USER MOD reduce.3.24.130724 H: found=0, std=0, add=442, rem=0, adj=29 USER MOD reduce.3.24.130724 removed 442 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 67 THR OG1 : rot -81:sc= -0.738! USER MOD Set 1.2: A 68 ASN : amide:sc= -0.118 K(o=-0.86,f=-7.1) USER MOD Set 2.1: A 54 SER OG : rot 136:sc= 1.51 USER MOD Set 2.2: A 66 SER OG : rot 165:sc= -0.435 USER MOD Set 3.1: A 50 THR OG1 : rot 137:sc= -0.858 USER MOD Set 3.2: A 62 THR OG1 : rot -178:sc= 0.908 USER MOD Set 4.1: A 40 THR OG1 : rot 180:sc= -0.334! USER MOD Set 4.2: A 52 THR OG1 : rot 180:sc= 0.103 USER MOD Set 5.1: A 20 ASN : amide:sc= -0.311 K(o=-1.8,f=-3.5) USER MOD Set 5.2: A 32 HIS :FLIP no HE2:sc= -1.44 F(o=-3.2,f=-1.8) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0.0446 USER MOD Single : A 11 CYS SG : rot -130:sc= 1.13 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc=-0.00434 USER MOD Single : A 23 ASN :FLIP amide:sc= -0.768 F(o=-2.1,f=-0.77) USER MOD Single : A 26 THR OG1 : rot 180:sc= -1.62! USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -3.34! K(o=-3.3!,f=-4.7) USER MOD Single : A 30 SER OG : rot 8:sc= 0.548 USER MOD Single : A 31 GLN : amide:sc= 0.00523 X(o=0.0052,f=0) USER MOD Single : A 35 LYS NZ :NH3+ 147:sc= -0.146 (180deg=-0.894) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.515 USER MOD Single : A 42 SER OG : rot 151:sc= -2.44! USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.249! USER MOD Single : A 46 ASN : amide:sc= -0.857 K(o=-0.86,f=-1.5!) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= -0.427 K(o=-0.43,f=-1.4!) USER MOD Single : A 53 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 LYS NZ :NH3+ 152:sc= -0.117 (180deg=-0.5) USER MOD Single : A 61 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 THR OG1 : rot -113:sc= -3.07! USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 76 THR OG1 : rot 180:sc= 0 USER MOD Single : A 77 ASN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 78 SER OG : rot -67:sc= 0.958 USER MOD Single : A 79 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A 8 -6.416 15.027 -7.910 1.00 0.00 N ATOM 81 CA CYS A 8 -5.555 15.071 -6.734 1.00 0.00 C ATOM 82 C CYS A 8 -4.155 15.556 -7.103 1.00 0.00 C ATOM 83 O CYS A 8 -3.164 14.858 -6.886 1.00 0.00 O ATOM 84 CB CYS A 8 -5.482 13.690 -6.079 1.00 0.00 C ATOM 85 SG CYS A 8 -6.637 13.470 -4.686 1.00 0.00 S ATOM 0 HA CYS A 8 -5.984 15.777 -6.023 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.688 12.930 -6.833 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.465 13.520 -5.725 1.00 0.00 H new ATOM 90 N THR A 9 -4.082 16.760 -7.661 1.00 0.00 N ATOM 91 CA THR A 9 -2.806 17.344 -8.059 1.00 0.00 C ATOM 92 C THR A 9 -2.239 18.220 -6.947 1.00 0.00 C ATOM 93 O THR A 9 -1.022 18.349 -6.804 1.00 0.00 O ATOM 94 CB THR A 9 -2.975 18.167 -9.337 1.00 0.00 C ATOM 95 OG1 THR A 9 -1.771 18.837 -9.665 1.00 0.00 O ATOM 96 CG2 THR A 9 -4.068 19.210 -9.236 1.00 0.00 C ATOM 0 H THR A 9 -4.892 17.351 -7.848 1.00 0.00 H new ATOM 0 HA THR A 9 -2.106 16.531 -8.249 1.00 0.00 H new ATOM 0 HB THR A 9 -3.250 17.449 -10.109 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.899 19.357 -10.486 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.136 19.758 -10.176 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.020 18.720 -9.032 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.836 19.903 -8.427 1.00 0.00 H new ATOM 104 N SER A 10 -3.128 18.820 -6.162 1.00 0.00 N ATOM 105 CA SER A 10 -2.715 19.683 -5.060 1.00 0.00 C ATOM 106 C SER A 10 -2.743 18.927 -3.736 1.00 0.00 C ATOM 107 O SER A 10 -2.975 19.514 -2.679 1.00 0.00 O ATOM 108 CB SER A 10 -3.626 20.910 -4.978 1.00 0.00 C ATOM 109 OG SER A 10 -4.927 20.614 -5.455 1.00 0.00 O ATOM 0 H SER A 10 -4.138 18.725 -6.268 1.00 0.00 H new ATOM 0 HA SER A 10 -1.692 20.009 -5.250 1.00 0.00 H new ATOM 0 HB2 SER A 10 -3.684 21.255 -3.946 1.00 0.00 H new ATOM 0 HB3 SER A 10 -3.198 21.724 -5.563 1.00 0.00 H new ATOM 0 HG SER A 10 -5.489 21.414 -5.390 1.00 0.00 H new ATOM 115 N CYS A 11 -2.507 17.620 -3.799 1.00 0.00 N ATOM 116 CA CYS A 11 -2.506 16.784 -2.604 1.00 0.00 C ATOM 117 C CYS A 11 -1.135 16.155 -2.380 1.00 0.00 C ATOM 118 O CYS A 11 -0.397 15.891 -3.331 1.00 0.00 O ATOM 119 CB CYS A 11 -3.572 15.691 -2.721 1.00 0.00 C ATOM 120 SG CYS A 11 -4.627 15.521 -1.245 1.00 0.00 S ATOM 0 H CYS A 11 -2.314 17.117 -4.665 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.737 17.417 -1.747 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.204 15.905 -3.583 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.080 14.738 -2.915 1.00 0.00 H new ATOM 0 HG CYS A 11 -4.679 14.271 -0.890 1.00 0.00 H new ATOM 125 N THR A 12 -0.801 15.918 -1.117 1.00 0.00 N ATOM 126 CA THR A 12 0.478 15.319 -0.763 1.00 0.00 C ATOM 127 C THR A 12 0.280 14.246 0.306 1.00 0.00 C ATOM 128 O THR A 12 0.893 13.180 0.250 1.00 0.00 O ATOM 129 CB THR A 12 1.454 16.407 -0.283 1.00 0.00 C ATOM 130 OG1 THR A 12 2.413 16.689 -1.286 1.00 0.00 O ATOM 131 CG2 THR A 12 2.213 16.055 0.981 1.00 0.00 C ATOM 0 H THR A 12 -1.400 16.132 -0.320 1.00 0.00 H new ATOM 0 HA THR A 12 0.906 14.842 -1.644 1.00 0.00 H new ATOM 0 HB THR A 12 0.822 17.268 -0.066 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.026 17.384 -0.967 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.877 16.877 1.247 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.507 15.882 1.793 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.801 15.153 0.813 1.00 0.00 H new ATOM 139 N GLY A 13 -0.581 14.537 1.275 1.00 0.00 N ATOM 140 CA GLY A 13 -0.847 13.589 2.336 1.00 0.00 C ATOM 141 C GLY A 13 -1.499 12.319 1.826 1.00 0.00 C ATOM 142 O GLY A 13 -0.832 11.301 1.644 1.00 0.00 O ATOM 0 H GLY A 13 -1.099 15.413 1.343 1.00 0.00 H new ATOM 0 HA2 GLY A 13 0.087 13.338 2.838 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.494 14.053 3.080 1.00 0.00 H new ATOM 146 N ALA A 14 -2.806 12.380 1.594 1.00 0.00 N ATOM 147 CA ALA A 14 -3.549 11.227 1.099 1.00 0.00 C ATOM 148 C ALA A 14 -4.501 11.625 -0.025 1.00 0.00 C ATOM 149 O ALA A 14 -5.052 12.726 -0.024 1.00 0.00 O ATOM 150 CB ALA A 14 -4.317 10.567 2.234 1.00 0.00 C ATOM 0 H ALA A 14 -3.372 13.215 1.741 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.832 10.512 0.695 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.867 9.708 1.850 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.618 10.236 3.002 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.017 11.283 2.664 1.00 0.00 H new ATOM 156 N CYS A 15 -4.689 10.723 -0.982 1.00 0.00 N ATOM 157 CA CYS A 15 -5.577 10.982 -2.110 1.00 0.00 C ATOM 158 C CYS A 15 -7.019 10.621 -1.764 1.00 0.00 C ATOM 159 O CYS A 15 -7.288 9.546 -1.229 1.00 0.00 O ATOM 160 CB CYS A 15 -5.121 10.192 -3.338 1.00 0.00 C ATOM 161 SG CYS A 15 -3.909 11.070 -4.379 1.00 0.00 S ATOM 0 H CYS A 15 -4.239 9.808 -1.000 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.534 12.047 -2.336 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.685 9.249 -3.009 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.994 9.946 -3.943 1.00 0.00 H new ATOM 166 N THR A 16 -7.943 11.528 -2.071 1.00 0.00 N ATOM 167 CA THR A 16 -9.358 11.305 -1.790 1.00 0.00 C ATOM 168 C THR A 16 -10.231 11.818 -2.932 1.00 0.00 C ATOM 169 O THR A 16 -10.114 12.971 -3.346 1.00 0.00 O ATOM 170 CB THR A 16 -9.752 11.996 -0.483 1.00 0.00 C ATOM 171 OG1 THR A 16 -8.632 12.126 0.373 1.00 0.00 O ATOM 172 CG2 THR A 16 -10.832 11.261 0.282 1.00 0.00 C ATOM 0 H THR A 16 -7.737 12.423 -2.514 1.00 0.00 H new ATOM 0 HA THR A 16 -9.518 10.231 -1.691 1.00 0.00 H new ATOM 0 HB THR A 16 -10.139 12.971 -0.778 1.00 0.00 H new ATOM 0 HG1 THR A 16 -8.904 12.571 1.202 1.00 0.00 H new ATOM 0 HG21 THR A 16 -11.063 11.805 1.198 1.00 0.00 H new ATOM 0 HG22 THR A 16 -11.729 11.188 -0.334 1.00 0.00 H new ATOM 0 HG23 THR A 16 -10.483 10.260 0.533 1.00 0.00 H new ATOM 180 N GLY A 17 -11.109 10.953 -3.436 1.00 0.00 N ATOM 181 CA GLY A 17 -11.992 11.339 -4.525 1.00 0.00 C ATOM 182 C GLY A 17 -11.239 11.887 -5.722 1.00 0.00 C ATOM 183 O GLY A 17 -11.486 13.011 -6.159 1.00 0.00 O ATOM 0 H GLY A 17 -11.225 9.993 -3.110 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -12.579 10.475 -4.835 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -12.695 12.091 -4.168 1.00 0.00 H new ATOM 187 N CYS A 18 -10.314 11.092 -6.250 1.00 0.00 N ATOM 188 CA CYS A 18 -9.516 11.502 -7.401 1.00 0.00 C ATOM 189 C CYS A 18 -9.175 10.300 -8.280 1.00 0.00 C ATOM 190 O CYS A 18 -9.742 9.219 -8.116 1.00 0.00 O ATOM 191 CB CYS A 18 -8.226 12.202 -6.942 1.00 0.00 C ATOM 192 SG CYS A 18 -7.741 11.851 -5.219 1.00 0.00 S ATOM 0 H CYS A 18 -10.098 10.159 -5.899 1.00 0.00 H new ATOM 0 HA CYS A 18 -10.107 12.205 -7.988 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.412 11.903 -7.602 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.352 13.279 -7.058 1.00 0.00 H new ATOM 197 N GLY A 19 -8.243 10.494 -9.209 1.00 0.00 N ATOM 198 CA GLY A 19 -7.835 9.417 -10.091 1.00 0.00 C ATOM 199 C GLY A 19 -6.331 9.378 -10.298 1.00 0.00 C ATOM 200 O GLY A 19 -5.838 8.673 -11.178 1.00 0.00 O ATOM 0 H GLY A 19 -7.763 11.380 -9.366 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.167 8.465 -9.676 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.329 9.534 -11.056 1.00 0.00 H new ATOM 204 N ASN A 20 -5.601 10.139 -9.485 1.00 0.00 N ATOM 205 CA ASN A 20 -4.147 10.192 -9.582 1.00 0.00 C ATOM 206 C ASN A 20 -3.536 10.645 -8.257 1.00 0.00 C ATOM 207 O ASN A 20 -4.168 11.368 -7.486 1.00 0.00 O ATOM 208 CB ASN A 20 -3.726 11.139 -10.712 1.00 0.00 C ATOM 209 CG ASN A 20 -2.256 11.517 -10.650 1.00 0.00 C ATOM 210 OD1 ASN A 20 -1.378 10.677 -10.849 1.00 0.00 O ATOM 211 ND2 ASN A 20 -1.983 12.786 -10.371 1.00 0.00 N ATOM 0 H ASN A 20 -5.995 10.728 -8.751 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.779 9.191 -9.806 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -3.934 10.666 -11.672 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -4.331 12.044 -10.665 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -1.014 13.099 -10.314 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -2.743 13.448 -10.213 1.00 0.00 H new ATOM 218 N CYS A 21 -2.303 10.220 -8.005 1.00 0.00 N ATOM 219 CA CYS A 21 -1.603 10.588 -6.779 1.00 0.00 C ATOM 220 C CYS A 21 -0.133 10.885 -7.065 1.00 0.00 C ATOM 221 O CYS A 21 0.475 10.264 -7.937 1.00 0.00 O ATOM 222 CB CYS A 21 -1.723 9.469 -5.741 1.00 0.00 C ATOM 223 SG CYS A 21 -2.180 10.050 -4.075 1.00 0.00 S ATOM 0 H CYS A 21 -1.767 9.621 -8.633 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.066 11.490 -6.379 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.468 8.750 -6.081 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.773 8.939 -5.682 1.00 0.00 H new ATOM 228 N PRO A 22 0.462 11.848 -6.337 1.00 0.00 N ATOM 229 CA PRO A 22 1.858 12.223 -6.526 1.00 0.00 C ATOM 230 C PRO A 22 2.824 11.308 -5.776 1.00 0.00 C ATOM 231 O PRO A 22 3.566 10.540 -6.391 1.00 0.00 O ATOM 232 CB PRO A 22 1.919 13.647 -5.975 1.00 0.00 C ATOM 233 CG PRO A 22 0.793 13.760 -4.994 1.00 0.00 C ATOM 234 CD PRO A 22 -0.186 12.644 -5.282 1.00 0.00 C ATOM 0 HA PRO A 22 2.161 12.143 -7.570 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.877 13.838 -5.492 1.00 0.00 H new ATOM 0 HB3 PRO A 22 1.814 14.380 -6.775 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.167 13.686 -3.973 1.00 0.00 H new ATOM 0 HG3 PRO A 22 0.304 14.730 -5.084 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.376 12.044 -4.392 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.148 13.035 -5.614 1.00 0.00 H new ATOM 242 N ASN A 23 2.815 11.392 -4.450 1.00 0.00 N ATOM 243 CA ASN A 23 3.697 10.568 -3.626 1.00 0.00 C ATOM 244 C ASN A 23 3.046 10.260 -2.281 1.00 0.00 C ATOM 245 O ASN A 23 3.720 10.186 -1.254 1.00 0.00 O ATOM 246 CB ASN A 23 5.049 11.266 -3.407 1.00 0.00 C ATOM 247 CG ASN A 23 5.160 12.591 -4.140 1.00 0.00 C ATOM 248 OD1 ASN A 23 4.373 13.572 -3.713 1.00 0.00 O flip ATOM 249 ND2 ASN A 23 5.944 12.730 -5.080 1.00 0.00 N flip ATOM 0 H ASN A 23 2.209 12.020 -3.922 1.00 0.00 H new ATOM 0 HA ASN A 23 3.870 9.631 -4.155 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.196 11.434 -2.340 1.00 0.00 H new ATOM 0 HB3 ASN A 23 5.850 10.606 -3.739 1.00 0.00 H new ATOM 0 HD21 ASN A 23 6.530 11.949 -5.375 1.00 0.00 H new ATOM 0 HD22 ASN A 23 6.007 13.626 -5.563 1.00 0.00 H new ATOM 256 N ALA A 24 1.728 10.084 -2.297 1.00 0.00 N ATOM 257 CA ALA A 24 0.981 9.789 -1.081 1.00 0.00 C ATOM 258 C ALA A 24 1.379 8.436 -0.498 1.00 0.00 C ATOM 259 O ALA A 24 1.800 7.535 -1.222 1.00 0.00 O ATOM 260 CB ALA A 24 -0.513 9.824 -1.363 1.00 0.00 C ATOM 0 H ALA A 24 1.156 10.141 -3.140 1.00 0.00 H new ATOM 0 HA ALA A 24 1.223 10.554 -0.343 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.061 9.602 -0.447 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.792 10.814 -1.722 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.758 9.081 -2.122 1.00 0.00 H new ATOM 266 N VAL A 25 1.238 8.303 0.818 1.00 0.00 N ATOM 267 CA VAL A 25 1.576 7.063 1.506 1.00 0.00 C ATOM 268 C VAL A 25 0.322 6.245 1.813 1.00 0.00 C ATOM 269 O VAL A 25 0.396 5.034 2.014 1.00 0.00 O ATOM 270 CB VAL A 25 2.335 7.343 2.819 1.00 0.00 C ATOM 271 CG1 VAL A 25 1.480 8.167 3.770 1.00 0.00 C ATOM 272 CG2 VAL A 25 2.773 6.041 3.474 1.00 0.00 C ATOM 0 H VAL A 25 0.891 9.042 1.430 1.00 0.00 H new ATOM 0 HA VAL A 25 2.221 6.491 0.838 1.00 0.00 H new ATOM 0 HB VAL A 25 3.228 7.921 2.581 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.035 8.353 4.690 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.227 9.118 3.301 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.565 7.622 4.002 1.00 0.00 H new ATOM 0 HG21 VAL A 25 3.307 6.260 4.399 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.896 5.433 3.697 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.430 5.496 2.796 1.00 0.00 H new ATOM 282 N THR A 26 -0.825 6.917 1.842 1.00 0.00 N ATOM 283 CA THR A 26 -2.094 6.255 2.119 1.00 0.00 C ATOM 284 C THR A 26 -3.231 6.970 1.403 1.00 0.00 C ATOM 285 O THR A 26 -3.260 8.200 1.338 1.00 0.00 O ATOM 286 CB THR A 26 -2.361 6.224 3.625 1.00 0.00 C ATOM 287 OG1 THR A 26 -1.157 6.387 4.353 1.00 0.00 O ATOM 288 CG2 THR A 26 -3.008 4.938 4.092 1.00 0.00 C ATOM 0 H THR A 26 -0.901 7.921 1.677 1.00 0.00 H new ATOM 0 HA THR A 26 -2.036 5.230 1.752 1.00 0.00 H new ATOM 0 HB THR A 26 -3.050 7.048 3.812 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.350 6.366 5.314 1.00 0.00 H new ATOM 0 HG21 THR A 26 -3.170 4.982 5.169 1.00 0.00 H new ATOM 0 HG22 THR A 26 -3.965 4.808 3.587 1.00 0.00 H new ATOM 0 HG23 THR A 26 -2.356 4.097 3.857 1.00 0.00 H new ATOM 296 N CYS A 27 -4.166 6.199 0.859 1.00 0.00 N ATOM 297 CA CYS A 27 -5.299 6.774 0.143 1.00 0.00 C ATOM 298 C CYS A 27 -6.533 5.889 0.264 1.00 0.00 C ATOM 299 O CYS A 27 -6.438 4.663 0.237 1.00 0.00 O ATOM 300 CB CYS A 27 -4.961 6.982 -1.340 1.00 0.00 C ATOM 301 SG CYS A 27 -3.615 5.924 -1.968 1.00 0.00 S ATOM 0 H CYS A 27 -4.162 5.180 0.900 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.514 7.741 0.598 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -5.857 6.797 -1.933 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.687 8.026 -1.494 1.00 0.00 H new ATOM 306 N THR A 28 -7.693 6.525 0.383 1.00 0.00 N ATOM 307 CA THR A 28 -8.951 5.802 0.490 1.00 0.00 C ATOM 308 C THR A 28 -9.626 5.735 -0.873 1.00 0.00 C ATOM 309 O THR A 28 -10.241 6.704 -1.318 1.00 0.00 O ATOM 310 CB THR A 28 -9.875 6.485 1.499 1.00 0.00 C ATOM 311 OG1 THR A 28 -9.187 6.757 2.707 1.00 0.00 O ATOM 312 CG2 THR A 28 -11.099 5.664 1.841 1.00 0.00 C ATOM 0 H THR A 28 -7.786 7.540 0.408 1.00 0.00 H new ATOM 0 HA THR A 28 -8.745 4.790 0.838 1.00 0.00 H new ATOM 0 HB THR A 28 -10.200 7.406 1.015 1.00 0.00 H new ATOM 0 HG1 THR A 28 -9.795 7.195 3.338 1.00 0.00 H new ATOM 0 HG21 THR A 28 -11.711 6.206 2.561 1.00 0.00 H new ATOM 0 HG22 THR A 28 -11.679 5.481 0.936 1.00 0.00 H new ATOM 0 HG23 THR A 28 -10.790 4.712 2.272 1.00 0.00 H new ATOM 320 N ASN A 29 -9.490 4.592 -1.542 1.00 0.00 N ATOM 321 CA ASN A 29 -10.057 4.393 -2.848 1.00 0.00 C ATOM 322 C ASN A 29 -9.199 5.082 -3.899 1.00 0.00 C ATOM 323 O ASN A 29 -8.019 5.353 -3.679 1.00 0.00 O ATOM 324 CB ASN A 29 -11.507 4.901 -2.898 1.00 0.00 C ATOM 325 CG ASN A 29 -12.293 4.540 -1.652 1.00 0.00 C ATOM 326 OD1 ASN A 29 -12.443 3.364 -1.319 1.00 0.00 O ATOM 327 ND2 ASN A 29 -12.800 5.552 -0.957 1.00 0.00 N ATOM 0 H ASN A 29 -8.981 3.785 -1.182 1.00 0.00 H new ATOM 0 HA ASN A 29 -10.074 3.325 -3.063 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -11.505 5.984 -3.021 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -12.005 4.482 -3.772 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -13.339 5.370 -0.110 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -12.651 6.511 -1.270 1.00 0.00 H new ATOM 334 N SER A 30 -9.811 5.352 -5.031 1.00 0.00 N ATOM 335 CA SER A 30 -9.150 6.012 -6.162 1.00 0.00 C ATOM 336 C SER A 30 -8.374 5.013 -7.018 1.00 0.00 C ATOM 337 O SER A 30 -8.577 3.805 -6.915 1.00 0.00 O ATOM 338 CB SER A 30 -8.203 7.111 -5.661 1.00 0.00 C ATOM 339 OG SER A 30 -8.248 8.248 -6.502 1.00 0.00 O ATOM 0 H SER A 30 -10.789 5.122 -5.205 1.00 0.00 H new ATOM 0 HA SER A 30 -9.928 6.459 -6.781 1.00 0.00 H new ATOM 0 HB2 SER A 30 -8.477 7.396 -4.645 1.00 0.00 H new ATOM 0 HB3 SER A 30 -7.184 6.726 -5.620 1.00 0.00 H new ATOM 0 HG SER A 30 -8.969 8.142 -7.157 1.00 0.00 H new ATOM 345 N GLN A 31 -7.510 5.529 -7.886 1.00 0.00 N ATOM 346 CA GLN A 31 -6.729 4.679 -8.779 1.00 0.00 C ATOM 347 C GLN A 31 -5.298 5.188 -8.925 1.00 0.00 C ATOM 348 O GLN A 31 -4.916 5.698 -9.979 1.00 0.00 O ATOM 349 CB GLN A 31 -7.397 4.609 -10.154 1.00 0.00 C ATOM 350 CG GLN A 31 -7.978 5.936 -10.617 1.00 0.00 C ATOM 351 CD GLN A 31 -8.011 6.065 -12.127 1.00 0.00 C ATOM 352 OE1 GLN A 31 -9.053 5.879 -12.755 1.00 0.00 O ATOM 353 NE2 GLN A 31 -6.866 6.387 -12.718 1.00 0.00 N ATOM 0 H GLN A 31 -7.333 6.528 -7.990 1.00 0.00 H new ATOM 0 HA GLN A 31 -6.690 3.682 -8.341 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -6.666 4.267 -10.887 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -8.192 3.864 -10.125 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -8.990 6.041 -10.225 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -7.388 6.752 -10.200 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -6.026 6.532 -12.158 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -6.827 6.489 -13.732 1.00 0.00 H new ATOM 362 N HIS A 32 -4.505 5.043 -7.868 1.00 0.00 N ATOM 363 CA HIS A 32 -3.113 5.486 -7.894 1.00 0.00 C ATOM 364 C HIS A 32 -2.454 5.299 -6.529 1.00 0.00 C ATOM 365 O HIS A 32 -1.682 6.147 -6.080 1.00 0.00 O ATOM 366 CB HIS A 32 -3.025 6.951 -8.330 1.00 0.00 C ATOM 367 CG HIS A 32 -2.284 7.145 -9.617 1.00 0.00 C ATOM 368 ND1 HIS A 32 -2.730 7.229 -10.892 1.00 0.00 N flip ATOM 369 CD2 HIS A 32 -0.912 7.268 -9.684 1.00 0.00 C flip ATOM 370 CE1 HIS A 32 -1.631 7.401 -11.697 1.00 0.00 C flip ATOM 371 NE2 HIS A 32 -0.546 7.421 -10.944 1.00 0.00 N flip ATOM 0 H HIS A 32 -4.800 4.624 -6.986 1.00 0.00 H new ATOM 0 HA HIS A 32 -2.577 4.872 -8.618 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -4.033 7.352 -8.436 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -2.533 7.527 -7.546 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -3.702 7.175 -11.198 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -0.241 7.243 -8.838 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -1.651 7.503 -12.772 1.00 0.00 H new ATOM 380 N CYS A 33 -2.760 4.182 -5.879 1.00 0.00 N ATOM 381 CA CYS A 33 -2.195 3.883 -4.570 1.00 0.00 C ATOM 382 C CYS A 33 -1.098 2.829 -4.682 1.00 0.00 C ATOM 383 O CYS A 33 -0.920 2.005 -3.785 1.00 0.00 O ATOM 384 CB CYS A 33 -3.289 3.400 -3.619 1.00 0.00 C ATOM 385 SG CYS A 33 -4.554 4.655 -3.242 1.00 0.00 S ATOM 0 H CYS A 33 -3.396 3.469 -6.237 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.756 4.798 -4.171 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.776 2.528 -4.056 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.827 3.074 -2.687 1.00 0.00 H new ATOM 390 N VAL A 34 -0.363 2.860 -5.792 1.00 0.00 N ATOM 391 CA VAL A 34 0.717 1.907 -6.022 1.00 0.00 C ATOM 392 C VAL A 34 1.777 2.006 -4.932 1.00 0.00 C ATOM 393 O VAL A 34 2.485 1.041 -4.649 1.00 0.00 O ATOM 394 CB VAL A 34 1.385 2.127 -7.392 1.00 0.00 C ATOM 395 CG1 VAL A 34 0.520 1.563 -8.507 1.00 0.00 C ATOM 396 CG2 VAL A 34 1.672 3.607 -7.620 1.00 0.00 C ATOM 0 H VAL A 34 -0.497 3.535 -6.545 1.00 0.00 H new ATOM 0 HA VAL A 34 0.268 0.914 -6.003 1.00 0.00 H new ATOM 0 HB VAL A 34 2.336 1.594 -7.399 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.010 1.729 -9.467 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.378 0.493 -8.352 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.449 2.062 -8.503 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.144 3.740 -8.593 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.738 4.168 -7.590 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.340 3.972 -6.840 1.00 0.00 H new ATOM 406 N LYS A 35 1.880 3.183 -4.323 1.00 0.00 N ATOM 407 CA LYS A 35 2.851 3.414 -3.263 1.00 0.00 C ATOM 408 C LYS A 35 2.144 3.699 -1.941 1.00 0.00 C ATOM 409 O LYS A 35 2.580 4.544 -1.161 1.00 0.00 O ATOM 410 CB LYS A 35 3.765 4.585 -3.632 1.00 0.00 C ATOM 411 CG LYS A 35 4.962 4.747 -2.707 1.00 0.00 C ATOM 412 CD LYS A 35 5.733 3.447 -2.551 1.00 0.00 C ATOM 413 CE LYS A 35 7.232 3.669 -2.675 1.00 0.00 C ATOM 414 NZ LYS A 35 7.687 4.848 -1.886 1.00 0.00 N ATOM 0 H LYS A 35 1.301 3.992 -4.547 1.00 0.00 H new ATOM 0 HA LYS A 35 3.456 2.515 -3.146 1.00 0.00 H new ATOM 0 HB2 LYS A 35 4.123 4.447 -4.652 1.00 0.00 H new ATOM 0 HB3 LYS A 35 3.182 5.506 -3.621 1.00 0.00 H new ATOM 0 HG2 LYS A 35 5.624 5.518 -3.101 1.00 0.00 H new ATOM 0 HG3 LYS A 35 4.622 5.088 -1.729 1.00 0.00 H new ATOM 0 HD2 LYS A 35 5.509 3.004 -1.581 1.00 0.00 H new ATOM 0 HD3 LYS A 35 5.406 2.736 -3.309 1.00 0.00 H new ATOM 0 HE2 LYS A 35 7.760 2.779 -2.334 1.00 0.00 H new ATOM 0 HE3 LYS A 35 7.492 3.812 -3.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 8.647 4.675 -1.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 7.691 5.692 -2.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 7.040 5.001 -1.086 1.00 0.00 H new ATOM 428 N ALA A 36 1.048 2.988 -1.699 1.00 0.00 N ATOM 429 CA ALA A 36 0.278 3.165 -0.475 1.00 0.00 C ATOM 430 C ALA A 36 0.451 1.972 0.460 1.00 0.00 C ATOM 431 O ALA A 36 0.325 0.821 0.045 1.00 0.00 O ATOM 432 CB ALA A 36 -1.193 3.373 -0.804 1.00 0.00 C ATOM 0 H ALA A 36 0.674 2.284 -2.335 1.00 0.00 H new ATOM 0 HA ALA A 36 0.653 4.051 0.037 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -1.757 3.504 0.119 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.305 4.261 -1.427 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -1.572 2.503 -1.341 1.00 0.00 H new ATOM 438 N ASN A 37 0.739 2.259 1.727 1.00 0.00 N ATOM 439 CA ASN A 37 0.931 1.208 2.722 1.00 0.00 C ATOM 440 C ASN A 37 -0.336 0.373 2.885 1.00 0.00 C ATOM 441 O ASN A 37 -0.272 -0.807 3.231 1.00 0.00 O ATOM 442 CB ASN A 37 1.328 1.819 4.068 1.00 0.00 C ATOM 443 CG ASN A 37 2.365 0.986 4.796 1.00 0.00 C ATOM 444 OD1 ASN A 37 3.528 0.934 4.396 1.00 0.00 O ATOM 445 ND2 ASN A 37 1.948 0.328 5.872 1.00 0.00 N ATOM 0 H ASN A 37 0.844 3.207 2.088 1.00 0.00 H new ATOM 0 HA ASN A 37 1.732 0.556 2.374 1.00 0.00 H new ATOM 0 HB2 ASN A 37 1.720 2.823 3.907 1.00 0.00 H new ATOM 0 HB3 ASN A 37 0.442 1.920 4.694 1.00 0.00 H new ATOM 0 HD21 ASN A 37 2.601 -0.249 6.402 1.00 0.00 H new ATOM 0 HD22 ASN A 37 0.975 0.400 6.168 1.00 0.00 H new ATOM 452 N THR A 38 -1.483 0.993 2.632 1.00 0.00 N ATOM 453 CA THR A 38 -2.767 0.309 2.746 1.00 0.00 C ATOM 454 C THR A 38 -3.828 1.020 1.913 1.00 0.00 C ATOM 455 O THR A 38 -4.015 2.231 2.037 1.00 0.00 O ATOM 456 CB THR A 38 -3.203 0.245 4.211 1.00 0.00 C ATOM 457 OG1 THR A 38 -2.088 0.385 5.075 1.00 0.00 O ATOM 458 CG2 THR A 38 -3.902 -1.048 4.571 1.00 0.00 C ATOM 0 H THR A 38 -1.551 1.970 2.346 1.00 0.00 H new ATOM 0 HA THR A 38 -2.652 -0.707 2.367 1.00 0.00 H new ATOM 0 HB THR A 38 -3.906 1.068 4.338 1.00 0.00 H new ATOM 0 HG1 THR A 38 -2.389 0.343 6.007 1.00 0.00 H new ATOM 0 HG21 THR A 38 -4.185 -1.028 5.624 1.00 0.00 H new ATOM 0 HG22 THR A 38 -4.796 -1.162 3.957 1.00 0.00 H new ATOM 0 HG23 THR A 38 -3.230 -1.887 4.392 1.00 0.00 H new ATOM 466 N CYS A 39 -4.519 0.268 1.060 1.00 0.00 N ATOM 467 CA CYS A 39 -5.554 0.844 0.210 1.00 0.00 C ATOM 468 C CYS A 39 -6.839 0.026 0.278 1.00 0.00 C ATOM 469 O CYS A 39 -6.805 -1.186 0.485 1.00 0.00 O ATOM 470 CB CYS A 39 -5.067 0.934 -1.241 1.00 0.00 C ATOM 471 SG CYS A 39 -4.127 -0.524 -1.814 1.00 0.00 S ATOM 0 H CYS A 39 -4.381 -0.736 0.940 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.767 1.848 0.577 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.929 1.074 -1.893 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -4.440 1.820 -1.347 1.00 0.00 H new ATOM 476 N THR A 40 -7.971 0.697 0.092 1.00 0.00 N ATOM 477 CA THR A 40 -9.271 0.035 0.119 1.00 0.00 C ATOM 478 C THR A 40 -9.842 -0.031 -1.304 1.00 0.00 C ATOM 479 O THR A 40 -9.235 -0.650 -2.177 1.00 0.00 O ATOM 480 CB THR A 40 -10.216 0.770 1.076 1.00 0.00 C ATOM 481 OG1 THR A 40 -11.551 0.328 0.909 1.00 0.00 O ATOM 482 CG2 THR A 40 -10.201 2.273 0.897 1.00 0.00 C ATOM 0 H THR A 40 -8.015 1.702 -0.080 1.00 0.00 H new ATOM 0 HA THR A 40 -9.159 -0.985 0.487 1.00 0.00 H new ATOM 0 HB THR A 40 -9.849 0.536 2.075 1.00 0.00 H new ATOM 0 HG1 THR A 40 -12.135 0.810 1.531 1.00 0.00 H new ATOM 0 HG21 THR A 40 -10.892 2.731 1.605 1.00 0.00 H new ATOM 0 HG22 THR A 40 -9.194 2.651 1.076 1.00 0.00 H new ATOM 0 HG23 THR A 40 -10.506 2.521 -0.120 1.00 0.00 H new ATOM 490 N GLY A 41 -10.988 0.613 -1.549 1.00 0.00 N ATOM 491 CA GLY A 41 -11.567 0.610 -2.884 1.00 0.00 C ATOM 492 C GLY A 41 -10.711 1.369 -3.857 1.00 0.00 C ATOM 493 O GLY A 41 -11.119 2.410 -4.371 1.00 0.00 O ATOM 0 H GLY A 41 -11.520 1.132 -0.851 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -11.687 -0.418 -3.228 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -12.562 1.053 -2.851 1.00 0.00 H new ATOM 497 N SER A 42 -9.519 0.860 -4.112 1.00 0.00 N ATOM 498 CA SER A 42 -8.604 1.514 -5.016 1.00 0.00 C ATOM 499 C SER A 42 -7.797 0.463 -5.729 1.00 0.00 C ATOM 500 O SER A 42 -7.576 -0.615 -5.191 1.00 0.00 O ATOM 501 CB SER A 42 -7.668 2.451 -4.246 1.00 0.00 C ATOM 502 OG SER A 42 -7.200 3.505 -5.066 1.00 0.00 O ATOM 0 H SER A 42 -9.166 -0.005 -3.703 1.00 0.00 H new ATOM 0 HA SER A 42 -9.168 2.107 -5.736 1.00 0.00 H new ATOM 0 HB2 SER A 42 -8.193 2.864 -3.385 1.00 0.00 H new ATOM 0 HB3 SER A 42 -6.820 1.884 -3.861 1.00 0.00 H new ATOM 0 HG SER A 42 -7.026 4.296 -4.514 1.00 0.00 H new ATOM 508 N THR A 43 -7.362 0.761 -6.931 1.00 0.00 N ATOM 509 CA THR A 43 -6.596 -0.205 -7.685 1.00 0.00 C ATOM 510 C THR A 43 -5.101 0.102 -7.579 1.00 0.00 C ATOM 511 O THR A 43 -4.640 0.497 -6.509 1.00 0.00 O ATOM 512 CB THR A 43 -7.114 -0.237 -9.134 1.00 0.00 C ATOM 513 OG1 THR A 43 -6.182 0.332 -10.038 1.00 0.00 O ATOM 514 CG2 THR A 43 -8.432 0.499 -9.319 1.00 0.00 C ATOM 0 H THR A 43 -7.522 1.651 -7.403 1.00 0.00 H new ATOM 0 HA THR A 43 -6.726 -1.205 -7.272 1.00 0.00 H new ATOM 0 HB THR A 43 -7.263 -1.296 -9.347 1.00 0.00 H new ATOM 0 HG1 THR A 43 -6.543 0.293 -10.948 1.00 0.00 H new ATOM 0 HG21 THR A 43 -8.740 0.437 -10.363 1.00 0.00 H new ATOM 0 HG22 THR A 43 -9.195 0.043 -8.688 1.00 0.00 H new ATOM 0 HG23 THR A 43 -8.307 1.545 -9.039 1.00 0.00 H new ATOM 522 N ASP A 44 -4.346 -0.077 -8.663 1.00 0.00 N ATOM 523 CA ASP A 44 -2.901 0.182 -8.654 1.00 0.00 C ATOM 524 C ASP A 44 -2.316 0.093 -7.235 1.00 0.00 C ATOM 525 O ASP A 44 -1.990 1.113 -6.632 1.00 0.00 O ATOM 526 CB ASP A 44 -2.617 1.562 -9.256 1.00 0.00 C ATOM 527 CG ASP A 44 -1.810 1.479 -10.536 1.00 0.00 C ATOM 528 OD1 ASP A 44 -1.847 0.418 -11.193 1.00 0.00 O ATOM 529 OD2 ASP A 44 -1.141 2.476 -10.881 1.00 0.00 O ATOM 0 H ASP A 44 -4.708 -0.400 -9.560 1.00 0.00 H new ATOM 0 HA ASP A 44 -2.419 -0.586 -9.258 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -3.561 2.069 -9.457 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -2.078 2.169 -8.528 1.00 0.00 H new ATOM 534 N CYS A 45 -2.196 -1.126 -6.699 1.00 0.00 N ATOM 535 CA CYS A 45 -1.663 -1.307 -5.350 1.00 0.00 C ATOM 536 C CYS A 45 -0.662 -2.457 -5.308 1.00 0.00 C ATOM 537 O CYS A 45 -1.045 -3.625 -5.259 1.00 0.00 O ATOM 538 CB CYS A 45 -2.802 -1.567 -4.357 1.00 0.00 C ATOM 539 SG CYS A 45 -3.599 -0.053 -3.720 1.00 0.00 S ATOM 0 H CYS A 45 -2.458 -1.990 -7.173 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.146 -0.390 -5.066 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.557 -2.186 -4.842 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.412 -2.140 -3.516 1.00 0.00 H new ATOM 544 N ASN A 46 0.623 -2.115 -5.329 1.00 0.00 N ATOM 545 CA ASN A 46 1.681 -3.118 -5.296 1.00 0.00 C ATOM 546 C ASN A 46 2.389 -3.131 -3.943 1.00 0.00 C ATOM 547 O ASN A 46 2.755 -4.191 -3.438 1.00 0.00 O ATOM 548 CB ASN A 46 2.694 -2.857 -6.414 1.00 0.00 C ATOM 549 CG ASN A 46 3.778 -3.916 -6.470 1.00 0.00 C ATOM 550 OD1 ASN A 46 3.574 -5.002 -7.014 1.00 0.00 O ATOM 551 ND2 ASN A 46 4.940 -3.604 -5.907 1.00 0.00 N ATOM 0 H ASN A 46 0.956 -1.152 -5.369 1.00 0.00 H new ATOM 0 HA ASN A 46 1.222 -4.095 -5.449 1.00 0.00 H new ATOM 0 HB2 ASN A 46 2.174 -2.822 -7.371 1.00 0.00 H new ATOM 0 HB3 ASN A 46 3.152 -1.879 -6.265 1.00 0.00 H new ATOM 0 HD21 ASN A 46 5.707 -4.276 -5.914 1.00 0.00 H new ATOM 0 HD22 ASN A 46 5.065 -2.692 -5.467 1.00 0.00 H new ATOM 558 N THR A 47 2.581 -1.951 -3.361 1.00 0.00 N ATOM 559 CA THR A 47 3.248 -1.842 -2.068 1.00 0.00 C ATOM 560 C THR A 47 2.272 -2.094 -0.918 1.00 0.00 C ATOM 561 O THR A 47 2.676 -2.500 0.172 1.00 0.00 O ATOM 562 CB THR A 47 3.902 -0.464 -1.921 1.00 0.00 C ATOM 563 OG1 THR A 47 4.875 -0.477 -0.891 1.00 0.00 O ATOM 564 CG2 THR A 47 2.920 0.645 -1.607 1.00 0.00 C ATOM 0 H THR A 47 2.286 -1.061 -3.762 1.00 0.00 H new ATOM 0 HA THR A 47 4.023 -2.607 -2.024 1.00 0.00 H new ATOM 0 HB THR A 47 4.352 -0.260 -2.892 1.00 0.00 H new ATOM 0 HG1 THR A 47 5.282 0.411 -0.814 1.00 0.00 H new ATOM 0 HG21 THR A 47 3.455 1.590 -1.517 1.00 0.00 H new ATOM 0 HG22 THR A 47 2.186 0.718 -2.409 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.411 0.426 -0.668 1.00 0.00 H new ATOM 572 N ALA A 48 0.988 -1.847 -1.165 1.00 0.00 N ATOM 573 CA ALA A 48 -0.036 -2.048 -0.144 1.00 0.00 C ATOM 574 C ALA A 48 -0.136 -3.518 0.256 1.00 0.00 C ATOM 575 O ALA A 48 0.224 -4.407 -0.514 1.00 0.00 O ATOM 576 CB ALA A 48 -1.382 -1.542 -0.638 1.00 0.00 C ATOM 0 H ALA A 48 0.633 -1.509 -2.059 1.00 0.00 H new ATOM 0 HA ALA A 48 0.253 -1.478 0.739 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -2.135 -1.699 0.134 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.310 -0.478 -0.864 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.667 -2.086 -1.539 1.00 0.00 H new ATOM 582 N GLN A 49 -0.627 -3.764 1.470 1.00 0.00 N ATOM 583 CA GLN A 49 -0.776 -5.126 1.975 1.00 0.00 C ATOM 584 C GLN A 49 -2.199 -5.645 1.772 1.00 0.00 C ATOM 585 O GLN A 49 -2.539 -6.738 2.225 1.00 0.00 O ATOM 586 CB GLN A 49 -0.409 -5.182 3.458 1.00 0.00 C ATOM 587 CG GLN A 49 -1.338 -4.368 4.344 1.00 0.00 C ATOM 588 CD GLN A 49 -2.360 -5.229 5.060 1.00 0.00 C ATOM 589 OE1 GLN A 49 -2.081 -6.369 5.428 1.00 0.00 O ATOM 590 NE2 GLN A 49 -3.555 -4.683 5.261 1.00 0.00 N ATOM 0 H GLN A 49 -0.928 -3.038 2.120 1.00 0.00 H new ATOM 0 HA GLN A 49 -0.099 -5.766 1.410 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -0.422 -6.221 3.788 1.00 0.00 H new ATOM 0 HB3 GLN A 49 0.611 -4.820 3.586 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -0.747 -3.823 5.080 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -1.855 -3.625 3.737 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.743 -3.734 4.939 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -4.284 -5.213 5.738 1.00 0.00 H new ATOM 599 N THR A 50 -3.025 -4.860 1.089 1.00 0.00 N ATOM 600 CA THR A 50 -4.404 -5.243 0.822 1.00 0.00 C ATOM 601 C THR A 50 -5.079 -4.195 -0.057 1.00 0.00 C ATOM 602 O THR A 50 -4.590 -3.071 -0.176 1.00 0.00 O ATOM 603 CB THR A 50 -5.168 -5.420 2.135 1.00 0.00 C ATOM 604 OG1 THR A 50 -6.283 -6.274 1.955 1.00 0.00 O ATOM 605 CG2 THR A 50 -5.678 -4.122 2.720 1.00 0.00 C ATOM 0 H THR A 50 -2.761 -3.951 0.709 1.00 0.00 H new ATOM 0 HA THR A 50 -4.410 -6.195 0.291 1.00 0.00 H new ATOM 0 HB THR A 50 -4.444 -5.849 2.828 1.00 0.00 H new ATOM 0 HG1 THR A 50 -6.341 -6.899 2.707 1.00 0.00 H new ATOM 0 HG21 THR A 50 -6.209 -4.326 3.650 1.00 0.00 H new ATOM 0 HG22 THR A 50 -4.837 -3.458 2.921 1.00 0.00 H new ATOM 0 HG23 THR A 50 -6.356 -3.645 2.012 1.00 0.00 H new ATOM 613 N CYS A 51 -6.195 -4.560 -0.678 1.00 0.00 N ATOM 614 CA CYS A 51 -6.908 -3.630 -1.547 1.00 0.00 C ATOM 615 C CYS A 51 -8.315 -4.128 -1.870 1.00 0.00 C ATOM 616 O CYS A 51 -8.530 -4.800 -2.880 1.00 0.00 O ATOM 617 CB CYS A 51 -6.124 -3.388 -2.847 1.00 0.00 C ATOM 618 SG CYS A 51 -4.758 -4.574 -3.150 1.00 0.00 S ATOM 0 H CYS A 51 -6.622 -5.483 -0.598 1.00 0.00 H new ATOM 0 HA CYS A 51 -6.998 -2.687 -1.007 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -6.817 -3.431 -3.687 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -5.713 -2.379 -2.825 1.00 0.00 H new ATOM 623 N THR A 52 -9.275 -3.778 -1.016 1.00 0.00 N ATOM 624 CA THR A 52 -10.666 -4.171 -1.222 1.00 0.00 C ATOM 625 C THR A 52 -11.266 -3.364 -2.368 1.00 0.00 C ATOM 626 O THR A 52 -11.137 -2.146 -2.399 1.00 0.00 O ATOM 627 CB THR A 52 -11.478 -3.952 0.060 1.00 0.00 C ATOM 628 OG1 THR A 52 -10.672 -3.382 1.076 1.00 0.00 O ATOM 629 CG2 THR A 52 -12.076 -5.227 0.615 1.00 0.00 C ATOM 0 H THR A 52 -9.114 -3.223 -0.175 1.00 0.00 H new ATOM 0 HA THR A 52 -10.699 -5.230 -1.476 1.00 0.00 H new ATOM 0 HB THR A 52 -12.288 -3.281 -0.225 1.00 0.00 H new ATOM 0 HG1 THR A 52 -11.210 -3.249 1.884 1.00 0.00 H new ATOM 0 HG21 THR A 52 -12.637 -5.001 1.522 1.00 0.00 H new ATOM 0 HG22 THR A 52 -12.744 -5.668 -0.125 1.00 0.00 H new ATOM 0 HG23 THR A 52 -11.278 -5.932 0.849 1.00 0.00 H new ATOM 637 N ASN A 53 -11.903 -4.041 -3.318 1.00 0.00 N ATOM 638 CA ASN A 53 -12.492 -3.358 -4.468 1.00 0.00 C ATOM 639 C ASN A 53 -11.401 -2.633 -5.254 1.00 0.00 C ATOM 640 O ASN A 53 -11.392 -1.405 -5.353 1.00 0.00 O ATOM 641 CB ASN A 53 -13.566 -2.368 -4.012 1.00 0.00 C ATOM 642 CG ASN A 53 -14.795 -3.063 -3.459 1.00 0.00 C ATOM 643 OD1 ASN A 53 -15.706 -3.426 -4.205 1.00 0.00 O ATOM 644 ND2 ASN A 53 -14.827 -3.254 -2.146 1.00 0.00 N ATOM 0 H ASN A 53 -12.025 -5.054 -3.317 1.00 0.00 H new ATOM 0 HA ASN A 53 -12.962 -4.099 -5.114 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -13.150 -1.710 -3.249 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -13.856 -1.738 -4.853 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -15.628 -3.718 -1.717 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -14.050 -2.937 -1.565 1.00 0.00 H new ATOM 651 N SER A 54 -10.470 -3.416 -5.785 1.00 0.00 N ATOM 652 CA SER A 54 -9.338 -2.896 -6.544 1.00 0.00 C ATOM 653 C SER A 54 -9.153 -3.681 -7.838 1.00 0.00 C ATOM 654 O SER A 54 -9.974 -4.527 -8.184 1.00 0.00 O ATOM 655 CB SER A 54 -8.078 -3.043 -5.702 1.00 0.00 C ATOM 656 OG SER A 54 -7.764 -4.409 -5.510 1.00 0.00 O ATOM 0 H SER A 54 -10.478 -4.433 -5.701 1.00 0.00 H new ATOM 0 HA SER A 54 -9.525 -1.850 -6.787 1.00 0.00 H new ATOM 0 HB2 SER A 54 -7.246 -2.538 -6.192 1.00 0.00 H new ATOM 0 HB3 SER A 54 -8.221 -2.558 -4.736 1.00 0.00 H new ATOM 0 HG SER A 54 -6.802 -4.545 -5.639 1.00 0.00 H new ATOM 662 N LYS A 55 -8.044 -3.424 -8.526 1.00 0.00 N ATOM 663 CA LYS A 55 -7.723 -4.143 -9.755 1.00 0.00 C ATOM 664 C LYS A 55 -6.206 -4.275 -9.918 1.00 0.00 C ATOM 665 O LYS A 55 -5.709 -4.587 -11.000 1.00 0.00 O ATOM 666 CB LYS A 55 -8.315 -3.416 -10.962 1.00 0.00 C ATOM 667 CG LYS A 55 -9.750 -3.815 -11.272 1.00 0.00 C ATOM 668 CD LYS A 55 -10.536 -2.660 -11.872 1.00 0.00 C ATOM 669 CE LYS A 55 -9.899 -2.159 -13.160 1.00 0.00 C ATOM 670 NZ LYS A 55 -9.471 -3.279 -14.043 1.00 0.00 N ATOM 0 H LYS A 55 -7.354 -2.724 -8.254 1.00 0.00 H new ATOM 0 HA LYS A 55 -8.157 -5.141 -9.694 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -8.276 -2.342 -10.783 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -7.695 -3.616 -11.836 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -9.752 -4.656 -11.965 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -10.239 -4.153 -10.359 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -11.559 -2.980 -12.072 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -10.592 -1.844 -11.152 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -10.609 -1.527 -13.694 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -9.037 -1.537 -12.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -9.494 -2.967 -15.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -8.504 -3.568 -13.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -10.116 -4.085 -13.919 1.00 0.00 H new ATOM 684 N ASP A 56 -5.485 -4.061 -8.820 1.00 0.00 N ATOM 685 CA ASP A 56 -4.034 -4.175 -8.792 1.00 0.00 C ATOM 686 C ASP A 56 -3.579 -4.567 -7.391 1.00 0.00 C ATOM 687 O ASP A 56 -3.604 -3.746 -6.474 1.00 0.00 O ATOM 688 CB ASP A 56 -3.377 -2.868 -9.218 1.00 0.00 C ATOM 689 CG ASP A 56 -3.681 -2.509 -10.658 1.00 0.00 C ATOM 690 OD1 ASP A 56 -4.817 -2.069 -10.934 1.00 0.00 O ATOM 691 OD2 ASP A 56 -2.782 -2.668 -11.512 1.00 0.00 O ATOM 0 H ASP A 56 -5.895 -3.803 -7.922 1.00 0.00 H new ATOM 0 HA ASP A 56 -3.730 -4.948 -9.498 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -3.719 -2.064 -8.566 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -2.298 -2.948 -9.087 1.00 0.00 H new ATOM 696 N CYS A 57 -3.177 -5.811 -7.225 1.00 0.00 N ATOM 697 CA CYS A 57 -2.731 -6.301 -5.925 1.00 0.00 C ATOM 698 C CYS A 57 -1.733 -7.443 -6.095 1.00 0.00 C ATOM 699 O CYS A 57 -2.101 -8.616 -6.047 1.00 0.00 O ATOM 700 CB CYS A 57 -3.936 -6.771 -5.100 1.00 0.00 C ATOM 701 SG CYS A 57 -5.242 -5.512 -4.886 1.00 0.00 S ATOM 0 H CYS A 57 -3.148 -6.506 -7.971 1.00 0.00 H new ATOM 0 HA CYS A 57 -2.235 -5.486 -5.398 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -4.369 -7.648 -5.580 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.587 -7.086 -4.116 1.00 0.00 H new ATOM 706 N PHE A 58 -0.470 -7.092 -6.308 1.00 0.00 N ATOM 707 CA PHE A 58 0.577 -8.089 -6.502 1.00 0.00 C ATOM 708 C PHE A 58 1.230 -8.493 -5.182 1.00 0.00 C ATOM 709 O PHE A 58 1.824 -9.567 -5.084 1.00 0.00 O ATOM 710 CB PHE A 58 1.644 -7.553 -7.460 1.00 0.00 C ATOM 711 CG PHE A 58 1.097 -6.880 -8.657 1.00 0.00 C ATOM 712 CD1 PHE A 58 0.678 -5.567 -8.589 1.00 0.00 C ATOM 713 CD2 PHE A 58 1.023 -7.556 -9.857 1.00 0.00 C ATOM 714 CE1 PHE A 58 0.191 -4.938 -9.703 1.00 0.00 C ATOM 715 CE2 PHE A 58 0.540 -6.930 -10.975 1.00 0.00 C ATOM 716 CZ PHE A 58 0.124 -5.622 -10.894 1.00 0.00 C ATOM 0 H PHE A 58 -0.146 -6.126 -6.351 1.00 0.00 H new ATOM 0 HA PHE A 58 0.108 -8.975 -6.930 1.00 0.00 H new ATOM 0 HB2 PHE A 58 2.281 -6.852 -6.921 1.00 0.00 H new ATOM 0 HB3 PHE A 58 2.279 -8.380 -7.779 1.00 0.00 H new ATOM 0 HD1 PHE A 58 0.735 -5.033 -7.652 1.00 0.00 H new ATOM 0 HD2 PHE A 58 1.348 -8.584 -9.915 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -0.139 -3.911 -9.647 1.00 0.00 H new ATOM 0 HE2 PHE A 58 0.486 -7.460 -11.914 1.00 0.00 H new ATOM 0 HZ PHE A 58 -0.259 -5.127 -11.774 1.00 0.00 H new ATOM 726 N GLU A 59 1.137 -7.630 -4.175 1.00 0.00 N ATOM 727 CA GLU A 59 1.742 -7.917 -2.877 1.00 0.00 C ATOM 728 C GLU A 59 0.714 -7.912 -1.745 1.00 0.00 C ATOM 729 O GLU A 59 0.988 -8.407 -0.652 1.00 0.00 O ATOM 730 CB GLU A 59 2.848 -6.902 -2.577 1.00 0.00 C ATOM 731 CG GLU A 59 4.107 -7.532 -2.003 1.00 0.00 C ATOM 732 CD GLU A 59 3.828 -8.378 -0.777 1.00 0.00 C ATOM 733 OE1 GLU A 59 3.226 -9.462 -0.928 1.00 0.00 O ATOM 734 OE2 GLU A 59 4.211 -7.957 0.335 1.00 0.00 O ATOM 0 H GLU A 59 0.653 -6.734 -4.230 1.00 0.00 H new ATOM 0 HA GLU A 59 2.165 -8.920 -2.932 1.00 0.00 H new ATOM 0 HB2 GLU A 59 3.102 -6.371 -3.494 1.00 0.00 H new ATOM 0 HB3 GLU A 59 2.469 -6.160 -1.874 1.00 0.00 H new ATOM 0 HG2 GLU A 59 4.580 -8.150 -2.766 1.00 0.00 H new ATOM 0 HG3 GLU A 59 4.817 -6.746 -1.744 1.00 0.00 H new ATOM 741 N ALA A 60 -0.465 -7.350 -1.999 1.00 0.00 N ATOM 742 CA ALA A 60 -1.509 -7.292 -0.981 1.00 0.00 C ATOM 743 C ALA A 60 -1.847 -8.685 -0.455 1.00 0.00 C ATOM 744 O ALA A 60 -1.408 -9.692 -1.009 1.00 0.00 O ATOM 745 CB ALA A 60 -2.755 -6.616 -1.531 1.00 0.00 C ATOM 0 H ALA A 60 -0.720 -6.932 -2.894 1.00 0.00 H new ATOM 0 HA ALA A 60 -1.130 -6.700 -0.148 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -3.522 -6.582 -0.757 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -2.510 -5.601 -1.844 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -3.127 -7.180 -2.387 1.00 0.00 H new ATOM 751 N ASN A 61 -2.626 -8.730 0.622 1.00 0.00 N ATOM 752 CA ASN A 61 -3.020 -9.996 1.231 1.00 0.00 C ATOM 753 C ASN A 61 -4.491 -10.304 0.966 1.00 0.00 C ATOM 754 O ASN A 61 -4.864 -11.461 0.769 1.00 0.00 O ATOM 755 CB ASN A 61 -2.761 -9.961 2.738 1.00 0.00 C ATOM 756 CG ASN A 61 -1.311 -10.234 3.082 1.00 0.00 C ATOM 757 OD1 ASN A 61 -0.577 -9.333 3.487 1.00 0.00 O ATOM 758 ND2 ASN A 61 -0.891 -11.483 2.923 1.00 0.00 N ATOM 0 H ASN A 61 -2.997 -7.904 1.091 1.00 0.00 H new ATOM 0 HA ASN A 61 -2.419 -10.785 0.779 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -3.047 -8.985 3.130 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -3.393 -10.700 3.230 1.00 0.00 H new ATOM 0 HD21 ASN A 61 0.075 -11.728 3.139 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -1.535 -12.198 2.584 1.00 0.00 H new ATOM 765 N THR A 62 -5.326 -9.268 0.963 1.00 0.00 N ATOM 766 CA THR A 62 -6.755 -9.447 0.723 1.00 0.00 C ATOM 767 C THR A 62 -7.135 -8.975 -0.675 1.00 0.00 C ATOM 768 O THR A 62 -6.650 -7.947 -1.146 1.00 0.00 O ATOM 769 CB THR A 62 -7.572 -8.687 1.770 1.00 0.00 C ATOM 770 OG1 THR A 62 -6.812 -8.481 2.947 1.00 0.00 O ATOM 771 CG2 THR A 62 -8.847 -9.400 2.165 1.00 0.00 C ATOM 0 H THR A 62 -5.040 -8.302 1.123 1.00 0.00 H new ATOM 0 HA THR A 62 -6.979 -10.511 0.802 1.00 0.00 H new ATOM 0 HB THR A 62 -7.835 -7.739 1.300 1.00 0.00 H new ATOM 0 HG1 THR A 62 -7.362 -8.020 3.615 1.00 0.00 H new ATOM 0 HG21 THR A 62 -9.379 -8.808 2.910 1.00 0.00 H new ATOM 0 HG22 THR A 62 -9.479 -9.530 1.286 1.00 0.00 H new ATOM 0 HG23 THR A 62 -8.603 -10.376 2.584 1.00 0.00 H new ATOM 779 N CYS A 63 -8.003 -9.734 -1.338 1.00 0.00 N ATOM 780 CA CYS A 63 -8.440 -9.386 -2.684 1.00 0.00 C ATOM 781 C CYS A 63 -9.913 -9.726 -2.895 1.00 0.00 C ATOM 782 O CYS A 63 -10.254 -10.853 -3.254 1.00 0.00 O ATOM 783 CB CYS A 63 -7.586 -10.117 -3.722 1.00 0.00 C ATOM 784 SG CYS A 63 -6.191 -9.136 -4.362 1.00 0.00 S ATOM 0 H CYS A 63 -8.415 -10.590 -0.966 1.00 0.00 H new ATOM 0 HA CYS A 63 -8.317 -8.310 -2.807 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -7.198 -11.033 -3.277 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -8.222 -10.412 -4.557 1.00 0.00 H new ATOM 789 N THR A 64 -10.779 -8.741 -2.683 1.00 0.00 N ATOM 790 CA THR A 64 -12.214 -8.931 -2.864 1.00 0.00 C ATOM 791 C THR A 64 -12.689 -8.191 -4.110 1.00 0.00 C ATOM 792 O THR A 64 -12.763 -6.963 -4.121 1.00 0.00 O ATOM 793 CB THR A 64 -12.979 -8.437 -1.636 1.00 0.00 C ATOM 794 OG1 THR A 64 -12.236 -7.450 -0.946 1.00 0.00 O ATOM 795 CG2 THR A 64 -13.304 -9.538 -0.650 1.00 0.00 C ATOM 0 H THR A 64 -10.512 -7.802 -2.386 1.00 0.00 H new ATOM 0 HA THR A 64 -12.409 -9.996 -2.989 1.00 0.00 H new ATOM 0 HB THR A 64 -13.913 -8.030 -2.023 1.00 0.00 H new ATOM 0 HG1 THR A 64 -11.964 -7.797 -0.071 1.00 0.00 H new ATOM 0 HG21 THR A 64 -13.847 -9.119 0.197 1.00 0.00 H new ATOM 0 HG22 THR A 64 -13.920 -10.293 -1.138 1.00 0.00 H new ATOM 0 HG23 THR A 64 -12.380 -9.996 -0.298 1.00 0.00 H new ATOM 803 N ASP A 65 -12.996 -8.943 -5.162 1.00 0.00 N ATOM 804 CA ASP A 65 -13.445 -8.346 -6.414 1.00 0.00 C ATOM 805 C ASP A 65 -12.346 -7.464 -6.996 1.00 0.00 C ATOM 806 O ASP A 65 -12.448 -6.237 -6.988 1.00 0.00 O ATOM 807 CB ASP A 65 -14.717 -7.525 -6.190 1.00 0.00 C ATOM 808 CG ASP A 65 -15.484 -7.287 -7.475 1.00 0.00 C ATOM 809 OD1 ASP A 65 -14.866 -7.360 -8.558 1.00 0.00 O ATOM 810 OD2 ASP A 65 -16.704 -7.026 -7.400 1.00 0.00 O ATOM 0 H ASP A 65 -12.942 -9.962 -5.173 1.00 0.00 H new ATOM 0 HA ASP A 65 -13.669 -9.145 -7.120 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -15.359 -8.042 -5.477 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -14.453 -6.566 -5.744 1.00 0.00 H new ATOM 815 N SER A 66 -11.290 -8.102 -7.491 1.00 0.00 N ATOM 816 CA SER A 66 -10.161 -7.381 -8.067 1.00 0.00 C ATOM 817 C SER A 66 -9.335 -8.291 -8.967 1.00 0.00 C ATOM 818 O SER A 66 -9.119 -9.459 -8.654 1.00 0.00 O ATOM 819 CB SER A 66 -9.277 -6.809 -6.957 1.00 0.00 C ATOM 820 OG SER A 66 -8.115 -6.201 -7.493 1.00 0.00 O ATOM 0 H SER A 66 -11.193 -9.117 -7.505 1.00 0.00 H new ATOM 0 HA SER A 66 -10.555 -6.563 -8.670 1.00 0.00 H new ATOM 0 HB2 SER A 66 -9.841 -6.077 -6.380 1.00 0.00 H new ATOM 0 HB3 SER A 66 -8.991 -7.605 -6.269 1.00 0.00 H new ATOM 0 HG SER A 66 -7.696 -5.638 -6.810 1.00 0.00 H new ATOM 826 N THR A 67 -8.864 -7.750 -10.080 1.00 0.00 N ATOM 827 CA THR A 67 -8.067 -8.528 -11.017 1.00 0.00 C ATOM 828 C THR A 67 -6.584 -8.271 -10.806 1.00 0.00 C ATOM 829 O THR A 67 -6.189 -7.182 -10.389 1.00 0.00 O ATOM 830 CB THR A 67 -8.452 -8.182 -12.457 1.00 0.00 C ATOM 831 OG1 THR A 67 -7.500 -8.697 -13.369 1.00 0.00 O ATOM 832 CG2 THR A 67 -8.566 -6.697 -12.705 1.00 0.00 C ATOM 0 H THR A 67 -9.018 -6.780 -10.356 1.00 0.00 H new ATOM 0 HA THR A 67 -8.268 -9.584 -10.837 1.00 0.00 H new ATOM 0 HB THR A 67 -9.431 -8.636 -12.610 1.00 0.00 H new ATOM 0 HG1 THR A 67 -6.726 -8.097 -13.408 1.00 0.00 H new ATOM 0 HG21 THR A 67 -8.842 -6.522 -13.745 1.00 0.00 H new ATOM 0 HG22 THR A 67 -9.330 -6.277 -12.051 1.00 0.00 H new ATOM 0 HG23 THR A 67 -7.609 -6.219 -12.498 1.00 0.00 H new ATOM 840 N ASN A 68 -5.769 -9.287 -11.087 1.00 0.00 N ATOM 841 CA ASN A 68 -4.318 -9.180 -10.918 1.00 0.00 C ATOM 842 C ASN A 68 -3.925 -9.352 -9.452 1.00 0.00 C ATOM 843 O ASN A 68 -3.238 -8.505 -8.878 1.00 0.00 O ATOM 844 CB ASN A 68 -3.806 -7.827 -11.434 1.00 0.00 C ATOM 845 CG ASN A 68 -4.414 -7.447 -12.770 1.00 0.00 C ATOM 846 OD1 ASN A 68 -4.959 -8.291 -13.480 1.00 0.00 O ATOM 847 ND2 ASN A 68 -4.320 -6.168 -13.118 1.00 0.00 N ATOM 0 H ASN A 68 -6.087 -10.193 -11.432 1.00 0.00 H new ATOM 0 HA ASN A 68 -3.859 -9.978 -11.502 1.00 0.00 H new ATOM 0 HB2 ASN A 68 -4.034 -7.053 -10.701 1.00 0.00 H new ATOM 0 HB3 ASN A 68 -2.721 -7.866 -11.530 1.00 0.00 H new ATOM 0 HD21 ASN A 68 -4.709 -5.851 -14.006 1.00 0.00 H new ATOM 0 HD22 ASN A 68 -3.859 -5.503 -12.497 1.00 0.00 H new ATOM 854 N CYS A 69 -4.364 -10.452 -8.849 1.00 0.00 N ATOM 855 CA CYS A 69 -4.055 -10.730 -7.450 1.00 0.00 C ATOM 856 C CYS A 69 -3.159 -11.961 -7.323 1.00 0.00 C ATOM 857 O CYS A 69 -3.621 -13.040 -6.954 1.00 0.00 O ATOM 858 CB CYS A 69 -5.346 -10.938 -6.655 1.00 0.00 C ATOM 859 SG CYS A 69 -6.293 -9.407 -6.372 1.00 0.00 S ATOM 0 H CYS A 69 -4.934 -11.164 -9.306 1.00 0.00 H new ATOM 0 HA CYS A 69 -3.519 -9.872 -7.043 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -5.977 -11.651 -7.185 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -5.100 -11.385 -5.692 1.00 0.00 H new ATOM 864 N TYR A 70 -1.879 -11.792 -7.640 1.00 0.00 N ATOM 865 CA TYR A 70 -0.920 -12.891 -7.572 1.00 0.00 C ATOM 866 C TYR A 70 -0.276 -12.985 -6.189 1.00 0.00 C ATOM 867 O TYR A 70 0.931 -13.197 -6.070 1.00 0.00 O ATOM 868 CB TYR A 70 0.163 -12.714 -8.639 1.00 0.00 C ATOM 869 CG TYR A 70 -0.374 -12.287 -9.987 1.00 0.00 C ATOM 870 CD1 TYR A 70 -0.765 -13.229 -10.931 1.00 0.00 C ATOM 871 CD2 TYR A 70 -0.490 -10.942 -10.316 1.00 0.00 C ATOM 872 CE1 TYR A 70 -1.256 -12.842 -12.164 1.00 0.00 C ATOM 873 CE2 TYR A 70 -0.979 -10.547 -11.547 1.00 0.00 C ATOM 874 CZ TYR A 70 -1.361 -11.502 -12.467 1.00 0.00 C ATOM 875 OH TYR A 70 -1.848 -11.113 -13.694 1.00 0.00 O ATOM 0 H TYR A 70 -1.481 -10.904 -7.947 1.00 0.00 H new ATOM 0 HA TYR A 70 -1.463 -13.818 -7.757 1.00 0.00 H new ATOM 0 HB2 TYR A 70 0.883 -11.972 -8.293 1.00 0.00 H new ATOM 0 HB3 TYR A 70 0.704 -13.653 -8.754 1.00 0.00 H new ATOM 0 HD1 TYR A 70 -0.684 -14.280 -10.698 1.00 0.00 H new ATOM 0 HD2 TYR A 70 -0.193 -10.192 -9.598 1.00 0.00 H new ATOM 0 HE1 TYR A 70 -1.556 -13.587 -12.886 1.00 0.00 H new ATOM 0 HE2 TYR A 70 -1.062 -9.497 -11.787 1.00 0.00 H new ATOM 0 HH TYR A 70 -1.858 -10.134 -13.747 1.00 0.00 H new ATOM 885 N LYS A 71 -1.088 -12.834 -5.146 1.00 0.00 N ATOM 886 CA LYS A 71 -0.594 -12.908 -3.774 1.00 0.00 C ATOM 887 C LYS A 71 -1.721 -12.660 -2.776 1.00 0.00 C ATOM 888 O LYS A 71 -1.517 -12.028 -1.741 1.00 0.00 O ATOM 889 CB LYS A 71 0.532 -11.893 -3.554 1.00 0.00 C ATOM 890 CG LYS A 71 1.685 -12.436 -2.726 1.00 0.00 C ATOM 891 CD LYS A 71 2.599 -13.320 -3.557 1.00 0.00 C ATOM 892 CE LYS A 71 4.027 -13.286 -3.038 1.00 0.00 C ATOM 893 NZ LYS A 71 5.010 -13.663 -4.092 1.00 0.00 N ATOM 0 H LYS A 71 -2.090 -12.660 -5.225 1.00 0.00 H new ATOM 0 HA LYS A 71 -0.202 -13.912 -3.611 1.00 0.00 H new ATOM 0 HB2 LYS A 71 0.912 -11.568 -4.523 1.00 0.00 H new ATOM 0 HB3 LYS A 71 0.124 -11.011 -3.060 1.00 0.00 H new ATOM 0 HG2 LYS A 71 2.258 -11.607 -2.311 1.00 0.00 H new ATOM 0 HG3 LYS A 71 1.293 -13.006 -1.884 1.00 0.00 H new ATOM 0 HD2 LYS A 71 2.229 -14.345 -3.541 1.00 0.00 H new ATOM 0 HD3 LYS A 71 2.580 -12.991 -4.596 1.00 0.00 H new ATOM 0 HE2 LYS A 71 4.256 -12.286 -2.669 1.00 0.00 H new ATOM 0 HE3 LYS A 71 4.122 -13.967 -2.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 5.972 -13.628 -3.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 4.808 -14.627 -4.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 4.937 -12.998 -4.888 1.00 0.00 H new ATOM 907 N ALA A 72 -2.910 -13.161 -3.093 1.00 0.00 N ATOM 908 CA ALA A 72 -4.068 -12.991 -2.224 1.00 0.00 C ATOM 909 C ALA A 72 -4.351 -14.259 -1.426 1.00 0.00 C ATOM 910 O ALA A 72 -4.111 -15.370 -1.899 1.00 0.00 O ATOM 911 CB ALA A 72 -5.287 -12.598 -3.042 1.00 0.00 C ATOM 0 H ALA A 72 -3.097 -13.688 -3.946 1.00 0.00 H new ATOM 0 HA ALA A 72 -3.844 -12.193 -1.517 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -6.145 -12.474 -2.381 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -5.090 -11.660 -3.560 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -5.502 -13.378 -3.773 1.00 0.00 H new ATOM 917 N THR A 73 -4.862 -14.083 -0.211 1.00 0.00 N ATOM 918 CA THR A 73 -5.179 -15.214 0.655 1.00 0.00 C ATOM 919 C THR A 73 -6.544 -15.805 0.313 1.00 0.00 C ATOM 920 O THR A 73 -6.760 -17.009 0.455 1.00 0.00 O ATOM 921 CB THR A 73 -5.154 -14.781 2.122 1.00 0.00 C ATOM 922 OG1 THR A 73 -5.372 -15.889 2.976 1.00 0.00 O ATOM 923 CG2 THR A 73 -6.194 -13.733 2.452 1.00 0.00 C ATOM 0 H THR A 73 -5.065 -13.170 0.196 1.00 0.00 H new ATOM 0 HA THR A 73 -4.423 -15.982 0.493 1.00 0.00 H new ATOM 0 HB THR A 73 -4.165 -14.351 2.281 1.00 0.00 H new ATOM 0 HG1 THR A 73 -5.351 -15.592 3.910 1.00 0.00 H new ATOM 0 HG21 THR A 73 -6.123 -13.470 3.507 1.00 0.00 H new ATOM 0 HG22 THR A 73 -6.021 -12.845 1.844 1.00 0.00 H new ATOM 0 HG23 THR A 73 -7.188 -14.128 2.243 1.00 0.00 H new ATOM 931 N ALA A 74 -7.463 -14.953 -0.132 1.00 0.00 N ATOM 932 CA ALA A 74 -8.807 -15.400 -0.485 1.00 0.00 C ATOM 933 C ALA A 74 -9.366 -14.615 -1.667 1.00 0.00 C ATOM 934 O ALA A 74 -9.129 -13.414 -1.795 1.00 0.00 O ATOM 935 CB ALA A 74 -9.731 -15.268 0.716 1.00 0.00 C ATOM 0 H ALA A 74 -7.303 -13.953 -0.256 1.00 0.00 H new ATOM 0 HA ALA A 74 -8.746 -16.447 -0.781 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -10.732 -15.604 0.444 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -9.353 -15.880 1.535 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -9.771 -14.225 1.031 1.00 0.00 H new ATOM 941 N CYS A 75 -10.116 -15.301 -2.526 1.00 0.00 N ATOM 942 CA CYS A 75 -10.717 -14.666 -3.695 1.00 0.00 C ATOM 943 C CYS A 75 -12.037 -15.340 -4.066 1.00 0.00 C ATOM 944 O CYS A 75 -12.114 -16.564 -4.164 1.00 0.00 O ATOM 945 CB CYS A 75 -9.754 -14.709 -4.885 1.00 0.00 C ATOM 946 SG CYS A 75 -10.436 -13.986 -6.415 1.00 0.00 S ATOM 0 H CYS A 75 -10.322 -16.296 -2.434 1.00 0.00 H new ATOM 0 HA CYS A 75 -10.920 -13.625 -3.443 1.00 0.00 H new ATOM 0 HB2 CYS A 75 -8.840 -14.177 -4.620 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -9.476 -15.745 -5.077 1.00 0.00 H new ATOM 951 N THR A 76 -13.072 -14.531 -4.277 1.00 0.00 N ATOM 952 CA THR A 76 -14.386 -15.048 -4.644 1.00 0.00 C ATOM 953 C THR A 76 -14.553 -15.073 -6.159 1.00 0.00 C ATOM 954 O THR A 76 -14.666 -16.139 -6.766 1.00 0.00 O ATOM 955 CB THR A 76 -15.488 -14.192 -4.015 1.00 0.00 C ATOM 956 OG1 THR A 76 -15.345 -14.146 -2.607 1.00 0.00 O ATOM 957 CG2 THR A 76 -16.883 -14.693 -4.319 1.00 0.00 C ATOM 0 H THR A 76 -13.025 -13.515 -4.200 1.00 0.00 H new ATOM 0 HA THR A 76 -14.467 -16.068 -4.267 1.00 0.00 H new ATOM 0 HB THR A 76 -15.371 -13.202 -4.456 1.00 0.00 H new ATOM 0 HG1 THR A 76 -16.057 -13.593 -2.224 1.00 0.00 H new ATOM 0 HG21 THR A 76 -17.616 -14.041 -3.843 1.00 0.00 H new ATOM 0 HG22 THR A 76 -17.043 -14.692 -5.397 1.00 0.00 H new ATOM 0 HG23 THR A 76 -16.997 -15.707 -3.936 1.00 0.00 H new ATOM 965 N ASN A 77 -14.561 -13.890 -6.763 1.00 0.00 N ATOM 966 CA ASN A 77 -14.705 -13.763 -8.208 1.00 0.00 C ATOM 967 C ASN A 77 -13.854 -12.610 -8.722 1.00 0.00 C ATOM 968 O ASN A 77 -14.234 -11.445 -8.603 1.00 0.00 O ATOM 969 CB ASN A 77 -16.172 -13.540 -8.580 1.00 0.00 C ATOM 970 CG ASN A 77 -16.384 -13.462 -10.078 1.00 0.00 C ATOM 971 OD1 ASN A 77 -15.671 -14.103 -10.851 1.00 0.00 O ATOM 972 ND2 ASN A 77 -17.366 -12.672 -10.498 1.00 0.00 N ATOM 0 H ASN A 77 -14.469 -13.001 -6.271 1.00 0.00 H new ATOM 0 HA ASN A 77 -14.364 -14.688 -8.673 1.00 0.00 H new ATOM 0 HB2 ASN A 77 -16.774 -14.352 -8.173 1.00 0.00 H new ATOM 0 HB3 ASN A 77 -16.525 -12.618 -8.118 1.00 0.00 H new ATOM 0 HD21 ASN A 77 -17.554 -12.578 -11.496 1.00 0.00 H new ATOM 0 HD22 ASN A 77 -17.932 -12.159 -9.822 1.00 0.00 H new ATOM 979 N SER A 78 -12.693 -12.936 -9.281 1.00 0.00 N ATOM 980 CA SER A 78 -11.787 -11.916 -9.793 1.00 0.00 C ATOM 981 C SER A 78 -10.780 -12.505 -10.782 1.00 0.00 C ATOM 982 O SER A 78 -10.881 -13.669 -11.167 1.00 0.00 O ATOM 983 CB SER A 78 -11.058 -11.252 -8.630 1.00 0.00 C ATOM 984 OG SER A 78 -9.776 -11.825 -8.426 1.00 0.00 O ATOM 0 H SER A 78 -12.359 -13.894 -9.390 1.00 0.00 H new ATOM 0 HA SER A 78 -12.377 -11.172 -10.328 1.00 0.00 H new ATOM 0 HB2 SER A 78 -10.954 -10.185 -8.826 1.00 0.00 H new ATOM 0 HB3 SER A 78 -11.652 -11.353 -7.722 1.00 0.00 H new ATOM 0 HG SER A 78 -9.876 -12.750 -8.117 1.00 0.00 H new ATOM 990 N SER A 79 -9.807 -11.687 -11.185 1.00 0.00 N ATOM 991 CA SER A 79 -8.777 -12.124 -12.127 1.00 0.00 C ATOM 992 C SER A 79 -7.401 -12.139 -11.479 1.00 0.00 C ATOM 993 O SER A 79 -7.150 -11.431 -10.504 1.00 0.00 O ATOM 994 CB SER A 79 -8.769 -11.230 -13.368 1.00 0.00 C ATOM 995 OG SER A 79 -9.165 -11.955 -14.520 1.00 0.00 O ATOM 0 H SER A 79 -9.711 -10.720 -10.874 1.00 0.00 H new ATOM 0 HA SER A 79 -9.017 -13.143 -12.429 1.00 0.00 H new ATOM 0 HB2 SER A 79 -9.442 -10.386 -13.216 1.00 0.00 H new ATOM 0 HB3 SER A 79 -7.771 -10.819 -13.518 1.00 0.00 H new ATOM 0 HG SER A 79 -9.154 -11.362 -15.300 1.00 0.00 H new ATOM 1001 N GLY A 80 -6.513 -12.962 -12.028 1.00 0.00 N ATOM 1002 CA GLY A 80 -5.168 -13.069 -11.497 1.00 0.00 C ATOM 1003 C GLY A 80 -5.148 -13.477 -10.036 1.00 0.00 C ATOM 1004 O GLY A 80 -4.133 -13.324 -9.362 1.00 0.00 O ATOM 0 H GLY A 80 -6.703 -13.558 -12.834 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -4.608 -13.798 -12.082 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -4.660 -12.111 -11.610 1.00 0.00 H new ATOM 1008 N CYS A 81 -6.271 -13.994 -9.545 1.00 0.00 N ATOM 1009 CA CYS A 81 -6.376 -14.416 -8.153 1.00 0.00 C ATOM 1010 C CYS A 81 -6.430 -15.942 -8.047 1.00 0.00 C ATOM 1011 O CYS A 81 -6.444 -16.638 -9.063 1.00 0.00 O ATOM 1012 CB CYS A 81 -7.617 -13.777 -7.517 1.00 0.00 C ATOM 1013 SG CYS A 81 -9.183 -14.645 -7.867 1.00 0.00 S ATOM 0 H CYS A 81 -7.121 -14.131 -10.092 1.00 0.00 H new ATOM 0 HA CYS A 81 -5.490 -14.082 -7.613 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -7.474 -13.734 -6.437 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -7.700 -12.749 -7.869 1.00 0.00 H new ATOM 1018 N PRO A 82 -6.459 -16.489 -6.816 1.00 0.00 N ATOM 1019 CA PRO A 82 -6.507 -17.938 -6.598 1.00 0.00 C ATOM 1020 C PRO A 82 -7.555 -18.628 -7.466 1.00 0.00 C ATOM 1021 O PRO A 82 -7.299 -19.689 -8.038 1.00 0.00 O ATOM 1022 CB PRO A 82 -6.867 -18.058 -5.119 1.00 0.00 C ATOM 1023 CG PRO A 82 -6.298 -16.827 -4.504 1.00 0.00 C ATOM 1024 CD PRO A 82 -6.442 -15.745 -5.540 1.00 0.00 C ATOM 0 HA PRO A 82 -5.567 -18.421 -6.863 1.00 0.00 H new ATOM 0 HB2 PRO A 82 -7.946 -18.113 -4.975 1.00 0.00 H new ATOM 0 HB3 PRO A 82 -6.440 -18.958 -4.677 1.00 0.00 H new ATOM 0 HG2 PRO A 82 -6.830 -16.565 -3.589 1.00 0.00 H new ATOM 0 HG3 PRO A 82 -5.252 -16.973 -4.234 1.00 0.00 H new ATOM 0 HD2 PRO A 82 -7.358 -15.172 -5.397 1.00 0.00 H new ATOM 0 HD3 PRO A 82 -5.614 -15.037 -5.499 1.00 0.00 H new