -8.781 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.791 -2.324 -7.977 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.629 -3.762 -7.428 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.825 -2.319 -7.694 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.802 -4.944 -5.535 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.589 -2.680 -5.992 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.967 -5.314 -3.834 1.00 0.00 H new ATOM 0 HH TYR A 11 3.630 -5.170 -3.845 1.00 0.00 H new ATOM 154 N PRO A 12 -2.240 -5.224 -9.794 1.00 0.00 N ATOM 155 CA PRO A 12 -2.124 -6.102 -8.617 1.00 0.00 C ATOM 156 C PRO A 12 -0.979 -7.112 -8.766 1.00 0.00 C ATOM 157 O PRO A 12 -0.555 -7.443 -9.856 1.00 0.00 O ATOM 158 CB PRO A 12 -3.474 -6.821 -8.569 1.00 0.00 C ATOM 159 CG PRO A 12 -4.046 -6.759 -10.005 1.00 0.00 C ATOM 160 CD PRO A 12 -3.377 -5.549 -10.682 1.00 0.00 C ATOM 0 HA PRO A 12 -1.899 -5.543 -7.709 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.354 -7.854 -8.242 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.147 -6.339 -7.860 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.831 -7.678 -10.550 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.130 -6.645 -9.988 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.039 -5.792 -11.690 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.067 -4.710 -10.770 1.00 0.00 H new ATOM 168 N LYS A 13 -0.483 -7.594 -7.657 1.00 0.00 N ATOM 169 CA LYS A 13 0.634 -8.579 -7.683 1.00 0.00 C ATOM 170 C LYS A 13 0.073 -9.991 -7.475 1.00 0.00 C ATOM 171 O LYS A 13 -0.851 -10.179 -6.707 1.00 0.00 O ATOM 172 CB LYS A 13 1.603 -8.254 -6.546 1.00 0.00 C ATOM 173 CG LYS A 13 2.960 -7.841 -7.119 1.00 0.00 C ATOM 174 CD LYS A 13 3.950 -7.625 -5.972 1.00 0.00 C ATOM 175 CE LYS A 13 5.379 -7.636 -6.518 1.00 0.00 C ATOM 176 NZ LYS A 13 6.253 -6.807 -5.640 1.00 0.00 N ATOM 0 H LYS A 13 -0.810 -7.343 -6.724 1.00 0.00 H new ATOM 0 HA LYS A 13 1.149 -8.529 -8.642 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.199 -7.450 -5.931 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.721 -9.123 -5.898 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.332 -8.611 -7.795 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.858 -6.926 -7.703 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.747 -6.676 -5.477 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.830 -8.408 -5.223 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.755 -8.658 -6.562 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.394 -7.246 -7.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.225 -6.814 -6.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.898 -5.830 -5.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.247 -7.198 -4.676 1.00 0.00 H new ATOM 190 N PRO A 14 0.649 -10.946 -8.164 1.00 0.00 N ATOM 191 CA PRO A 14 0.227 -12.360 -8.072 1.00 0.00 C ATOM 192 C PRO A 14 0.804 -13.018 -6.815 1.00 0.00 C ATOM 193 O PRO A 14 0.811 -14.225 -6.677 1.00 0.00 O ATOM 194 CB PRO A 14 0.818 -12.990 -9.336 1.00 0.00 C ATOM 195 CG PRO A 14 1.995 -12.079 -9.764 1.00 0.00 C ATOM 196 CD PRO A 14 1.759 -10.707 -9.111 1.00 0.00 C ATOM 0 HA PRO A 14 -0.854 -12.479 -8.003 1.00 0.00 H new ATOM 0 HB2 PRO A 14 1.163 -14.005 -9.140 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.069 -13.055 -10.125 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.947 -12.501 -9.442 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.038 -11.988 -10.849 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.652 -10.351 -8.597 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.495 -9.952 -9.852 1.00 0.00 H new ATOM 204 N ALA A 15 1.288 -12.229 -5.902 1.00 0.00 N ATOM 205 CA ALA A 15 1.868 -12.790 -4.649 1.00 0.00 C ATOM 206 C ALA A 15 2.505 -11.656 -3.844 1.00 0.00 C ATOM 207 O ALA A 15 3.231 -10.841 -4.377 1.00 0.00 O ATOM 208 CB ALA A 15 2.935 -13.831 -4.997 1.00 0.00 C ATOM 0 H ALA A 15 1.308 -11.211 -5.968 1.00 0.00 H new ATOM 0 HA ALA A 15 1.082 -13.265 -4.061 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.358 -14.240 -4.079 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.483 -14.635 -5.578 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.725 -13.361 -5.582 1.00 0.00 H new ATOM 214 N CYS A 16 2.239 -11.589 -2.568 1.00 0.00 N ATOM 215 CA CYS A 16 2.831 -10.495 -1.748 1.00 0.00 C ATOM 216 C CYS A 16 4.057 -11.015 -0.991 1.00 0.00 C ATOM 217 O CYS A 16 4.141 -12.175 -0.639 1.00 0.00 O ATOM 218 CB CYS A 16 1.786 -9.969 -0.758 1.00 0.00 C ATOM 219 SG CYS A 16 0.312 -9.461 -1.671 1.00 0.00 S ATOM 0 H CYS A 16 1.641 -12.241 -2.060 1.00 0.00 H new ATOM 0 HA CYS A 16 3.141 -9.682 -2.404 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.532 -10.742 -0.033 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.190 -9.126 -0.197 1.00 0.00 H new ATOM 224 N THR A 17 5.011 -10.156 -0.746 1.00 0.00 N ATOM 225 CA THR A 17 6.246 -10.577 -0.019 1.00 0.00 C ATOM 226 C THR A 17 5.874 -11.340 1.240 1.00 0.00 C ATOM 227 O THR A 17 6.624 -12.145 1.757 1.00 0.00 O ATOM 228 CB THR A 17 7.038 -9.340 0.367 1.00 0.00 C ATOM 229 OG1 THR A 17 6.144 -8.246 0.550 1.00 0.00 O ATOM 230 CG2 THR A 17 8.041 -9.017 -0.735 1.00 0.00 C ATOM 0 H THR A 17 4.988 -9.174 -1.020 1.00 0.00 H new ATOM 0 HA THR A 17 6.842 -11.221 -0.666 1.00 0.00 H new ATOM 0 HB THR A 17 7.577 -9.521 1.297 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.652 -7.447 0.801 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.611 -8.129 -0.460 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.721 -9.859 -0.866 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.509 -8.832 -1.668 1.00 0.00 H new ATOM 238 N LEU A 18 4.711 -11.081 1.708 1.00 0.00 N ATOM 239 CA LEU A 18 4.184 -11.744 2.911 1.00 0.00 C ATOM 240 C LEU A 18 4.815 -11.169 4.183 1.00 0.00 C ATOM 241 O LEU A 18 4.504 -11.593 5.279 1.00 0.00 O ATOM 242 CB LEU A 18 4.454 -13.230 2.811 1.00 0.00 C ATOM 243 CG LEU A 18 3.120 -13.960 2.720 1.00 0.00 C ATOM 244 CD1 LEU A 18 3.283 -15.223 1.874 1.00 0.00 C ATOM 245 CD2 LEU A 18 2.647 -14.340 4.125 1.00 0.00 C ATOM 0 H LEU A 18 4.071 -10.406 1.290 1.00 0.00 H new ATOM 0 HA LEU A 18 3.110 -11.568 2.971 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.064 -13.446 1.934 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.014 -13.572 3.681 1.00 0.00 H new ATOM 0 HG LEU A 18 2.382 -13.307 2.254 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.328 -15.744 1.810 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.615 -14.950 0.872 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.023 -15.877 2.336 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.693 -14.862 4.059 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.385 -14.991 4.594 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.526 -13.438 4.725 1.00 0.00 H new ATOM 257 N GLU A 19 5.663 -10.184 4.066 1.00 0.00 N ATOM 258 CA GLU A 19 6.247 -9.581 5.295 1.00 0.00 C ATOM 259 C GLU A 19 5.190 -8.666 5.881 1.00 0.00 C ATOM 260 O GLU A 19 4.034 -8.730 5.514 1.00 0.00 O ATOM 261 CB GLU A 19 7.508 -8.757 4.986 1.00 0.00 C ATOM 262 CG GLU A 19 8.020 -9.055 3.578 1.00 0.00 C ATOM 263 CD GLU A 19 8.215 -10.565 3.411 1.00 0.00 C ATOM 264 OE1 GLU A 19 7.925 -11.287 4.351 1.00 0.00 O ATOM 265 OE2 GLU A 19 8.652 -10.974 2.348 1.00 0.00 O ATOM 0 H GLU A 19 5.973 -9.776 3.184 1.00 0.00 H new ATOM 0 HA GLU A 19 6.538 -10.373 5.985 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.285 -7.694 5.079 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.285 -8.985 5.716 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.311 -8.685 2.837 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.962 -8.535 3.405 1.00 0.00 H new ATOM 272 N TYR A 20 5.560 -7.812 6.774 1.00 0.00 N ATOM 273 CA TYR A 20 4.539 -6.900 7.350 1.00 0.00 C ATOM 274 C TYR A 20 5.017 -5.456 7.323 1.00 0.00 C ATOM 275 O TYR A 20 6.071 -5.108 7.814 1.00 0.00 O ATOM 276 CB TYR A 20 4.197 -7.307 8.778 1.00 0.00 C ATOM 277 CG TYR A 20 2.887 -6.669 9.182 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.799 -6.671 8.293 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.757 -6.075 10.442 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.587 -6.080 8.667 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.544 -5.483 10.815 1.00 0.00 C ATOM 282 CZ TYR A 20 0.459 -5.485 9.928 1.00 0.00 C ATOM 283 OH TYR A 20 -0.735 -4.901 10.297 1.00 0.00 O ATOM 0 H TYR A 20 6.509 -7.700 7.131 1.00 0.00 H new ATOM 0 HA TYR A 20 3.642 -6.979 6.736 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.123 -8.392 8.851 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.991 -6.995 9.457 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.898 -7.129 7.320 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.592 -6.073 11.127 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.249 -6.083 7.983 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.444 -5.024 11.788 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.654 -4.536 11.203 1.00 0.00 H new ATOM 293 N ARG A 21 4.204 -4.627 6.752 1.00 0.00 N ATOM 294 CA ARG A 21 4.495 -3.170 6.646 1.00 0.00 C ATOM 295 C ARG A 21 3.155 -2.480 6.400 1.00 0.00 C ATOM 296 O ARG A 21 2.834 -2.133 5.283 1.00 0.00 O ATOM 297 CB ARG A 21 5.434 -2.908 5.463 1.00 0.00 C ATOM 298 CG ARG A 21 6.766 -3.627 5.686 1.00 0.00 C ATOM 299 CD ARG A 21 7.866 -2.924 4.886 1.00 0.00 C ATOM 300 NE ARG A 21 7.645 -3.146 3.429 1.00 0.00 N ATOM 301 CZ ARG A 21 8.307 -2.437 2.556 1.00 0.00 C ATOM 302 NH1 ARG A 21 8.353 -1.138 2.674 1.00 0.00 N ATOM 303 NH2 ARG A 21 8.925 -3.024 1.569 1.00 0.00 N ATOM 0 H ARG A 21 3.315 -4.905 6.337 1.00 0.00 H new ATOM 0 HA ARG A 21 4.978 -2.797 7.549 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.974 -3.256 4.538 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.603 -1.837 5.352 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.017 -3.629 6.747 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.685 -4.669 5.376 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.864 -1.856 5.106 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.844 -3.307 5.178 1.00 0.00 H new ATOM 0 HE ARG A 21 6.978 -3.851 3.115 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.872 -0.679 3.447 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.870 -0.582 1.993 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.892 -4.039 1.478 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.442 -2.468 0.888 1.00 0.00 H new ATOM 317 N PRO A 22 2.389 -2.348 7.449 1.00 0.00 N ATOM 318 CA PRO A 22 1.035 -1.776 7.371 1.00 0.00 C ATOM 319 C PRO A 22 1.042 -0.318 6.942 1.00 0.00 C ATOM 320 O PRO A 22 1.623 0.529 7.587 1.00 0.00 O ATOM 321 CB PRO A 22 0.473 -1.961 8.785 1.00 0.00 C ATOM 322 CG PRO A 22 1.695 -2.146 9.711 1.00 0.00 C ATOM 323 CD PRO A 22 2.817 -2.708 8.819 1.00 0.00 C ATOM 0 HA PRO A 22 0.425 -2.268 6.613 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.117 -1.095 9.086 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.186 -2.828 8.832 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.991 -1.199 10.161 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.466 -2.830 10.528 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.783 -2.268 9.065 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.919 -3.787 8.936 1.00 0.00 H new ATOM 331 N LEU A 23 0.393 -0.016 5.844 1.00 0.00 N ATOM 332 CA LEU A 23 0.362 1.392 5.377 1.00 0.00 C ATOM 333 C LEU A 23 -1.077 1.915 5.455 1.00 0.00 C ATOM 334 O LEU A 23 -2.000 1.309 4.949 1.00 0.00 O ATOM 335 CB LEU A 23 0.875 1.457 3.939 1.00 0.00 C ATOM 336 CG LEU A 23 2.063 0.507 3.779 1.00 0.00 C ATOM 337 CD1 LEU A 23 1.987 -0.158 2.416 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.366 1.295 3.886 1.00 0.00 C ATOM 0 H LEU A 23 -0.111 -0.683 5.259 1.00 0.00 H new ATOM 0 HA LEU A 23 1.000 2.011 6.008 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.080 1.183 3.245 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.175 2.476 3.694 1.00 0.00 H new ATOM 0 HG LEU A 23 2.034 -0.251 4.562 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.831 -0.837 2.295 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.056 -0.719 2.336 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.019 0.604 1.637 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.212 0.617 3.772 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.399 2.052 3.102 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.419 1.780 4.861 1.00 0.00 H new ATOM 350 N CYS A 24 -1.270 3.035 6.101 1.00 0.00 N ATOM 351 CA CYS A 24 -2.645 3.607 6.236 1.00 0.00 C ATOM 352 C CYS A 24 -3.031 4.333 4.948 1.00 0.00 C ATOM 353 O CYS A 24 -2.327 5.202 4.493 1.00 0.00 O ATOM 354 CB CYS A 24 -2.656 4.607 7.402 1.00 0.00 C ATOM 355 SG CYS A 24 -4.099 5.704 7.292 1.00 0.00 S ATOM 0 H CYS A 24 -0.531 3.582 6.544 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.358 2.804 6.424 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.674 4.068 8.350 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.741 5.199 7.389 1.00 0.00 H new ATOM 360 N GLY A 25 -4.156 3.991 4.382 1.00 0.00 N ATOM 361 CA GLY A 25 -4.632 4.660 3.132 1.00 0.00 C ATOM 362 C GLY A 25 -5.223 6.039 3.467 1.00 0.00 C ATOM 363 O GLY A 25 -5.432 6.372 4.616 1.00 0.00 O ATOM 0 H GLY A 25 -4.777 3.264 4.737 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.805 4.770 2.431 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.384 4.042 2.643 1.00 0.00 H new ATOM 367 N SER A 26 -5.502 6.839 2.469 1.00 0.00 N ATOM 368 CA SER A 26 -6.087 8.194 2.728 1.00 0.00 C ATOM 369 C SER A 26 -7.479 8.051 3.350 1.00 0.00 C ATOM 370 O SER A 26 -7.883 8.845 4.176 1.00 0.00 O ATOM 371 CB SER A 26 -6.223 8.969 1.413 1.00 0.00 C ATOM 372 OG SER A 26 -7.261 9.931 1.544 1.00 0.00 O ATOM 0 H SER A 26 -5.351 6.614 1.486 1.00 0.00 H new ATOM 0 HA SER A 26 -5.425 8.730 3.409 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.282 9.462 1.168 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.446 8.284 0.595 1.00 0.00 H new ATOM 0 HG SER A 26 -7.351 10.431 0.706 1.00 0.00 H new ATOM 378 N ASP A 27 -8.220 7.053 2.951 1.00 0.00 N ATOM 379 CA ASP A 27 -9.589 6.873 3.512 1.00 0.00 C ATOM 380 C ASP A 27 -9.504 6.284 4.923 1.00 0.00 C ATOM 381 O ASP A 27 -10.509 5.990 5.541 1.00 0.00 O ATOM 382 CB ASP A 27 -10.392 5.941 2.603 1.00 0.00 C ATOM 383 CG ASP A 27 -9.781 4.543 2.638 1.00 0.00 C ATOM 384 OD1 ASP A 27 -9.969 3.860 3.632 1.00 0.00 O ATOM 385 OD2 ASP A 27 -9.131 4.178 1.674 1.00 0.00 O ATOM 0 H ASP A 27 -7.937 6.356 2.262 1.00 0.00 H new ATOM 0 HA ASP A 27 -10.087 7.841 3.567 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -11.431 5.903 2.930 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -10.393 6.323 1.582 1.00 0.00 H new ATOM 390 N ASN A 28 -8.313 6.122 5.441 1.00 0.00 N ATOM 391 CA ASN A 28 -8.155 5.569 6.819 1.00 0.00 C ATOM 392 C ASN A 28 -8.285 4.045 6.799 1.00 0.00 C ATOM 393 O ASN A 28 -8.894 3.456 7.669 1.00 0.00 O ATOM 394 CB ASN A 28 -9.228 6.160 7.736 1.00 0.00 C ATOM 395 CG ASN A 28 -8.786 6.021 9.194 1.00 0.00 C ATOM 396 OD1 ASN A 28 -7.620 5.826 9.472 1.00 0.00 O ATOM 397 ND2 ASN A 28 -9.678 6.112 10.144 1.00 0.00 N ATOM 0 H ASN A 28 -7.440 6.350 4.966 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.166 5.835 7.192 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.391 7.210 7.493 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.177 5.646 7.582 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -9.395 6.019 11.120 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -10.657 6.276 9.910 1.00 0.00 H new ATOM 404 N LYS A 29 -7.709 3.396 5.823 1.00 0.00 N ATOM 405 CA LYS A 29 -7.799 1.911 5.773 1.00 0.00 C ATOM 406 C LYS A 29 -6.401 1.311 5.905 1.00 0.00 C ATOM 407 O LYS A 29 -5.573 1.392 5.022 1.00 0.00 O ATOM 408 CB LYS A 29 -8.418 1.470 4.452 1.00 0.00 C ATOM 409 CG LYS A 29 -7.654 2.126 3.309 1.00 0.00 C ATOM 410 CD LYS A 29 -7.759 1.262 2.051 1.00 0.00 C ATOM 411 CE LYS A 29 -9.157 1.405 1.444 1.00 0.00 C ATOM 412 NZ LYS A 29 -9.844 0.083 1.461 1.00 0.00 N ATOM 0 H LYS A 29 -7.183 3.828 5.063 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.426 1.564 6.594 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.377 0.385 4.360 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.470 1.754 4.415 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.057 3.120 3.113 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -6.608 2.255 3.586 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.004 1.565 1.326 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.564 0.218 2.297 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.737 2.135 2.008 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.085 1.776 0.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.794 0.180 1.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.293 -0.602 0.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.925 -0.253 2.442 1.00 0.00 H new ATOM 426 N THR A 30 -6.138 0.700 7.006 1.00 0.00 N ATOM 427 CA THR A 30 -4.801 0.078 7.204 1.00 0.00 C ATOM 428 C THR A 30 -4.635 -1.033 6.174 1.00 0.00 C ATOM 429 O THR A 30 -5.574 -1.729 5.843 1.00 0.00 O ATOM 430 CB THR A 30 -4.696 -0.518 8.613 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.638 0.533 9.567 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.427 -1.377 8.716 1.00 0.00 C ATOM 0 H THR A 30 -6.786 0.598 7.787 1.00 0.00 H new ATOM 0 HA THR A 30 -4.023 0.832 7.085 1.00 0.00 H new ATOM 0 HB THR A 30 -5.569 -1.140 8.810 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.733 0.162 10.469 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.354 -1.800 9.718 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.473 -2.184 7.984 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.552 -0.758 8.519 1.00 0.00 H new ATOM 440 N TYR A 31 -3.451 -1.220 5.673 1.00 0.00 N ATOM 441 CA TYR A 31 -3.238 -2.298 4.682 1.00 0.00 C ATOM 442 C TYR A 31 -2.203 -3.253 5.264 1.00 0.00 C ATOM 443 O TYR A 31 -1.271 -2.826 5.908 1.00 0.00 O ATOM 444 CB TYR A 31 -2.763 -1.702 3.358 1.00 0.00 C ATOM 445 CG TYR A 31 -3.809 -1.976 2.311 1.00 0.00 C ATOM 446 CD1 TYR A 31 -3.919 -3.251 1.762 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.670 -0.952 1.892 1.00 0.00 C ATOM 448 CE1 TYR A 31 -4.892 -3.514 0.789 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.641 -1.212 0.919 1.00 0.00 C ATOM 450 CZ TYR A 31 -5.753 -2.493 0.366 1.00 0.00 C ATOM 451 OH TYR A 31 -6.710 -2.752 -0.593 1.00 0.00 O ATOM 0 H TYR A 31 -2.623 -0.672 5.908 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.164 -2.836 4.480 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.602 -0.629 3.461 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -1.809 -2.141 3.065 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -3.254 -4.038 2.086 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.584 0.036 2.320 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.978 -4.504 0.365 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.304 -0.424 0.594 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.581 -2.428 -0.282 1.00 0.00 H new ATOM 461 N GLY A 32 -2.380 -4.539 5.089 1.00 0.00 N ATOM 462 CA GLY A 32 -1.428 -5.504 5.697 1.00 0.00 C ATOM 463 C GLY A 32 0.015 -5.123 5.382 1.00 0.00 C ATOM 464 O GLY A 32 0.869 -5.142 6.246 1.00 0.00 O ATOM 0 H GLY A 32 -3.141 -4.956 4.553 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.573 -5.531 6.777 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.633 -6.507 5.322 1.00 0.00 H new ATOM 468 N ASN A 33 0.306 -4.787 4.159 1.00 0.00 N ATOM 469 CA ASN A 33 1.710 -4.420 3.823 1.00 0.00 C ATOM 470 C ASN A 33 1.749 -3.589 2.545 1.00 0.00 C ATOM 471 O ASN A 33 0.751 -3.056 2.103 1.00 0.00 O ATOM 472 CB ASN A 33 2.543 -5.688 3.638 1.00 0.00 C ATOM 473 CG ASN A 33 1.956 -6.528 2.507 1.00 0.00 C ATOM 474 OD1 ASN A 33 0.833 -6.318 2.098 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.676 -7.479 1.980 1.00 0.00 N ATOM 0 H ASN A 33 -0.357 -4.750 3.385 1.00 0.00 H new ATOM 0 HA ASN A 33 2.124 -3.829 4.640 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.576 -5.426 3.411 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.556 -6.264 4.563 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.295 -8.047 1.223 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.620 -7.655 2.325 1.00 0.00 H new ATOM 482 N LYS A 34 2.905 -3.460 1.959 1.00 0.00 N ATOM 483 CA LYS A 34 3.030 -2.652 0.718 1.00 0.00 C ATOM 484 C LYS A 34 2.370 -3.372 -0.454 1.00 0.00 C ATOM 485 O LYS A 34 1.936 -2.752 -1.404 1.00 0.00 O ATOM 486 CB LYS A 34 4.509 -2.421 0.409 1.00 0.00 C ATOM 487 CG LYS A 34 5.217 -3.771 0.278 1.00 0.00 C ATOM 488 CD LYS A 34 6.274 -3.693 -0.824 1.00 0.00 C ATOM 489 CE LYS A 34 5.602 -3.344 -2.153 1.00 0.00 C ATOM 490 NZ LYS A 34 6.112 -2.030 -2.637 1.00 0.00 N ATOM 0 H LYS A 34 3.773 -3.882 2.289 1.00 0.00 H new ATOM 0 HA LYS A 34 2.531 -1.695 0.868 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.614 -1.851 -0.514 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.970 -1.831 1.202 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.684 -4.041 1.225 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.493 -4.552 0.046 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.021 -2.940 -0.573 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.798 -4.645 -0.908 1.00 0.00 H new ATOM 0 HE2 LYS A 34 5.806 -4.120 -2.891 1.00 0.00 H new ATOM 0 HE3 LYS A 34 4.520 -3.302 -2.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 5.413 -1.600 -3.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.273 -1.400 -1.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.006 -2.172 -3.148 1.00 0.00 H new ATOM 504 N CYS A 35 2.289 -4.669 -0.408 1.00 0.00 N ATOM 505 CA CYS A 35 1.657 -5.397 -1.527 1.00 0.00 C ATOM 506 C CYS A 35 0.160 -5.101 -1.532 1.00 0.00 C ATOM 507 O CYS A 35 -0.372 -4.536 -2.464 1.00 0.00 O ATOM 508 CB CYS A 35 1.863 -6.898 -1.354 1.00 0.00 C ATOM 509 SG CYS A 35 0.900 -7.777 -2.610 1.00 0.00 S ATOM 0 H CYS A 35 2.633 -5.251 0.355 1.00 0.00 H new ATOM 0 HA CYS A 35 2.109 -5.075 -2.465 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.920 -7.146 -1.449 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.552 -7.208 -0.356 1.00 0.00 H new ATOM 514 N ASN A 36 -0.524 -5.494 -0.496 1.00 0.00 N ATOM 515 CA ASN A 36 -1.989 -5.253 -0.439 1.00 0.00 C ATOM 516 C ASN A 36 -2.283 -3.746 -0.525 1.00 0.00 C ATOM 517 O ASN A 36 -3.218 -3.332 -1.182 1.00 0.00 O ATOM 518 CB ASN A 36 -2.555 -5.833 0.855 1.00 0.00 C ATOM 519 CG ASN A 36 -2.574 -7.355 0.749 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.551 -7.938 0.324 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.525 -8.025 1.122 1.00 0.00 N ATOM 0 H ASN A 36 -0.130 -5.972 0.314 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.466 -5.746 -1.286 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.947 -5.522 1.705 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.562 -5.455 1.028 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.521 -9.043 1.058 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.706 -7.533 1.479 1.00 0.00 H new ATOM 528 N PHE A 37 -1.494 -2.913 0.115 1.00 0.00 N ATOM 529 CA PHE A 37 -1.754 -1.440 0.032 1.00 0.00 C ATOM 530 C PHE A 37 -1.661 -1.011 -1.414 1.00 0.00 C ATOM 531 O PHE A 37 -2.494 -0.297 -1.936 1.00 0.00 O ATOM 532 CB PHE A 37 -0.706 -0.660 0.832 1.00 0.00 C ATOM 533 CG PHE A 37 -1.064 0.792 0.818 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.210 1.261 1.443 1.00 0.00 C ATOM 535 CD2 PHE A 37 -0.230 1.658 0.129 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.526 2.626 1.379 1.00 0.00 C ATOM 537 CE2 PHE A 37 -0.531 3.021 0.063 1.00 0.00 C ATOM 538 CZ PHE A 37 -1.683 3.508 0.690 1.00 0.00 C ATOM 0 H PHE A 37 -0.692 -3.185 0.684 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.744 -1.235 0.440 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.665 -1.028 1.857 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.284 -0.808 0.400 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.856 0.579 1.976 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.656 1.278 -0.359 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.419 2.997 1.861 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.123 3.696 -0.470 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.922 4.560 0.643 1.00 0.00 H new ATOM 548 N CYS A 38 -0.634 -1.447 -2.046 1.00 0.00 N ATOM 549 CA CYS A 38 -0.416 -1.091 -3.472 1.00 0.00 C ATOM 550 C CYS A 38 -1.540 -1.679 -4.317 1.00 0.00 C ATOM 551 O CYS A 38 -1.896 -1.144 -5.344 1.00 0.00 O ATOM 552 CB CYS A 38 0.926 -1.644 -3.944 1.00 0.00 C ATOM 553 SG CYS A 38 2.226 -0.440 -3.585 1.00 0.00 S ATOM 0 H CYS A 38 0.084 -2.046 -1.638 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.411 -0.006 -3.578 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.140 -2.588 -3.443 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.891 -1.851 -5.014 1.00 0.00 H new ATOM 558 N ASN A 39 -2.114 -2.769 -3.890 1.00 0.00 N ATOM 559 CA ASN A 39 -3.222 -3.371 -4.663 1.00 0.00 C ATOM 560 C ASN A 39 -4.412 -2.419 -4.605 1.00 0.00 C ATOM 561 O ASN A 39 -5.180 -2.302 -5.537 1.00 0.00 O ATOM 562 CB ASN A 39 -3.595 -4.711 -4.032 1.00 0.00 C ATOM 563 CG ASN A 39 -2.793 -5.828 -4.689 1.00 0.00 C ATOM 564 OD1 ASN A 39 -2.855 -6.014 -5.888 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.038 -6.584 -3.949 1.00 0.00 N ATOM 0 H ASN A 39 -1.859 -3.266 -3.036 1.00 0.00 H new ATOM 0 HA ASN A 39 -2.929 -3.535 -5.700 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.395 -4.688 -2.961 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.662 -4.897 -4.153 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.496 -7.336 -4.375 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.988 -6.426 -2.943 1.00 0.00 H new ATOM 572 N ALA A 40 -4.552 -1.720 -3.512 1.00 0.00 N ATOM 573 CA ALA A 40 -5.672 -0.752 -3.377 1.00 0.00 C ATOM 574 C ALA A 40 -5.292 0.532 -4.110 1.00 0.00 C ATOM 575 O ALA A 40 -6.133 1.310 -4.512 1.00 0.00 O ATOM 576 CB ALA A 40 -5.897 -0.442 -1.895 1.00 0.00 C ATOM 0 H ALA A 40 -3.934 -1.780 -2.703 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.585 -1.171 -3.801 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.718 0.268 -1.792 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.144 -1.362 -1.364 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.990 -0.011 -1.472 1.00 0.00 H new ATOM 582 N VAL A 41 -4.018 0.750 -4.286 1.00 0.00 N ATOM 583 CA VAL A 41 -3.553 1.975 -4.991 1.00 0.00 C ATOM 584 C VAL A 41 -3.740 1.792 -6.496 1.00 0.00 C ATOM 585 O VAL A 41 -4.006 2.729 -7.215 1.00 0.00 O ATOM 586 CB VAL A 41 -2.070 2.192 -4.687 1.00 0.00 C ATOM 587 CG1 VAL A 41 -1.486 3.229 -5.651 1.00 0.00 C ATOM 588 CG2 VAL A 41 -1.922 2.687 -3.248 1.00 0.00 C ATOM 0 H VAL A 41 -3.275 0.127 -3.969 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.129 2.837 -4.655 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.532 1.252 -4.811 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.429 3.378 -5.428 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.594 2.874 -6.676 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.018 4.173 -5.536 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.867 2.844 -3.024 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.462 3.626 -3.129 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.332 1.944 -2.564 1.00 0.00 H new ATOM 598 N VAL A 42 -3.589 0.591 -6.979 1.00 0.00 N ATOM 599 CA VAL A 42 -3.745 0.342 -8.429 1.00 0.00 C ATOM 600 C VAL A 42 -5.199 -0.024 -8.738 1.00 0.00 C ATOM 601 O VAL A 42 -5.637 0.043 -9.870 1.00 0.00 O ATOM 602 CB VAL A 42 -2.822 -0.810 -8.821 1.00 0.00 C ATOM 603 CG1 VAL A 42 -3.134 -2.040 -7.968 1.00 0.00 C ATOM 604 CG2 VAL A 42 -3.033 -1.148 -10.287 1.00 0.00 C ATOM 0 H VAL A 42 -3.362 -0.233 -6.422 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.485 1.237 -8.995 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.787 -0.512 -8.657 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.472 -2.858 -8.253 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.983 -1.801 -6.915 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.170 -2.340 -8.127 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.375 -1.970 -10.569 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.070 -1.442 -10.447 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.805 -0.275 -10.898 1.00 0.00 H new ATOM 614 N GLU A 43 -5.955 -0.404 -7.745 1.00 0.00 N ATOM 615 CA GLU A 43 -7.375 -0.762 -7.990 1.00 0.00 C ATOM 616 C GLU A 43 -8.243 0.477 -7.795 1.00 0.00 C ATOM 617 O GLU A 43 -9.410 0.490 -8.133 1.00 0.00 O ATOM 618 CB GLU A 43 -7.805 -1.854 -7.009 1.00 0.00 C ATOM 619 CG GLU A 43 -8.736 -2.834 -7.718 1.00 0.00 C ATOM 620 CD GLU A 43 -9.491 -3.663 -6.679 1.00 0.00 C ATOM 621 OE1 GLU A 43 -9.376 -3.351 -5.505 1.00 0.00 O ATOM 622 OE2 GLU A 43 -10.171 -4.595 -7.074 1.00 0.00 O ATOM 0 H GLU A 43 -5.648 -0.481 -6.775 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.491 -1.132 -9.009 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.930 -2.379 -6.626 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.311 -1.410 -6.152 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -9.441 -2.291 -8.348 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.161 -3.489 -8.373 1.00 0.00 H new ATOM 629 N SER A 44 -7.687 1.520 -7.238 1.00 0.00 N ATOM 630 CA SER A 44 -8.492 2.748 -7.013 1.00 0.00 C ATOM 631 C SER A 44 -8.036 3.861 -7.961 1.00 0.00 C ATOM 632 O SER A 44 -8.187 5.030 -7.668 1.00 0.00 O ATOM 633 CB SER A 44 -8.317 3.209 -5.565 1.00 0.00 C ATOM 634 OG SER A 44 -8.942 4.475 -5.396 1.00 0.00 O ATOM 0 H SER A 44 -6.715 1.572 -6.932 1.00 0.00 H new ATOM 0 HA SER A 44 -9.541 2.526 -7.207 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.756 2.480 -4.884 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.257 3.278 -5.319 1.00 0.00 H new ATOM 0 HG SER A 44 -8.314 5.185 -5.644 1.00 0.00 H new ATOM 640 N ASN A 45 -7.477 3.514 -9.090 1.00 0.00 N ATOM 641 CA ASN A 45 -7.011 4.559 -10.042 1.00 0.00 C ATOM 642 C ASN A 45 -5.923 5.389 -9.365 1.00 0.00 C ATOM 643 O ASN A 45 -5.818 6.584 -9.558 1.00 0.00 O ATOM 644 CB ASN A 45 -8.179 5.463 -10.432 1.00 0.00 C ATOM 645 CG ASN A 45 -9.130 4.704 -11.361 1.00 0.00 C ATOM 646 OD1 ASN A 45 -8.998 3.510 -11.540 1.00 0.00 O ATOM 647 ND2 ASN A 45 -10.089 5.353 -11.964 1.00 0.00 N ATOM 0 H ASN A 45 -7.324 2.552 -9.392 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.614 4.088 -10.941 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.712 5.791 -9.539 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.808 6.359 -10.929 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.728 4.857 -12.586 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -10.199 6.356 -11.813 1.00 0.00 H new ATOM 654 N GLY A 46 -5.119 4.750 -8.567 1.00 0.00 N ATOM 655 CA GLY A 46 -4.029 5.469 -7.851 1.00 0.00 C ATOM 656 C GLY A 46 -4.594 6.714 -7.170 1.00 0.00 C ATOM 657 O GLY A 46 -3.887 7.667 -6.908 1.00 0.00 O ATOM 0 H GLY A 46 -5.170 3.749 -8.377 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.573 4.813 -7.110 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.244 5.751 -8.553 1.00 0.00 H new ATOM 661 N THR A 47 -5.861 6.707 -6.868 1.00 0.00 N ATOM 662 CA THR A 47 -6.470 7.880 -6.189 1.00 0.00 C ATOM 663 C THR A 47 -6.320 7.704 -4.680 1.00 0.00 C ATOM 664 O THR A 47 -6.491 8.631 -3.914 1.00 0.00 O ATOM 665 CB THR A 47 -7.955 7.971 -6.549 1.00 0.00 C ATOM 666 OG1 THR A 47 -8.630 6.817 -6.065 1.00 0.00 O ATOM 667 CG2 THR A 47 -8.110 8.056 -8.067 1.00 0.00 C ATOM 0 H THR A 47 -6.501 5.937 -7.063 1.00 0.00 H new ATOM 0 HA THR A 47 -5.970 8.794 -6.509 1.00 0.00 H new ATOM 0 HB THR A 47 -8.386 8.862 -6.092 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.968 6.294 -6.822 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.168 8.121 -8.322 1.00 0.00 H new ATOM 0 HG22 THR A 47 -7.593 8.942 -8.437 1.00 0.00 H new ATOM 0 HG23 THR A 47 -7.680 7.166 -8.527 1.00 0.00 H new ATOM 675 N LEU A 48 -5.994 6.514 -4.249 1.00 0.00 N ATOM 676 CA LEU A 48 -5.826 6.263 -2.804 1.00 0.00 C ATOM 677 C LEU A 48 -4.443 6.754 -2.376 1.00 0.00 C ATOM 678 O LEU A 48 -3.447 6.462 -3.007 1.00 0.00 O ATOM 679 CB LEU A 48 -5.962 4.751 -2.570 1.00 0.00 C ATOM 680 CG LEU A 48 -5.032 4.278 -1.451 1.00 0.00 C ATOM 681 CD1 LEU A 48 -5.500 4.862 -0.121 1.00 0.00 C ATOM 682 CD2 LEU A 48 -5.072 2.756 -1.400 1.00 0.00 C ATOM 0 H LEU A 48 -5.837 5.704 -4.848 1.00 0.00 H new ATOM 0 HA LEU A 48 -6.578 6.791 -2.218 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -6.994 4.511 -2.314 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.729 4.216 -3.490 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.011 4.611 -1.639 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -4.838 4.526 0.677 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -5.480 5.951 -0.174 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.517 4.528 0.086 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.414 2.401 -0.607 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -6.091 2.425 -1.201 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.739 2.351 -2.356 1.00 0.00 H new ATOM 694 N THR A 49 -4.370 7.475 -1.299 1.00 0.00 N ATOM 695 CA THR A 49 -3.047 7.949 -0.828 1.00 0.00 C ATOM 696 C THR A 49 -2.949 7.731 0.670 1.00 0.00 C ATOM 697 O THR A 49 -3.761 8.191 1.439 1.00 0.00 O ATOM 698 CB THR A 49 -2.856 9.426 -1.132 1.00 0.00 C ATOM 699 OG1 THR A 49 -4.055 10.134 -0.847 1.00 0.00 O ATOM 700 CG2 THR A 49 -2.487 9.596 -2.603 1.00 0.00 C ATOM 0 H THR A 49 -5.166 7.756 -0.726 1.00 0.00 H new ATOM 0 HA THR A 49 -2.271 7.387 -1.347 1.00 0.00 H new ATOM 0 HB THR A 49 -2.054 9.825 -0.511 1.00 0.00 H new ATOM 0 HG1 THR A 49 -3.927 11.086 -1.043 1.00 0.00 H new ATOM 0 HG21 THR A 49 -2.349 10.655 -2.824 1.00 0.00 H new ATOM 0 HG22 THR A 49 -1.561 9.059 -2.810 1.00 0.00 H new ATOM 0 HG23 THR A 49 -3.286 9.196 -3.227 1.00 0.00 H new ATOM 708 N LEU A 50 -1.961 7.022 1.084 1.00 0.00 N ATOM 709 CA LEU A 50 -1.788 6.740 2.517 1.00 0.00 C ATOM 710 C LEU A 50 -1.521 8.046 3.270 1.00 0.00 C ATOM 711 O LEU A 50 -1.220 9.067 2.682 1.00 0.00 O ATOM 712 CB LEU A 50 -0.639 5.714 2.624 1.00 0.00 C ATOM 713 CG LEU A 50 0.452 6.110 3.625 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.570 4.993 4.643 1.00 0.00 C ATOM 715 CD2 LEU A 50 1.785 6.261 2.883 1.00 0.00 C ATOM 0 H LEU A 50 -1.248 6.616 0.478 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.680 6.316 2.977 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -1.053 4.748 2.915 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.187 5.584 1.641 1.00 0.00 H new ATOM 0 HG LEU A 50 0.205 7.052 4.114 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.340 5.245 5.372 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.384 4.864 5.154 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.839 4.066 4.136 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.565 6.543 3.590 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.048 5.314 2.411 1.00 0.00 H new ATOM 0 HD23 LEU A 50 1.691 7.033 2.120 1.00 0.00 H new ATOM 727 N SER A 51 -1.637 8.017 4.571 1.00 0.00 N ATOM 728 CA SER A 51 -1.400 9.246 5.372 1.00 0.00 C ATOM 729 C SER A 51 -0.133 9.054 6.197 1.00 0.00 C ATOM 730 O SER A 51 0.497 10.002 6.623 1.00 0.00 O ATOM 731 CB SER A 51 -2.575 9.482 6.330 1.00 0.00 C ATOM 732 OG SER A 51 -2.884 10.869 6.369 1.00 0.00 O ATOM 0 H SER A 51 -1.887 7.190 5.113 1.00 0.00 H new ATOM 0 HA SER A 51 -1.300 10.100 4.702 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.445 8.914 6.002 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.321 9.127 7.329 1.00 0.00 H new ATOM 0 HG SER A 51 -3.636 11.020 6.980 1.00 0.00 H new ATOM 738 N HIS A 52 0.234 7.828 6.439 1.00 0.00 N ATOM 739 CA HIS A 52 1.449 7.562 7.253 1.00 0.00 C ATOM 740 C HIS A 52 1.736 6.068 7.266 1.00 0.00 C ATOM 741 O HIS A 52 0.846 5.250 7.163 1.00 0.00 O ATOM 742 CB HIS A 52 1.194 8.001 8.684 1.00 0.00 C ATOM 743 CG HIS A 52 0.044 7.195 9.222 1.00 0.00 C ATOM 744 ND1 HIS A 52 0.106 6.547 10.445 1.00 0.00 N ATOM 745 CD2 HIS A 52 -1.186 6.878 8.691 1.00 0.00 C ATOM 746 CE1 HIS A 52 -1.049 5.877 10.608 1.00 0.00 C ATOM 747 NE2 HIS A 52 -1.871 6.048 9.571 1.00 0.00 N ATOM 0 H HIS A 52 -0.257 6.998 6.107 1.00 0.00 H new ATOM 0 HA HIS A 52 2.292 8.106 6.826 1.00 0.00 H new ATOM 0 HB2 HIS A 52 2.084 7.848 9.294 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.963 9.066 8.720 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.561 7.221 7.738 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.283 5.274 11.473 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -2.804 5.654 9.450 1.00 0.00 H new ATOM 755 N PHE A 53 2.968 5.706 7.426 1.00 0.00 N ATOM 756 CA PHE A 53 3.310 4.263 7.473 1.00 0.00 C ATOM 757 C PHE A 53 2.710 3.654 8.739 1.00 0.00 C ATOM 758 O PHE A 53 2.211 4.351 9.599 1.00 0.00 O ATOM 759 CB PHE A 53 4.829 4.095 7.484 1.00 0.00 C ATOM 760 CG PHE A 53 5.373 4.409 6.110 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.591 5.740 5.733 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.657 3.372 5.212 1.00 0.00 C ATOM 763 CE1 PHE A 53 6.093 6.033 4.460 1.00 0.00 C ATOM 764 CE2 PHE A 53 6.159 3.666 3.939 1.00 0.00 C ATOM 765 CZ PHE A 53 6.377 4.996 3.563 1.00 0.00 C ATOM 0 H PHE A 53 3.757 6.345 7.527 1.00 0.00 H new ATOM 0 HA PHE A 53 2.906 3.757 6.596 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.275 4.758 8.225 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.092 3.076 7.768 1.00 0.00 H new ATOM 0 HD1 PHE A 53 5.372 6.540 6.424 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.489 2.345 5.502 1.00 0.00 H new ATOM 0 HE1 PHE A 53 6.261 7.059 4.169 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.378 2.866 3.247 1.00 0.00 H new ATOM 0 HZ PHE A 53 6.764 5.223 2.581 1.00 0.00 H new ATOM 775 N GLY A 54 2.750 2.360 8.858 1.00 0.00 N ATOM 776 CA GLY A 54 2.179 1.705 10.067 1.00 0.00 C ATOM 777 C GLY A 54 0.669 1.513 9.883 1.00 0.00 C ATOM 778 O GLY A 54 0.123 1.745 8.823 1.00 0.00 O ATOM 0 H GLY A 54 3.154 1.725 8.170 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.661 0.741 10.233 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.373 2.315 10.949 1.00 0.00 H new ATOM 782 N LYS A 55 -0.015 1.121 10.921 1.00 0.00 N ATOM 783 CA LYS A 55 -1.488 0.944 10.823 1.00 0.00 C ATOM 784 C LYS A 55 -2.159 2.256 11.246 1.00 0.00 C ATOM 785 O LYS A 55 -1.800 2.851 12.242 1.00 0.00 O ATOM 786 CB LYS A 55 -1.957 -0.184 11.754 1.00 0.00 C ATOM 787 CG LYS A 55 -0.897 -1.294 11.861 1.00 0.00 C ATOM 788 CD LYS A 55 0.202 -0.897 12.848 1.00 0.00 C ATOM 789 CE LYS A 55 0.416 -2.025 13.859 1.00 0.00 C ATOM 790 NZ LYS A 55 1.423 -2.983 13.325 1.00 0.00 N ATOM 0 H LYS A 55 0.386 0.915 11.836 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.756 0.684 9.799 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.164 0.221 12.744 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.891 -0.604 11.379 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -1.367 -2.222 12.186 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.461 -1.483 10.880 1.00 0.00 H new ATOM 0 HD2 LYS A 55 1.130 -0.694 12.313 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -0.075 0.021 13.366 1.00 0.00 H new ATOM 0 HE2 LYS A 55 0.756 -1.616 14.810 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -0.526 -2.539 14.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 1.645 -3.694 14.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 1.039 -3.457 12.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 2.289 -2.468 13.068 1.00 0.00 H new ATOM 804 N CYS A 56 -3.127 2.712 10.505 1.00 0.00 N ATOM 805 CA CYS A 56 -3.813 3.981 10.873 1.00 0.00 C ATOM 806 C CYS A 56 -4.445 3.834 12.259 1.00 0.00 C ATOM 807 O CYS A 56 -5.276 2.956 12.419 1.00 0.00 O ATOM 808 CB CYS A 56 -4.903 4.288 9.844 1.00 0.00 C ATOM 809 SG CYS A 56 -4.679 5.968 9.209 1.00 0.00 S ATOM 810 OXT CYS A 56 -4.086 4.602 13.137 1.00 0.00 O ATOM 0 H CYS A 56 -3.474 2.261 9.659 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.089 4.796 10.888 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -4.858 3.570 9.026 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.888 4.189 10.301 1.00 0.00 H new