USER MOD reduce.3.24.130724 H: found=0, std=0, add=442, rem=0, adj=31 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 5:sc= -1.49! USER MOD Set 1.2: A 68 ASN : amide:sc= -0.287 K(o=-1.8,f=-6.9!) USER MOD Set 1.3: A 79 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 52 THR OG1 : rot 38:sc= 0.0598 USER MOD Set 2.2: A 64 THR OG1 : rot 180:sc= 0.00191 USER MOD Set 3.1: A 37 ASN : amide:sc= -0.419 K(o=-1.5,f=-3.3) USER MOD Set 3.2: A 38 THR OG1 : rot 180:sc= 0 USER MOD Set 3.3: A 49 GLN :FLIP amide:sc= -0.438 F(o=-3,f=-1.5) USER MOD Set 3.4: A 61 ASN :FLIP amide:sc= -1.89! F(o=-3,f=-1.5!) USER MOD Set 3.5: A 62 THR OG1 : rot 91:sc= 1.22 USER MOD Set 4.1: A 31 GLN :FLIP amide:sc= -1.63 F(o=-5.4,f=-4.4) USER MOD Set 4.2: A 43 THR OG1 : rot 133:sc= -2.73! USER MOD Set 5.1: A 20 ASN : amide:sc= -0.511 K(o=-3.8,f=-7.6) USER MOD Set 5.2: A 32 HIS :FLIP no HE2:sc= -3.29! F(o=-4.8,f=-3.8!) USER MOD Set 6.1: A 12 THR OG1 : rot 32:sc= 1.22 USER MOD Set 6.2: A 23 ASN :FLIP amide:sc= 0.567 F(o=-4!,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 USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 100:sc= -2.04 USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.0475 USER MOD Single : A 29 ASN : amide:sc= -3.15! C(o=-3.1!,f=-6!) USER MOD Single : A 30 SER OG : rot -88:sc= -2.08! USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0.00634 USER MOD Single : A 42 SER OG : rot -170:sc= -3.39 USER MOD Single : A 46 ASN : amide:sc= -0.0546 K(o=-0.055,f=-0.92!) USER MOD Single : A 47 THR OG1 : rot -55:sc= -0.0321 USER MOD Single : A 50 THR OG1 : rot 8:sc= 0.727 USER MOD Single : A 53 ASN : amide:sc= -0.338 X(o=-0.34,f=-0.13) USER MOD Single : A 54 SER OG : rot -150:sc= -2.01! USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 SER OG : rot 2:sc= -0.868 USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD Single : A 71 LYS NZ :NH3+ -151:sc= -0.186 (180deg=-0.876) 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= -0.613 K(o=-0.61,f=-1.2) USER MOD Single : A 78 SER OG : rot -173:sc= -0.242 USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A 8 -3.723 15.413 -6.853 1.00 0.00 N ATOM 81 CA CYS A 8 -3.770 15.719 -5.428 1.00 0.00 C ATOM 82 C CYS A 8 -2.387 16.104 -4.911 1.00 0.00 C ATOM 83 O CYS A 8 -1.590 15.243 -4.543 1.00 0.00 O ATOM 84 CB CYS A 8 -4.308 14.520 -4.643 1.00 0.00 C ATOM 85 SG CYS A 8 -6.006 14.742 -4.020 1.00 0.00 S ATOM 0 HA CYS A 8 -4.441 16.566 -5.284 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.279 13.638 -5.283 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.646 14.324 -3.800 1.00 0.00 H new ATOM 90 N THR A 9 -2.109 17.404 -4.889 1.00 0.00 N ATOM 91 CA THR A 9 -0.820 17.903 -4.419 1.00 0.00 C ATOM 92 C THR A 9 -0.998 18.836 -3.226 1.00 0.00 C ATOM 93 O THR A 9 -0.210 19.760 -3.025 1.00 0.00 O ATOM 94 CB THR A 9 -0.091 18.632 -5.548 1.00 0.00 C ATOM 95 OG1 THR A 9 -1.016 19.192 -6.463 1.00 0.00 O ATOM 96 CG2 THR A 9 0.845 17.738 -6.331 1.00 0.00 C ATOM 0 H THR A 9 -2.758 18.131 -5.191 1.00 0.00 H new ATOM 0 HA THR A 9 -0.222 17.049 -4.101 1.00 0.00 H new ATOM 0 HB THR A 9 0.498 19.407 -5.058 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.530 19.656 -7.177 1.00 0.00 H new ATOM 0 HG21 THR A 9 1.330 18.318 -7.116 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.602 17.329 -5.662 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.278 16.922 -6.780 1.00 0.00 H new ATOM 104 N SER A 10 -2.036 18.589 -2.434 1.00 0.00 N ATOM 105 CA SER A 10 -2.314 19.406 -1.259 1.00 0.00 C ATOM 106 C SER A 10 -2.043 18.626 0.023 1.00 0.00 C ATOM 107 O SER A 10 -1.590 19.187 1.020 1.00 0.00 O ATOM 108 CB SER A 10 -3.766 19.888 -1.278 1.00 0.00 C ATOM 109 OG SER A 10 -4.203 20.138 -2.603 1.00 0.00 O ATOM 0 H SER A 10 -2.699 17.829 -2.585 1.00 0.00 H new ATOM 0 HA SER A 10 -1.651 20.271 -1.284 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.408 19.138 -0.816 1.00 0.00 H new ATOM 0 HB3 SER A 10 -3.859 20.797 -0.684 1.00 0.00 H new ATOM 0 HG SER A 10 -5.134 20.443 -2.588 1.00 0.00 H new ATOM 115 N CYS A 11 -2.322 17.327 -0.014 1.00 0.00 N ATOM 116 CA CYS A 11 -2.108 16.466 1.143 1.00 0.00 C ATOM 117 C CYS A 11 -0.906 15.553 0.924 1.00 0.00 C ATOM 118 O CYS A 11 -0.475 15.343 -0.208 1.00 0.00 O ATOM 119 CB CYS A 11 -3.357 15.628 1.418 1.00 0.00 C ATOM 120 SG CYS A 11 -4.579 16.443 2.497 1.00 0.00 S ATOM 0 H CYS A 11 -2.697 16.848 -0.833 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.908 17.100 2.007 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.833 15.383 0.469 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.056 14.686 1.876 1.00 0.00 H new ATOM 0 HG CYS A 11 -5.600 15.656 2.668 1.00 0.00 H new ATOM 125 N THR A 12 -0.373 15.010 2.013 1.00 0.00 N ATOM 126 CA THR A 12 0.776 14.117 1.938 1.00 0.00 C ATOM 127 C THR A 12 0.466 12.778 2.602 1.00 0.00 C ATOM 128 O THR A 12 1.046 11.751 2.249 1.00 0.00 O ATOM 129 CB THR A 12 1.996 14.761 2.600 1.00 0.00 C ATOM 130 OG1 THR A 12 3.152 13.968 2.397 1.00 0.00 O ATOM 131 CG2 THR A 12 1.834 14.963 4.092 1.00 0.00 C ATOM 0 H THR A 12 -0.719 15.173 2.959 1.00 0.00 H new ATOM 0 HA THR A 12 0.998 13.938 0.886 1.00 0.00 H new ATOM 0 HB THR A 12 2.098 15.738 2.128 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.087 13.510 1.533 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.735 15.423 4.497 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.979 15.612 4.281 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.671 13.999 4.574 1.00 0.00 H new ATOM 139 N GLY A 13 -0.450 12.797 3.566 1.00 0.00 N ATOM 140 CA GLY A 13 -0.816 11.580 4.261 1.00 0.00 C ATOM 141 C GLY A 13 -1.596 10.619 3.384 1.00 0.00 C ATOM 142 O GLY A 13 -1.082 9.573 2.990 1.00 0.00 O ATOM 0 H GLY A 13 -0.944 13.634 3.877 1.00 0.00 H new ATOM 0 HA2 GLY A 13 0.087 11.086 4.621 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.413 11.832 5.138 1.00 0.00 H new ATOM 146 N ALA A 14 -2.839 10.976 3.080 1.00 0.00 N ATOM 147 CA ALA A 14 -3.691 10.136 2.246 1.00 0.00 C ATOM 148 C ALA A 14 -4.423 10.965 1.196 1.00 0.00 C ATOM 149 O ALA A 14 -4.661 12.158 1.386 1.00 0.00 O ATOM 150 CB ALA A 14 -4.688 9.377 3.109 1.00 0.00 C ATOM 0 H ALA A 14 -3.279 11.840 3.398 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.055 9.420 1.726 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.318 8.754 2.474 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.150 8.747 3.817 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.311 10.086 3.654 1.00 0.00 H new ATOM 156 N CYS A 15 -4.778 10.325 0.086 1.00 0.00 N ATOM 157 CA CYS A 15 -5.485 11.004 -0.996 1.00 0.00 C ATOM 158 C CYS A 15 -6.825 10.329 -1.277 1.00 0.00 C ATOM 159 O CYS A 15 -6.951 9.109 -1.176 1.00 0.00 O ATOM 160 CB CYS A 15 -4.631 11.032 -2.270 1.00 0.00 C ATOM 161 SG CYS A 15 -3.520 9.598 -2.473 1.00 0.00 S ATOM 0 H CYS A 15 -4.588 9.338 -0.088 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.673 12.030 -0.680 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.293 11.087 -3.134 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.031 11.942 -2.270 1.00 0.00 H new ATOM 166 N THR A 16 -7.824 11.133 -1.632 1.00 0.00 N ATOM 167 CA THR A 16 -9.155 10.616 -1.929 1.00 0.00 C ATOM 168 C THR A 16 -9.764 11.347 -3.119 1.00 0.00 C ATOM 169 O THR A 16 -9.690 12.573 -3.210 1.00 0.00 O ATOM 170 CB THR A 16 -10.066 10.760 -0.709 1.00 0.00 C ATOM 171 OG1 THR A 16 -10.280 12.126 -0.401 1.00 0.00 O ATOM 172 CG2 THR A 16 -9.516 10.091 0.532 1.00 0.00 C ATOM 0 H THR A 16 -7.736 12.145 -1.721 1.00 0.00 H new ATOM 0 HA THR A 16 -9.061 9.559 -2.180 1.00 0.00 H new ATOM 0 HB THR A 16 -10.998 10.266 -0.985 1.00 0.00 H new ATOM 0 HG1 THR A 16 -10.866 12.197 0.381 1.00 0.00 H new ATOM 0 HG21 THR A 16 -10.211 10.231 1.360 1.00 0.00 H new ATOM 0 HG22 THR A 16 -9.386 9.025 0.344 1.00 0.00 H new ATOM 0 HG23 THR A 16 -8.553 10.534 0.788 1.00 0.00 H new ATOM 180 N GLY A 17 -10.363 10.592 -4.033 1.00 0.00 N ATOM 181 CA GLY A 17 -10.971 11.194 -5.205 1.00 0.00 C ATOM 182 C GLY A 17 -9.974 12.005 -6.007 1.00 0.00 C ATOM 183 O GLY A 17 -10.229 13.161 -6.344 1.00 0.00 O ATOM 0 H GLY A 17 -10.438 9.576 -3.984 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -11.394 10.412 -5.836 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -11.796 11.836 -4.896 1.00 0.00 H new ATOM 187 N CYS A 18 -8.835 11.394 -6.308 1.00 0.00 N ATOM 188 CA CYS A 18 -7.788 12.060 -7.074 1.00 0.00 C ATOM 189 C CYS A 18 -7.085 11.078 -8.004 1.00 0.00 C ATOM 190 O CYS A 18 -6.584 10.042 -7.568 1.00 0.00 O ATOM 191 CB CYS A 18 -6.769 12.700 -6.130 1.00 0.00 C ATOM 192 SG CYS A 18 -7.171 14.411 -5.650 1.00 0.00 S ATOM 0 H CYS A 18 -8.612 10.437 -6.033 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.254 12.837 -7.680 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.691 12.090 -5.230 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.790 12.689 -6.608 1.00 0.00 H new ATOM 197 N GLY A 19 -7.049 11.414 -9.288 1.00 0.00 N ATOM 198 CA GLY A 19 -6.403 10.553 -10.261 1.00 0.00 C ATOM 199 C GLY A 19 -4.922 10.366 -9.985 1.00 0.00 C ATOM 200 O GLY A 19 -4.299 9.452 -10.524 1.00 0.00 O ATOM 0 H GLY A 19 -7.455 12.267 -9.673 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.894 9.580 -10.262 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -6.532 10.976 -11.257 1.00 0.00 H new ATOM 204 N ASN A 20 -4.356 11.231 -9.147 1.00 0.00 N ATOM 205 CA ASN A 20 -2.939 11.149 -8.807 1.00 0.00 C ATOM 206 C ASN A 20 -2.715 11.437 -7.326 1.00 0.00 C ATOM 207 O ASN A 20 -3.590 11.975 -6.647 1.00 0.00 O ATOM 208 CB ASN A 20 -2.131 12.131 -9.657 1.00 0.00 C ATOM 209 CG ASN A 20 -0.901 11.489 -10.268 1.00 0.00 C ATOM 210 OD1 ASN A 20 -0.413 10.468 -9.784 1.00 0.00 O ATOM 211 ND2 ASN A 20 -0.392 12.088 -11.339 1.00 0.00 N ATOM 0 H ASN A 20 -4.856 11.995 -8.692 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.601 10.134 -9.016 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.764 12.526 -10.451 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.828 12.977 -9.040 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.436 11.703 -11.794 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.829 12.933 -11.707 1.00 0.00 H new ATOM 218 N CYS A 21 -1.536 11.076 -6.833 1.00 0.00 N ATOM 219 CA CYS A 21 -1.188 11.296 -5.434 1.00 0.00 C ATOM 220 C CYS A 21 0.263 11.750 -5.301 1.00 0.00 C ATOM 221 O CYS A 21 1.093 11.465 -6.164 1.00 0.00 O ATOM 222 CB CYS A 21 -1.415 10.019 -4.623 1.00 0.00 C ATOM 223 SG CYS A 21 -3.166 9.535 -4.471 1.00 0.00 S ATOM 0 H CYS A 21 -0.803 10.628 -7.383 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.833 12.083 -5.043 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.863 9.203 -5.089 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.999 10.157 -3.625 1.00 0.00 H new ATOM 228 N PRO A 22 0.589 12.470 -4.213 1.00 0.00 N ATOM 229 CA PRO A 22 1.938 12.966 -3.973 1.00 0.00 C ATOM 230 C PRO A 22 2.836 11.935 -3.294 1.00 0.00 C ATOM 231 O PRO A 22 3.769 11.412 -3.906 1.00 0.00 O ATOM 232 CB PRO A 22 1.713 14.169 -3.059 1.00 0.00 C ATOM 233 CG PRO A 22 0.402 13.933 -2.374 1.00 0.00 C ATOM 234 CD PRO A 22 -0.336 12.858 -3.137 1.00 0.00 C ATOM 0 HA PRO A 22 2.452 13.208 -4.904 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.520 14.263 -2.333 1.00 0.00 H new ATOM 0 HB3 PRO A 22 1.691 15.095 -3.633 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.562 13.625 -1.341 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -0.184 14.851 -2.346 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.577 12.010 -2.496 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.278 13.232 -3.539 1.00 0.00 H new ATOM 242 N ASN A 23 2.551 11.649 -2.028 1.00 0.00 N ATOM 243 CA ASN A 23 3.337 10.685 -1.265 1.00 0.00 C ATOM 244 C ASN A 23 2.511 10.098 -0.123 1.00 0.00 C ATOM 245 O ASN A 23 2.979 9.995 1.010 1.00 0.00 O ATOM 246 CB ASN A 23 4.614 11.336 -0.713 1.00 0.00 C ATOM 247 CG ASN A 23 4.510 12.847 -0.592 1.00 0.00 C ATOM 248 OD1 ASN A 23 3.355 13.331 -0.149 1.00 0.00 O flip ATOM 249 ND2 ASN A 23 5.459 13.571 -0.894 1.00 0.00 N flip ATOM 0 H ASN A 23 1.781 12.071 -1.508 1.00 0.00 H new ATOM 0 HA ASN A 23 3.623 9.878 -1.939 1.00 0.00 H new ATOM 0 HB2 ASN A 23 4.835 10.914 0.267 1.00 0.00 H new ATOM 0 HB3 ASN A 23 5.452 11.087 -1.364 1.00 0.00 H new ATOM 0 HD21 ASN A 23 6.329 13.158 -1.230 1.00 0.00 H new ATOM 0 HD22 ASN A 23 5.375 14.584 -0.808 1.00 0.00 H new ATOM 256 N ALA A 24 1.279 9.711 -0.434 1.00 0.00 N ATOM 257 CA ALA A 24 0.385 9.133 0.562 1.00 0.00 C ATOM 258 C ALA A 24 0.546 7.618 0.628 1.00 0.00 C ATOM 259 O ALA A 24 0.581 6.943 -0.400 1.00 0.00 O ATOM 260 CB ALA A 24 -1.058 9.500 0.251 1.00 0.00 C ATOM 0 H ALA A 24 0.877 9.787 -1.368 1.00 0.00 H new ATOM 0 HA ALA A 24 0.650 9.543 1.536 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.715 9.062 1.002 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.168 10.584 0.261 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.327 9.117 -0.733 1.00 0.00 H new ATOM 266 N VAL A 25 0.643 7.090 1.844 1.00 0.00 N ATOM 267 CA VAL A 25 0.799 5.654 2.042 1.00 0.00 C ATOM 268 C VAL A 25 -0.551 4.938 2.062 1.00 0.00 C ATOM 269 O VAL A 25 -0.617 3.732 2.295 1.00 0.00 O ATOM 270 CB VAL A 25 1.549 5.345 3.353 1.00 0.00 C ATOM 271 CG1 VAL A 25 2.948 5.940 3.320 1.00 0.00 C ATOM 272 CG2 VAL A 25 0.769 5.863 4.553 1.00 0.00 C ATOM 0 H VAL A 25 0.616 7.635 2.706 1.00 0.00 H new ATOM 0 HA VAL A 25 1.383 5.288 1.198 1.00 0.00 H new ATOM 0 HB VAL A 25 1.641 4.263 3.450 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.462 5.712 4.253 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.505 5.514 2.485 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.881 7.021 3.198 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.315 5.635 5.468 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.642 6.942 4.466 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.209 5.384 4.585 1.00 0.00 H new ATOM 282 N THR A 26 -1.626 5.685 1.821 1.00 0.00 N ATOM 283 CA THR A 26 -2.967 5.113 1.815 1.00 0.00 C ATOM 284 C THR A 26 -3.969 6.089 1.206 1.00 0.00 C ATOM 285 O THR A 26 -3.947 7.282 1.509 1.00 0.00 O ATOM 286 CB THR A 26 -3.401 4.741 3.236 1.00 0.00 C ATOM 287 OG1 THR A 26 -2.299 4.773 4.126 1.00 0.00 O ATOM 288 CG2 THR A 26 -4.026 3.367 3.330 1.00 0.00 C ATOM 0 H THR A 26 -1.593 6.686 1.628 1.00 0.00 H new ATOM 0 HA THR A 26 -2.944 4.210 1.205 1.00 0.00 H new ATOM 0 HB THR A 26 -4.150 5.484 3.510 1.00 0.00 H new ATOM 0 HG1 THR A 26 -2.309 5.614 4.629 1.00 0.00 H new ATOM 0 HG21 THR A 26 -4.311 3.167 4.363 1.00 0.00 H new ATOM 0 HG22 THR A 26 -4.911 3.326 2.695 1.00 0.00 H new ATOM 0 HG23 THR A 26 -3.307 2.617 3.000 1.00 0.00 H new ATOM 296 N CYS A 27 -4.844 5.576 0.349 1.00 0.00 N ATOM 297 CA CYS A 27 -5.853 6.409 -0.299 1.00 0.00 C ATOM 298 C CYS A 27 -7.223 5.749 -0.238 1.00 0.00 C ATOM 299 O CYS A 27 -7.348 4.533 -0.387 1.00 0.00 O ATOM 300 CB CYS A 27 -5.492 6.692 -1.766 1.00 0.00 C ATOM 301 SG CYS A 27 -3.987 5.856 -2.367 1.00 0.00 S ATOM 0 H CYS A 27 -4.876 4.591 0.087 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.883 7.354 0.243 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.331 6.393 -2.395 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.367 7.767 -1.892 1.00 0.00 H new ATOM 306 N THR A 28 -8.251 6.564 -0.045 1.00 0.00 N ATOM 307 CA THR A 28 -9.617 6.071 0.009 1.00 0.00 C ATOM 308 C THR A 28 -10.282 6.265 -1.347 1.00 0.00 C ATOM 309 O THR A 28 -10.831 7.329 -1.628 1.00 0.00 O ATOM 310 CB THR A 28 -10.409 6.804 1.094 1.00 0.00 C ATOM 311 OG1 THR A 28 -9.543 7.295 2.101 1.00 0.00 O ATOM 312 CG2 THR A 28 -11.449 5.934 1.767 1.00 0.00 C ATOM 0 H THR A 28 -8.162 7.573 0.077 1.00 0.00 H new ATOM 0 HA THR A 28 -9.601 5.009 0.255 1.00 0.00 H new ATOM 0 HB THR A 28 -10.918 7.619 0.579 1.00 0.00 H new ATOM 0 HG1 THR A 28 -10.068 7.762 2.785 1.00 0.00 H new ATOM 0 HG21 THR A 28 -11.974 6.515 2.525 1.00 0.00 H new ATOM 0 HG22 THR A 28 -12.163 5.579 1.024 1.00 0.00 H new ATOM 0 HG23 THR A 28 -10.960 5.081 2.238 1.00 0.00 H new ATOM 320 N ASN A 29 -10.200 5.242 -2.196 1.00 0.00 N ATOM 321 CA ASN A 29 -10.757 5.292 -3.529 1.00 0.00 C ATOM 322 C ASN A 29 -9.791 6.016 -4.459 1.00 0.00 C ATOM 323 O ASN A 29 -8.712 6.444 -4.047 1.00 0.00 O ATOM 324 CB ASN A 29 -12.161 5.941 -3.521 1.00 0.00 C ATOM 325 CG ASN A 29 -12.229 7.308 -4.188 1.00 0.00 C ATOM 326 OD1 ASN A 29 -12.259 7.414 -5.415 1.00 0.00 O ATOM 327 ND2 ASN A 29 -12.271 8.362 -3.381 1.00 0.00 N ATOM 0 H ASN A 29 -9.743 4.358 -1.970 1.00 0.00 H new ATOM 0 HA ASN A 29 -10.889 4.277 -3.903 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -12.860 5.271 -4.022 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -12.497 6.038 -2.489 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -12.330 9.302 -3.772 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -12.244 8.231 -2.370 1.00 0.00 H new ATOM 334 N SER A 30 -10.186 6.125 -5.710 1.00 0.00 N ATOM 335 CA SER A 30 -9.377 6.772 -6.748 1.00 0.00 C ATOM 336 C SER A 30 -8.345 5.810 -7.329 1.00 0.00 C ATOM 337 O SER A 30 -8.447 4.597 -7.152 1.00 0.00 O ATOM 338 CB SER A 30 -8.666 8.010 -6.193 1.00 0.00 C ATOM 339 OG SER A 30 -8.811 9.105 -7.075 1.00 0.00 O ATOM 0 H SER A 30 -11.080 5.769 -6.048 1.00 0.00 H new ATOM 0 HA SER A 30 -10.057 7.076 -7.544 1.00 0.00 H new ATOM 0 HB2 SER A 30 -9.078 8.266 -5.217 1.00 0.00 H new ATOM 0 HB3 SER A 30 -7.608 7.793 -6.045 1.00 0.00 H new ATOM 0 HG SER A 30 -8.091 9.087 -7.740 1.00 0.00 H new ATOM 345 N GLN A 31 -7.365 6.356 -8.045 1.00 0.00 N ATOM 346 CA GLN A 31 -6.331 5.543 -8.672 1.00 0.00 C ATOM 347 C GLN A 31 -4.942 6.121 -8.419 1.00 0.00 C ATOM 348 O GLN A 31 -4.776 7.047 -7.624 1.00 0.00 O ATOM 349 CB GLN A 31 -6.584 5.452 -10.178 1.00 0.00 C ATOM 350 CG GLN A 31 -6.255 4.094 -10.774 1.00 0.00 C ATOM 351 CD GLN A 31 -7.241 3.675 -11.847 1.00 0.00 C ATOM 352 OE1 GLN A 31 -8.528 3.732 -11.524 1.00 0.00 O flip ATOM 353 NE2 GLN A 31 -6.851 3.304 -12.954 1.00 0.00 N flip ATOM 0 H GLN A 31 -7.267 7.359 -8.204 1.00 0.00 H new ATOM 0 HA GLN A 31 -6.371 4.547 -8.231 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -7.631 5.681 -10.376 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -5.990 6.214 -10.683 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -5.251 4.121 -11.198 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -6.246 3.346 -9.981 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -5.852 3.276 -13.160 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -7.526 3.025 -13.666 1.00 0.00 H new ATOM 362 N HIS A 32 -3.947 5.570 -9.111 1.00 0.00 N ATOM 363 CA HIS A 32 -2.567 6.026 -8.980 1.00 0.00 C ATOM 364 C HIS A 32 -2.022 5.766 -7.579 1.00 0.00 C ATOM 365 O HIS A 32 -1.114 6.459 -7.120 1.00 0.00 O ATOM 366 CB HIS A 32 -2.470 7.515 -9.312 1.00 0.00 C ATOM 367 CG HIS A 32 -2.086 7.784 -10.734 1.00 0.00 C ATOM 368 ND1 HIS A 32 -0.916 8.206 -11.272 1.00 0.00 N flip ATOM 369 CD2 HIS A 32 -2.955 7.622 -11.791 1.00 0.00 C flip ATOM 370 CE1 HIS A 32 -1.101 8.289 -12.630 1.00 0.00 C flip ATOM 371 NE2 HIS A 32 -2.339 7.931 -12.918 1.00 0.00 N flip ATOM 0 H HIS A 32 -4.073 4.803 -9.771 1.00 0.00 H new ATOM 0 HA HIS A 32 -1.961 5.459 -9.686 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -3.430 7.989 -9.107 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.738 7.980 -8.652 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -0.059 8.422 -10.763 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -3.981 7.293 -11.711 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -0.354 8.597 -13.347 1.00 0.00 H new ATOM 380 N CYS A 33 -2.574 4.762 -6.904 1.00 0.00 N ATOM 381 CA CYS A 33 -2.131 4.416 -5.559 1.00 0.00 C ATOM 382 C CYS A 33 -1.114 3.277 -5.599 1.00 0.00 C ATOM 383 O CYS A 33 -1.147 2.372 -4.764 1.00 0.00 O ATOM 384 CB CYS A 33 -3.329 4.023 -4.695 1.00 0.00 C ATOM 385 SG CYS A 33 -4.437 5.411 -4.296 1.00 0.00 S ATOM 0 H CYS A 33 -3.326 4.176 -7.266 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.649 5.290 -5.121 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.900 3.252 -5.212 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.966 3.582 -3.767 1.00 0.00 H new ATOM 390 N VAL A 34 -0.215 3.329 -6.577 1.00 0.00 N ATOM 391 CA VAL A 34 0.810 2.304 -6.735 1.00 0.00 C ATOM 392 C VAL A 34 1.713 2.224 -5.511 1.00 0.00 C ATOM 393 O VAL A 34 2.156 1.143 -5.123 1.00 0.00 O ATOM 394 CB VAL A 34 1.683 2.570 -7.975 1.00 0.00 C ATOM 395 CG1 VAL A 34 0.826 2.616 -9.230 1.00 0.00 C ATOM 396 CG2 VAL A 34 2.475 3.863 -7.810 1.00 0.00 C ATOM 0 H VAL A 34 -0.176 4.073 -7.274 1.00 0.00 H new ATOM 0 HA VAL A 34 0.284 1.357 -6.858 1.00 0.00 H new ATOM 0 HB VAL A 34 2.394 1.750 -8.077 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.460 2.805 -10.097 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.314 1.662 -9.356 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.089 3.414 -9.138 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.085 4.032 -8.697 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.786 4.697 -7.679 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.121 3.785 -6.935 1.00 0.00 H new ATOM 406 N LYS A 35 1.995 3.376 -4.919 1.00 0.00 N ATOM 407 CA LYS A 35 2.860 3.439 -3.752 1.00 0.00 C ATOM 408 C LYS A 35 2.050 3.578 -2.464 1.00 0.00 C ATOM 409 O LYS A 35 2.531 4.128 -1.473 1.00 0.00 O ATOM 410 CB LYS A 35 3.850 4.602 -3.906 1.00 0.00 C ATOM 411 CG LYS A 35 3.348 5.929 -3.352 1.00 0.00 C ATOM 412 CD LYS A 35 4.011 7.108 -4.046 1.00 0.00 C ATOM 413 CE LYS A 35 5.517 7.105 -3.834 1.00 0.00 C ATOM 414 NZ LYS A 35 6.251 6.715 -5.069 1.00 0.00 N ATOM 0 H LYS A 35 1.637 4.279 -5.229 1.00 0.00 H new ATOM 0 HA LYS A 35 3.417 2.505 -3.682 1.00 0.00 H new ATOM 0 HB2 LYS A 35 4.781 4.340 -3.403 1.00 0.00 H new ATOM 0 HB3 LYS A 35 4.083 4.728 -4.963 1.00 0.00 H new ATOM 0 HG2 LYS A 35 2.267 5.992 -3.478 1.00 0.00 H new ATOM 0 HG3 LYS A 35 3.547 5.976 -2.281 1.00 0.00 H new ATOM 0 HD2 LYS A 35 3.793 7.073 -5.113 1.00 0.00 H new ATOM 0 HD3 LYS A 35 3.591 8.039 -3.665 1.00 0.00 H new ATOM 0 HE2 LYS A 35 5.841 8.096 -3.517 1.00 0.00 H new ATOM 0 HE3 LYS A 35 5.769 6.415 -3.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 7.274 6.725 -4.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 5.961 5.759 -5.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 6.031 7.388 -5.831 1.00 0.00 H new ATOM 428 N ALA A 36 0.823 3.069 -2.483 1.00 0.00 N ATOM 429 CA ALA A 36 -0.047 3.131 -1.315 1.00 0.00 C ATOM 430 C ALA A 36 -0.114 1.778 -0.615 1.00 0.00 C ATOM 431 O ALA A 36 -0.246 0.743 -1.265 1.00 0.00 O ATOM 432 CB ALA A 36 -1.441 3.587 -1.716 1.00 0.00 C ATOM 0 H ALA A 36 0.409 2.609 -3.294 1.00 0.00 H new ATOM 0 HA ALA A 36 0.372 3.856 -0.617 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -2.078 3.628 -0.833 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.384 4.577 -2.169 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -1.861 2.883 -2.434 1.00 0.00 H new ATOM 438 N ASN A 37 -0.024 1.794 0.710 1.00 0.00 N ATOM 439 CA ASN A 37 -0.073 0.564 1.494 1.00 0.00 C ATOM 440 C ASN A 37 -1.406 -0.153 1.297 1.00 0.00 C ATOM 441 O ASN A 37 -1.443 -1.360 1.055 1.00 0.00 O ATOM 442 CB ASN A 37 0.137 0.872 2.977 1.00 0.00 C ATOM 443 CG ASN A 37 0.183 -0.382 3.828 1.00 0.00 C ATOM 444 OD1 ASN A 37 0.947 -1.306 3.550 1.00 0.00 O ATOM 445 ND2 ASN A 37 -0.636 -0.419 4.873 1.00 0.00 N ATOM 0 H ASN A 37 0.083 2.644 1.264 1.00 0.00 H new ATOM 0 HA ASN A 37 0.727 -0.090 1.148 1.00 0.00 H new ATOM 0 HB2 ASN A 37 1.067 1.427 3.102 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -0.668 1.517 3.329 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -0.648 -1.237 5.483 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -1.253 0.370 5.066 1.00 0.00 H new ATOM 452 N THR A 38 -2.496 0.598 1.401 1.00 0.00 N ATOM 453 CA THR A 38 -3.832 0.036 1.234 1.00 0.00 C ATOM 454 C THR A 38 -4.672 0.908 0.308 1.00 0.00 C ATOM 455 O THR A 38 -4.584 2.136 0.350 1.00 0.00 O ATOM 456 CB THR A 38 -4.524 -0.103 2.591 1.00 0.00 C ATOM 457 OG1 THR A 38 -3.690 -0.784 3.512 1.00 0.00 O ATOM 458 CG2 THR A 38 -5.836 -0.852 2.519 1.00 0.00 C ATOM 0 H THR A 38 -2.482 1.598 1.600 1.00 0.00 H new ATOM 0 HA THR A 38 -3.732 -0.952 0.785 1.00 0.00 H new ATOM 0 HB THR A 38 -4.724 0.917 2.919 1.00 0.00 H new ATOM 0 HG1 THR A 38 -4.150 -0.862 4.374 1.00 0.00 H new ATOM 0 HG21 THR A 38 -6.274 -0.915 3.515 1.00 0.00 H new ATOM 0 HG22 THR A 38 -6.520 -0.324 1.854 1.00 0.00 H new ATOM 0 HG23 THR A 38 -5.661 -1.857 2.136 1.00 0.00 H new ATOM 466 N CYS A 39 -5.481 0.272 -0.534 1.00 0.00 N ATOM 467 CA CYS A 39 -6.326 1.003 -1.472 1.00 0.00 C ATOM 468 C CYS A 39 -7.766 0.497 -1.438 1.00 0.00 C ATOM 469 O CYS A 39 -8.080 -0.549 -2.007 1.00 0.00 O ATOM 470 CB CYS A 39 -5.778 0.902 -2.904 1.00 0.00 C ATOM 471 SG CYS A 39 -4.118 0.157 -3.044 1.00 0.00 S ATOM 0 H CYS A 39 -5.569 -0.743 -0.586 1.00 0.00 H new ATOM 0 HA CYS A 39 -6.317 2.048 -1.162 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.475 0.315 -3.503 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.749 1.902 -3.337 1.00 0.00 H new ATOM 476 N THR A 40 -8.642 1.257 -0.787 1.00 0.00 N ATOM 477 CA THR A 40 -10.053 0.896 -0.700 1.00 0.00 C ATOM 478 C THR A 40 -10.811 1.481 -1.886 1.00 0.00 C ATOM 479 O THR A 40 -10.905 2.699 -2.032 1.00 0.00 O ATOM 480 CB THR A 40 -10.656 1.405 0.612 1.00 0.00 C ATOM 481 OG1 THR A 40 -9.640 1.680 1.559 1.00 0.00 O ATOM 482 CG2 THR A 40 -11.620 0.425 1.245 1.00 0.00 C ATOM 0 H THR A 40 -8.399 2.127 -0.312 1.00 0.00 H new ATOM 0 HA THR A 40 -10.139 -0.190 -0.722 1.00 0.00 H new ATOM 0 HB THR A 40 -11.202 2.310 0.347 1.00 0.00 H new ATOM 0 HG1 THR A 40 -10.046 2.006 2.389 1.00 0.00 H new ATOM 0 HG21 THR A 40 -12.011 0.846 2.171 1.00 0.00 H new ATOM 0 HG22 THR A 40 -12.444 0.230 0.558 1.00 0.00 H new ATOM 0 HG23 THR A 40 -11.100 -0.508 1.462 1.00 0.00 H new ATOM 490 N GLY A 41 -11.330 0.609 -2.747 1.00 0.00 N ATOM 491 CA GLY A 41 -12.045 1.076 -3.921 1.00 0.00 C ATOM 492 C GLY A 41 -11.147 1.882 -4.820 1.00 0.00 C ATOM 493 O GLY A 41 -11.548 2.917 -5.352 1.00 0.00 O ATOM 0 H GLY A 41 -11.269 -0.405 -2.653 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -12.443 0.223 -4.471 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -12.896 1.683 -3.614 1.00 0.00 H new ATOM 497 N SER A 42 -9.927 1.404 -4.991 1.00 0.00 N ATOM 498 CA SER A 42 -8.961 2.082 -5.824 1.00 0.00 C ATOM 499 C SER A 42 -8.203 1.054 -6.635 1.00 0.00 C ATOM 500 O SER A 42 -8.244 -0.129 -6.319 1.00 0.00 O ATOM 501 CB SER A 42 -7.981 2.886 -4.965 1.00 0.00 C ATOM 502 OG SER A 42 -8.663 3.625 -3.969 1.00 0.00 O ATOM 0 H SER A 42 -9.585 0.545 -4.560 1.00 0.00 H new ATOM 0 HA SER A 42 -9.483 2.771 -6.488 1.00 0.00 H new ATOM 0 HB2 SER A 42 -7.266 2.211 -4.495 1.00 0.00 H new ATOM 0 HB3 SER A 42 -7.410 3.565 -5.598 1.00 0.00 H new ATOM 0 HG SER A 42 -8.040 4.248 -3.539 1.00 0.00 H new ATOM 508 N THR A 43 -7.511 1.491 -7.670 1.00 0.00 N ATOM 509 CA THR A 43 -6.761 0.562 -8.493 1.00 0.00 C ATOM 510 C THR A 43 -5.272 0.927 -8.496 1.00 0.00 C ATOM 511 O THR A 43 -4.747 1.337 -7.462 1.00 0.00 O ATOM 512 CB THR A 43 -7.368 0.521 -9.907 1.00 0.00 C ATOM 513 OG1 THR A 43 -6.568 1.225 -10.840 1.00 0.00 O ATOM 514 CG2 THR A 43 -8.771 1.102 -9.983 1.00 0.00 C ATOM 0 H THR A 43 -7.452 2.468 -7.958 1.00 0.00 H new ATOM 0 HA THR A 43 -6.831 -0.443 -8.077 1.00 0.00 H new ATOM 0 HB THR A 43 -7.411 -0.540 -10.153 1.00 0.00 H new ATOM 0 HG1 THR A 43 -6.446 0.679 -11.644 1.00 0.00 H new ATOM 0 HG21 THR A 43 -9.135 1.040 -11.008 1.00 0.00 H new ATOM 0 HG22 THR A 43 -9.434 0.538 -9.327 1.00 0.00 H new ATOM 0 HG23 THR A 43 -8.750 2.145 -9.668 1.00 0.00 H new ATOM 522 N ASP A 44 -4.594 0.787 -9.640 1.00 0.00 N ATOM 523 CA ASP A 44 -3.166 1.109 -9.744 1.00 0.00 C ATOM 524 C ASP A 44 -2.448 0.939 -8.400 1.00 0.00 C ATOM 525 O ASP A 44 -2.001 1.913 -7.798 1.00 0.00 O ATOM 526 CB ASP A 44 -2.984 2.540 -10.254 1.00 0.00 C ATOM 527 CG ASP A 44 -1.734 2.699 -11.098 1.00 0.00 C ATOM 528 OD1 ASP A 44 -1.215 1.674 -11.589 1.00 0.00 O ATOM 529 OD2 ASP A 44 -1.275 3.847 -11.267 1.00 0.00 O ATOM 0 H ASP A 44 -5.012 0.452 -10.508 1.00 0.00 H new ATOM 0 HA ASP A 44 -2.721 0.411 -10.453 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -3.855 2.826 -10.843 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -2.935 3.222 -9.405 1.00 0.00 H new ATOM 534 N CYS A 45 -2.358 -0.304 -7.933 1.00 0.00 N ATOM 535 CA CYS A 45 -1.712 -0.597 -6.657 1.00 0.00 C ATOM 536 C CYS A 45 -0.793 -1.807 -6.768 1.00 0.00 C ATOM 537 O CYS A 45 -1.254 -2.945 -6.847 1.00 0.00 O ATOM 538 CB CYS A 45 -2.767 -0.846 -5.578 1.00 0.00 C ATOM 539 SG CYS A 45 -3.518 0.675 -4.914 1.00 0.00 S ATOM 0 H CYS A 45 -2.724 -1.123 -8.419 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.108 0.267 -6.381 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.554 -1.477 -5.992 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.310 -1.402 -4.759 1.00 0.00 H new ATOM 544 N ASN A 46 0.511 -1.550 -6.770 1.00 0.00 N ATOM 545 CA ASN A 46 1.499 -2.618 -6.867 1.00 0.00 C ATOM 546 C ASN A 46 2.205 -2.827 -5.530 1.00 0.00 C ATOM 547 O ASN A 46 2.556 -3.953 -5.173 1.00 0.00 O ATOM 548 CB ASN A 46 2.526 -2.295 -7.954 1.00 0.00 C ATOM 549 CG ASN A 46 3.521 -3.420 -8.161 1.00 0.00 C ATOM 550 OD1 ASN A 46 3.140 -4.569 -8.387 1.00 0.00 O ATOM 551 ND2 ASN A 46 4.808 -3.094 -8.083 1.00 0.00 N ATOM 0 H ASN A 46 0.908 -0.612 -6.706 1.00 0.00 H new ATOM 0 HA ASN A 46 0.978 -3.538 -7.132 1.00 0.00 H new ATOM 0 HB2 ASN A 46 2.008 -2.095 -8.892 1.00 0.00 H new ATOM 0 HB3 ASN A 46 3.062 -1.385 -7.685 1.00 0.00 H new ATOM 0 HD21 ASN A 46 5.524 -3.809 -8.212 1.00 0.00 H new ATOM 0 HD22 ASN A 46 5.079 -2.129 -7.894 1.00 0.00 H new ATOM 558 N THR A 47 2.412 -1.738 -4.797 1.00 0.00 N ATOM 559 CA THR A 47 3.078 -1.805 -3.500 1.00 0.00 C ATOM 560 C THR A 47 2.079 -2.094 -2.381 1.00 0.00 C ATOM 561 O THR A 47 2.447 -2.623 -1.333 1.00 0.00 O ATOM 562 CB THR A 47 3.814 -0.496 -3.212 1.00 0.00 C ATOM 563 OG1 THR A 47 2.901 0.521 -2.842 1.00 0.00 O ATOM 564 CG2 THR A 47 4.619 0.014 -4.389 1.00 0.00 C ATOM 0 H THR A 47 2.129 -0.799 -5.078 1.00 0.00 H new ATOM 0 HA THR A 47 3.799 -2.622 -3.537 1.00 0.00 H new ATOM 0 HB THR A 47 4.501 -0.726 -2.398 1.00 0.00 H new ATOM 0 HG1 THR A 47 2.214 0.612 -3.535 1.00 0.00 H new ATOM 0 HG21 THR A 47 5.115 0.945 -4.115 1.00 0.00 H new ATOM 0 HG22 THR A 47 5.368 -0.728 -4.666 1.00 0.00 H new ATOM 0 HG23 THR A 47 3.954 0.192 -5.234 1.00 0.00 H new ATOM 572 N ALA A 48 0.816 -1.742 -2.608 1.00 0.00 N ATOM 573 CA ALA A 48 -0.229 -1.964 -1.614 1.00 0.00 C ATOM 574 C ALA A 48 -0.310 -3.432 -1.212 1.00 0.00 C ATOM 575 O ALA A 48 -0.307 -4.321 -2.064 1.00 0.00 O ATOM 576 CB ALA A 48 -1.571 -1.488 -2.145 1.00 0.00 C ATOM 0 H ALA A 48 0.492 -1.303 -3.470 1.00 0.00 H new ATOM 0 HA ALA A 48 0.026 -1.387 -0.725 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -2.341 -1.660 -1.393 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.516 -0.423 -2.371 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.820 -2.039 -3.052 1.00 0.00 H new ATOM 582 N GLN A 49 -0.387 -3.679 0.093 1.00 0.00 N ATOM 583 CA GLN A 49 -0.475 -5.042 0.606 1.00 0.00 C ATOM 584 C GLN A 49 -1.911 -5.562 0.552 1.00 0.00 C ATOM 585 O GLN A 49 -2.180 -6.700 0.932 1.00 0.00 O ATOM 586 CB GLN A 49 0.047 -5.100 2.043 1.00 0.00 C ATOM 587 CG GLN A 49 -0.787 -4.294 3.026 1.00 0.00 C ATOM 588 CD GLN A 49 -0.515 -4.673 4.469 1.00 0.00 C ATOM 589 OE1 GLN A 49 -0.641 -5.959 4.777 1.00 0.00 O flip ATOM 590 NE2 GLN A 49 -0.194 -3.820 5.296 1.00 0.00 N flip ATOM 0 H GLN A 49 -0.390 -2.955 0.812 1.00 0.00 H new ATOM 0 HA GLN A 49 0.142 -5.680 -0.027 1.00 0.00 H new ATOM 0 HB2 GLN A 49 0.074 -6.140 2.369 1.00 0.00 H new ATOM 0 HB3 GLN A 49 1.073 -4.733 2.063 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -0.580 -3.233 2.888 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -1.844 -4.444 2.808 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -0.109 -2.843 5.015 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -0.013 -4.090 6.263 1.00 0.00 H new ATOM 599 N THR A 50 -2.830 -4.726 0.074 1.00 0.00 N ATOM 600 CA THR A 50 -4.231 -5.108 -0.033 1.00 0.00 C ATOM 601 C THR A 50 -5.044 -3.985 -0.671 1.00 0.00 C ATOM 602 O THR A 50 -4.633 -2.825 -0.658 1.00 0.00 O ATOM 603 CB THR A 50 -4.792 -5.457 1.347 1.00 0.00 C ATOM 604 OG1 THR A 50 -5.878 -6.357 1.236 1.00 0.00 O ATOM 605 CG2 THR A 50 -5.272 -4.250 2.116 1.00 0.00 C ATOM 0 H THR A 50 -2.626 -3.779 -0.245 1.00 0.00 H new ATOM 0 HA THR A 50 -4.303 -5.989 -0.671 1.00 0.00 H new ATOM 0 HB THR A 50 -3.962 -5.909 1.891 1.00 0.00 H new ATOM 0 HG1 THR A 50 -5.960 -6.658 0.307 1.00 0.00 H new ATOM 0 HG21 THR A 50 -5.658 -4.566 3.085 1.00 0.00 H new ATOM 0 HG22 THR A 50 -4.442 -3.559 2.263 1.00 0.00 H new ATOM 0 HG23 THR A 50 -6.063 -3.752 1.555 1.00 0.00 H new ATOM 613 N CYS A 51 -6.197 -4.336 -1.228 1.00 0.00 N ATOM 614 CA CYS A 51 -7.069 -3.356 -1.872 1.00 0.00 C ATOM 615 C CYS A 51 -8.352 -4.013 -2.378 1.00 0.00 C ATOM 616 O CYS A 51 -8.319 -5.099 -2.955 1.00 0.00 O ATOM 617 CB CYS A 51 -6.351 -2.647 -3.034 1.00 0.00 C ATOM 618 SG CYS A 51 -4.860 -3.495 -3.666 1.00 0.00 S ATOM 0 H CYS A 51 -6.552 -5.292 -1.248 1.00 0.00 H new ATOM 0 HA CYS A 51 -7.329 -2.611 -1.120 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -7.057 -2.527 -3.856 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -6.069 -1.646 -2.708 1.00 0.00 H new ATOM 623 N THR A 52 -9.480 -3.342 -2.160 1.00 0.00 N ATOM 624 CA THR A 52 -10.776 -3.855 -2.595 1.00 0.00 C ATOM 625 C THR A 52 -11.276 -3.089 -3.816 1.00 0.00 C ATOM 626 O THR A 52 -10.900 -1.936 -4.033 1.00 0.00 O ATOM 627 CB THR A 52 -11.795 -3.754 -1.460 1.00 0.00 C ATOM 628 OG1 THR A 52 -13.046 -4.287 -1.859 1.00 0.00 O ATOM 629 CG2 THR A 52 -12.031 -2.335 -0.991 1.00 0.00 C ATOM 0 H THR A 52 -9.523 -2.441 -1.684 1.00 0.00 H new ATOM 0 HA THR A 52 -10.654 -4.903 -2.869 1.00 0.00 H new ATOM 0 HB THR A 52 -11.366 -4.325 -0.637 1.00 0.00 H new ATOM 0 HG1 THR A 52 -12.901 -5.073 -2.426 1.00 0.00 H new ATOM 0 HG21 THR A 52 -12.765 -2.336 -0.185 1.00 0.00 H new ATOM 0 HG22 THR A 52 -11.094 -1.911 -0.629 1.00 0.00 H new ATOM 0 HG23 THR A 52 -12.404 -1.735 -1.821 1.00 0.00 H new ATOM 637 N ASN A 53 -12.118 -3.737 -4.619 1.00 0.00 N ATOM 638 CA ASN A 53 -12.659 -3.115 -5.825 1.00 0.00 C ATOM 639 C ASN A 53 -11.542 -2.474 -6.645 1.00 0.00 C ATOM 640 O ASN A 53 -11.752 -1.481 -7.340 1.00 0.00 O ATOM 641 CB ASN A 53 -13.712 -2.066 -5.460 1.00 0.00 C ATOM 642 CG ASN A 53 -14.982 -2.214 -6.276 1.00 0.00 C ATOM 643 OD1 ASN A 53 -15.493 -1.242 -6.831 1.00 0.00 O ATOM 644 ND2 ASN A 53 -15.496 -3.436 -6.355 1.00 0.00 N ATOM 0 H ASN A 53 -12.440 -4.691 -4.456 1.00 0.00 H new ATOM 0 HA ASN A 53 -13.132 -3.891 -6.427 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -13.952 -2.150 -4.400 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -13.298 -1.070 -5.615 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -16.348 -3.597 -6.892 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -15.039 -4.213 -5.879 1.00 0.00 H new ATOM 651 N SER A 54 -10.352 -3.055 -6.544 1.00 0.00 N ATOM 652 CA SER A 54 -9.183 -2.557 -7.257 1.00 0.00 C ATOM 653 C SER A 54 -8.979 -3.309 -8.568 1.00 0.00 C ATOM 654 O SER A 54 -9.677 -4.280 -8.858 1.00 0.00 O ATOM 655 CB SER A 54 -7.940 -2.727 -6.382 1.00 0.00 C ATOM 656 OG SER A 54 -6.777 -2.281 -7.056 1.00 0.00 O ATOM 0 H SER A 54 -10.171 -3.878 -5.970 1.00 0.00 H new ATOM 0 HA SER A 54 -9.344 -1.503 -7.482 1.00 0.00 H new ATOM 0 HB2 SER A 54 -8.064 -2.167 -5.455 1.00 0.00 H new ATOM 0 HB3 SER A 54 -7.825 -3.776 -6.107 1.00 0.00 H new ATOM 0 HG SER A 54 -6.002 -2.795 -6.746 1.00 0.00 H new ATOM 662 N LYS A 55 -7.996 -2.866 -9.342 1.00 0.00 N ATOM 663 CA LYS A 55 -7.664 -3.504 -10.610 1.00 0.00 C ATOM 664 C LYS A 55 -6.217 -3.992 -10.579 1.00 0.00 C ATOM 665 O LYS A 55 -5.590 -4.196 -11.619 1.00 0.00 O ATOM 666 CB LYS A 55 -7.866 -2.531 -11.773 1.00 0.00 C ATOM 667 CG LYS A 55 -9.227 -1.852 -11.767 1.00 0.00 C ATOM 668 CD LYS A 55 -9.335 -0.814 -12.873 1.00 0.00 C ATOM 669 CE LYS A 55 -10.717 -0.817 -13.507 1.00 0.00 C ATOM 670 NZ LYS A 55 -11.762 -0.334 -12.565 1.00 0.00 N ATOM 0 H LYS A 55 -7.412 -2.062 -9.112 1.00 0.00 H new ATOM 0 HA LYS A 55 -8.328 -4.356 -10.757 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -7.088 -1.768 -11.737 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -7.742 -3.069 -12.713 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -10.009 -2.601 -11.891 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -9.393 -1.375 -10.801 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -9.122 0.175 -12.467 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -8.583 -1.014 -13.636 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -10.710 -0.186 -14.396 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -10.963 -1.827 -13.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -12.689 -0.352 -13.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -11.787 -0.951 -11.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -11.542 0.639 -12.271 1.00 0.00 H new ATOM 684 N ASP A 56 -5.698 -4.158 -9.366 1.00 0.00 N ATOM 685 CA ASP A 56 -4.339 -4.599 -9.146 1.00 0.00 C ATOM 686 C ASP A 56 -4.281 -5.418 -7.855 1.00 0.00 C ATOM 687 O ASP A 56 -5.160 -6.241 -7.600 1.00 0.00 O ATOM 688 CB ASP A 56 -3.398 -3.391 -9.093 1.00 0.00 C ATOM 689 CG ASP A 56 -3.591 -2.460 -10.274 1.00 0.00 C ATOM 690 OD1 ASP A 56 -4.602 -1.727 -10.292 1.00 0.00 O ATOM 691 OD2 ASP A 56 -2.732 -2.465 -11.180 1.00 0.00 O ATOM 0 H ASP A 56 -6.219 -3.987 -8.506 1.00 0.00 H new ATOM 0 HA ASP A 56 -4.012 -5.233 -9.970 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -3.568 -2.841 -8.168 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -2.365 -3.738 -9.072 1.00 0.00 H new ATOM 696 N CYS A 57 -3.246 -5.193 -7.049 1.00 0.00 N ATOM 697 CA CYS A 57 -3.062 -5.907 -5.782 1.00 0.00 C ATOM 698 C CYS A 57 -2.345 -7.231 -6.015 1.00 0.00 C ATOM 699 O CYS A 57 -2.750 -8.272 -5.497 1.00 0.00 O ATOM 700 CB CYS A 57 -4.402 -6.156 -5.068 1.00 0.00 C ATOM 701 SG CYS A 57 -5.560 -4.745 -5.104 1.00 0.00 S ATOM 0 H CYS A 57 -2.512 -4.514 -7.252 1.00 0.00 H new ATOM 0 HA CYS A 57 -2.450 -5.275 -5.139 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -4.887 -7.018 -5.526 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -4.201 -6.417 -4.029 1.00 0.00 H new ATOM 706 N PHE A 58 -1.275 -7.182 -6.802 1.00 0.00 N ATOM 707 CA PHE A 58 -0.494 -8.374 -7.110 1.00 0.00 C ATOM 708 C PHE A 58 0.114 -8.973 -5.846 1.00 0.00 C ATOM 709 O PHE A 58 -0.105 -10.144 -5.536 1.00 0.00 O ATOM 710 CB PHE A 58 0.614 -8.038 -8.111 1.00 0.00 C ATOM 711 CG PHE A 58 0.167 -7.197 -9.240 1.00 0.00 C ATOM 712 CD1 PHE A 58 -0.502 -7.762 -10.306 1.00 0.00 C ATOM 713 CD2 PHE A 58 0.439 -5.845 -9.247 1.00 0.00 C ATOM 714 CE1 PHE A 58 -0.895 -6.987 -11.365 1.00 0.00 C ATOM 715 CE2 PHE A 58 0.046 -5.065 -10.301 1.00 0.00 C ATOM 716 CZ PHE A 58 -0.619 -5.640 -11.358 1.00 0.00 C ATOM 0 H PHE A 58 -0.929 -6.328 -7.239 1.00 0.00 H new ATOM 0 HA PHE A 58 -1.165 -9.111 -7.551 1.00 0.00 H new ATOM 0 HB2 PHE A 58 1.421 -7.526 -7.587 1.00 0.00 H new ATOM 0 HB3 PHE A 58 1.028 -8.966 -8.504 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -0.717 -8.820 -10.306 1.00 0.00 H new ATOM 0 HD2 PHE A 58 0.965 -5.399 -8.416 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -1.418 -7.431 -12.199 1.00 0.00 H new ATOM 0 HE2 PHE A 58 0.257 -4.006 -10.302 1.00 0.00 H new ATOM 0 HZ PHE A 58 -0.928 -5.027 -12.192 1.00 0.00 H new ATOM 726 N GLU A 59 0.878 -8.163 -5.121 1.00 0.00 N ATOM 727 CA GLU A 59 1.519 -8.614 -3.891 1.00 0.00 C ATOM 728 C GLU A 59 0.675 -8.256 -2.671 1.00 0.00 C ATOM 729 O GLU A 59 1.204 -7.860 -1.632 1.00 0.00 O ATOM 730 CB GLU A 59 2.912 -7.993 -3.762 1.00 0.00 C ATOM 731 CG GLU A 59 3.899 -8.497 -4.803 1.00 0.00 C ATOM 732 CD GLU A 59 4.338 -9.925 -4.549 1.00 0.00 C ATOM 733 OE1 GLU A 59 3.470 -10.823 -4.562 1.00 0.00 O ATOM 734 OE2 GLU A 59 5.549 -10.145 -4.336 1.00 0.00 O ATOM 0 H GLU A 59 1.068 -7.191 -5.364 1.00 0.00 H new ATOM 0 HA GLU A 59 1.613 -9.699 -3.937 1.00 0.00 H new ATOM 0 HB2 GLU A 59 2.828 -6.910 -3.847 1.00 0.00 H new ATOM 0 HB3 GLU A 59 3.305 -8.205 -2.768 1.00 0.00 H new ATOM 0 HG2 GLU A 59 3.444 -8.431 -5.791 1.00 0.00 H new ATOM 0 HG3 GLU A 59 4.775 -7.848 -4.812 1.00 0.00 H new ATOM 741 N ALA A 60 -0.639 -8.397 -2.803 1.00 0.00 N ATOM 742 CA ALA A 60 -1.554 -8.090 -1.712 1.00 0.00 C ATOM 743 C ALA A 60 -1.945 -9.351 -0.950 1.00 0.00 C ATOM 744 O ALA A 60 -2.014 -10.439 -1.521 1.00 0.00 O ATOM 745 CB ALA A 60 -2.796 -7.392 -2.242 1.00 0.00 C ATOM 0 H ALA A 60 -1.094 -8.722 -3.656 1.00 0.00 H new ATOM 0 HA ALA A 60 -1.040 -7.422 -1.022 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -3.469 -7.170 -1.414 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -2.509 -6.464 -2.736 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -3.302 -8.042 -2.956 1.00 0.00 H new ATOM 751 N ASN A 61 -2.205 -9.194 0.344 1.00 0.00 N ATOM 752 CA ASN A 61 -2.593 -10.317 1.187 1.00 0.00 C ATOM 753 C ASN A 61 -4.076 -10.634 1.022 1.00 0.00 C ATOM 754 O ASN A 61 -4.466 -11.799 0.951 1.00 0.00 O ATOM 755 CB ASN A 61 -2.285 -10.011 2.655 1.00 0.00 C ATOM 756 CG ASN A 61 -3.020 -8.784 3.157 1.00 0.00 C ATOM 757 OD1 ASN A 61 -4.277 -8.965 3.546 1.00 0.00 O flip ATOM 758 ND2 ASN A 61 -2.463 -7.687 3.196 1.00 0.00 N flip ATOM 0 H ASN A 61 -2.154 -8.299 0.831 1.00 0.00 H new ATOM 0 HA ASN A 61 -2.017 -11.188 0.876 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -2.558 -10.870 3.267 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -1.212 -9.862 2.775 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -1.495 -7.595 2.887 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -2.969 -6.870 3.538 1.00 0.00 H new ATOM 765 N THR A 62 -4.900 -9.592 0.958 1.00 0.00 N ATOM 766 CA THR A 62 -6.339 -9.767 0.800 1.00 0.00 C ATOM 767 C THR A 62 -6.862 -8.957 -0.381 1.00 0.00 C ATOM 768 O THR A 62 -6.371 -7.864 -0.663 1.00 0.00 O ATOM 769 CB THR A 62 -7.069 -9.354 2.080 1.00 0.00 C ATOM 770 OG1 THR A 62 -6.585 -10.087 3.192 1.00 0.00 O ATOM 771 CG2 THR A 62 -8.566 -9.563 2.009 1.00 0.00 C ATOM 0 H THR A 62 -4.596 -8.620 1.013 1.00 0.00 H new ATOM 0 HA THR A 62 -6.530 -10.822 0.605 1.00 0.00 H new ATOM 0 HB THR A 62 -6.872 -8.288 2.194 1.00 0.00 H new ATOM 0 HG1 THR A 62 -5.841 -9.601 3.606 1.00 0.00 H new ATOM 0 HG21 THR A 62 -9.022 -9.250 2.948 1.00 0.00 H new ATOM 0 HG22 THR A 62 -8.978 -8.971 1.191 1.00 0.00 H new ATOM 0 HG23 THR A 62 -8.778 -10.618 1.836 1.00 0.00 H new ATOM 779 N CYS A 63 -7.862 -9.499 -1.069 1.00 0.00 N ATOM 780 CA CYS A 63 -8.451 -8.824 -2.218 1.00 0.00 C ATOM 781 C CYS A 63 -9.840 -9.374 -2.522 1.00 0.00 C ATOM 782 O CYS A 63 -9.987 -10.524 -2.937 1.00 0.00 O ATOM 783 CB CYS A 63 -7.548 -8.979 -3.443 1.00 0.00 C ATOM 784 SG CYS A 63 -7.245 -10.709 -3.927 1.00 0.00 S ATOM 0 H CYS A 63 -8.281 -10.403 -0.850 1.00 0.00 H new ATOM 0 HA CYS A 63 -8.546 -7.766 -1.976 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -7.999 -8.451 -4.283 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -6.592 -8.497 -3.240 1.00 0.00 H new ATOM 789 N THR A 64 -10.858 -8.545 -2.313 1.00 0.00 N ATOM 790 CA THR A 64 -12.237 -8.947 -2.567 1.00 0.00 C ATOM 791 C THR A 64 -12.836 -8.134 -3.708 1.00 0.00 C ATOM 792 O THR A 64 -12.710 -6.910 -3.745 1.00 0.00 O ATOM 793 CB THR A 64 -13.081 -8.775 -1.303 1.00 0.00 C ATOM 794 OG1 THR A 64 -12.567 -7.731 -0.494 1.00 0.00 O ATOM 795 CG2 THR A 64 -13.146 -10.025 -0.452 1.00 0.00 C ATOM 0 H THR A 64 -10.754 -7.591 -1.968 1.00 0.00 H new ATOM 0 HA THR A 64 -12.238 -9.999 -2.854 1.00 0.00 H new ATOM 0 HB THR A 64 -14.086 -8.543 -1.657 1.00 0.00 H new ATOM 0 HG1 THR A 64 -13.121 -7.636 0.308 1.00 0.00 H new ATOM 0 HG21 THR A 64 -13.760 -9.834 0.428 1.00 0.00 H new ATOM 0 HG22 THR A 64 -13.585 -10.837 -1.031 1.00 0.00 H new ATOM 0 HG23 THR A 64 -12.140 -10.305 -0.139 1.00 0.00 H new ATOM 803 N ASP A 65 -13.486 -8.821 -4.642 1.00 0.00 N ATOM 804 CA ASP A 65 -14.102 -8.162 -5.787 1.00 0.00 C ATOM 805 C ASP A 65 -13.055 -7.430 -6.620 1.00 0.00 C ATOM 806 O ASP A 65 -13.357 -6.440 -7.287 1.00 0.00 O ATOM 807 CB ASP A 65 -15.175 -7.177 -5.318 1.00 0.00 C ATOM 808 CG ASP A 65 -16.258 -7.850 -4.499 1.00 0.00 C ATOM 809 OD1 ASP A 65 -15.929 -8.769 -3.720 1.00 0.00 O ATOM 810 OD2 ASP A 65 -17.437 -7.458 -4.635 1.00 0.00 O ATOM 0 H ASP A 65 -13.600 -9.835 -4.628 1.00 0.00 H new ATOM 0 HA ASP A 65 -14.567 -8.927 -6.409 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -14.709 -6.392 -4.723 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -15.626 -6.695 -6.185 1.00 0.00 H new ATOM 815 N SER A 66 -11.821 -7.925 -6.579 1.00 0.00 N ATOM 816 CA SER A 66 -10.727 -7.321 -7.330 1.00 0.00 C ATOM 817 C SER A 66 -10.106 -8.336 -8.286 1.00 0.00 C ATOM 818 O SER A 66 -10.507 -9.496 -8.317 1.00 0.00 O ATOM 819 CB SER A 66 -9.662 -6.782 -6.372 1.00 0.00 C ATOM 820 OG SER A 66 -9.309 -5.449 -6.700 1.00 0.00 O ATOM 0 H SER A 66 -11.554 -8.744 -6.033 1.00 0.00 H new ATOM 0 HA SER A 66 -11.128 -6.494 -7.916 1.00 0.00 H new ATOM 0 HB2 SER A 66 -10.035 -6.821 -5.349 1.00 0.00 H new ATOM 0 HB3 SER A 66 -8.777 -7.417 -6.413 1.00 0.00 H new ATOM 0 HG SER A 66 -9.847 -5.146 -7.461 1.00 0.00 H new ATOM 826 N THR A 67 -9.136 -7.888 -9.073 1.00 0.00 N ATOM 827 CA THR A 67 -8.470 -8.750 -10.035 1.00 0.00 C ATOM 828 C THR A 67 -6.957 -8.662 -9.900 1.00 0.00 C ATOM 829 O THR A 67 -6.407 -7.590 -9.650 1.00 0.00 O ATOM 830 CB THR A 67 -8.902 -8.368 -11.450 1.00 0.00 C ATOM 831 OG1 THR A 67 -7.908 -8.689 -12.413 1.00 0.00 O ATOM 832 CG2 THR A 67 -9.218 -6.900 -11.596 1.00 0.00 C ATOM 0 H THR A 67 -8.793 -6.927 -9.062 1.00 0.00 H new ATOM 0 HA THR A 67 -8.760 -9.781 -9.834 1.00 0.00 H new ATOM 0 HB THR A 67 -9.807 -8.950 -11.627 1.00 0.00 H new ATOM 0 HG1 THR A 67 -7.174 -9.171 -11.977 1.00 0.00 H new ATOM 0 HG21 THR A 67 -9.518 -6.693 -12.623 1.00 0.00 H new ATOM 0 HG22 THR A 67 -10.030 -6.634 -10.920 1.00 0.00 H new ATOM 0 HG23 THR A 67 -8.334 -6.311 -11.351 1.00 0.00 H new ATOM 840 N ASN A 68 -6.291 -9.802 -10.070 1.00 0.00 N ATOM 841 CA ASN A 68 -4.833 -9.868 -9.974 1.00 0.00 C ATOM 842 C ASN A 68 -4.379 -9.866 -8.518 1.00 0.00 C ATOM 843 O ASN A 68 -4.159 -8.812 -7.923 1.00 0.00 O ATOM 844 CB ASN A 68 -4.180 -8.700 -10.722 1.00 0.00 C ATOM 845 CG ASN A 68 -4.810 -8.455 -12.079 1.00 0.00 C ATOM 846 OD1 ASN A 68 -5.508 -9.314 -12.616 1.00 0.00 O ATOM 847 ND2 ASN A 68 -4.565 -7.276 -12.640 1.00 0.00 N ATOM 0 H ASN A 68 -6.738 -10.695 -10.275 1.00 0.00 H new ATOM 0 HA ASN A 68 -4.517 -10.803 -10.438 1.00 0.00 H new ATOM 0 HB2 ASN A 68 -4.261 -7.796 -10.119 1.00 0.00 H new ATOM 0 HB3 ASN A 68 -3.117 -8.904 -10.850 1.00 0.00 H new ATOM 0 HD21 ASN A 68 -4.962 -7.053 -13.553 1.00 0.00 H new ATOM 0 HD22 ASN A 68 -3.980 -6.594 -12.158 1.00 0.00 H new ATOM 854 N CYS A 69 -4.239 -11.060 -7.958 1.00 0.00 N ATOM 855 CA CYS A 69 -3.807 -11.220 -6.576 1.00 0.00 C ATOM 856 C CYS A 69 -2.675 -12.238 -6.487 1.00 0.00 C ATOM 857 O CYS A 69 -2.731 -13.180 -5.696 1.00 0.00 O ATOM 858 CB CYS A 69 -4.981 -11.665 -5.705 1.00 0.00 C ATOM 859 SG CYS A 69 -6.422 -10.553 -5.775 1.00 0.00 S ATOM 0 H CYS A 69 -4.420 -11.938 -8.444 1.00 0.00 H new ATOM 0 HA CYS A 69 -3.442 -10.259 -6.213 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -5.291 -12.663 -6.014 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -4.644 -11.741 -4.671 1.00 0.00 H new ATOM 864 N TYR A 70 -1.650 -12.042 -7.311 1.00 0.00 N ATOM 865 CA TYR A 70 -0.500 -12.938 -7.342 1.00 0.00 C ATOM 866 C TYR A 70 0.103 -13.107 -5.953 1.00 0.00 C ATOM 867 O TYR A 70 0.987 -12.350 -5.554 1.00 0.00 O ATOM 868 CB TYR A 70 0.556 -12.409 -8.312 1.00 0.00 C ATOM 869 CG TYR A 70 0.060 -12.288 -9.736 1.00 0.00 C ATOM 870 CD1 TYR A 70 -0.616 -13.337 -10.346 1.00 0.00 C ATOM 871 CD2 TYR A 70 0.266 -11.125 -10.467 1.00 0.00 C ATOM 872 CE1 TYR A 70 -1.073 -13.230 -11.646 1.00 0.00 C ATOM 873 CE2 TYR A 70 -0.188 -11.011 -11.767 1.00 0.00 C ATOM 874 CZ TYR A 70 -0.856 -12.067 -12.352 1.00 0.00 C ATOM 875 OH TYR A 70 -1.310 -11.956 -13.646 1.00 0.00 O ATOM 0 H TYR A 70 -1.593 -11.265 -7.970 1.00 0.00 H new ATOM 0 HA TYR A 70 -0.842 -13.914 -7.685 1.00 0.00 H new ATOM 0 HB2 TYR A 70 0.895 -11.431 -7.970 1.00 0.00 H new ATOM 0 HB3 TYR A 70 1.421 -13.072 -8.292 1.00 0.00 H new ATOM 0 HD1 TYR A 70 -0.787 -14.250 -9.796 1.00 0.00 H new ATOM 0 HD2 TYR A 70 0.789 -10.297 -10.012 1.00 0.00 H new ATOM 0 HE1 TYR A 70 -1.598 -14.054 -12.106 1.00 0.00 H new ATOM 0 HE2 TYR A 70 -0.021 -10.100 -12.322 1.00 0.00 H new ATOM 0 HH TYR A 70 -1.076 -11.073 -14.000 1.00 0.00 H new ATOM 885 N LYS A 71 -0.394 -14.111 -5.232 1.00 0.00 N ATOM 886 CA LYS A 71 0.062 -14.428 -3.872 1.00 0.00 C ATOM 887 C LYS A 71 -0.909 -13.883 -2.830 1.00 0.00 C ATOM 888 O LYS A 71 -0.510 -13.178 -1.901 1.00 0.00 O ATOM 889 CB LYS A 71 1.474 -13.887 -3.608 1.00 0.00 C ATOM 890 CG LYS A 71 2.160 -14.531 -2.414 1.00 0.00 C ATOM 891 CD LYS A 71 3.543 -13.942 -2.182 1.00 0.00 C ATOM 892 CE LYS A 71 3.783 -13.645 -0.710 1.00 0.00 C ATOM 893 NZ LYS A 71 2.764 -12.709 -0.157 1.00 0.00 N ATOM 0 H LYS A 71 -1.128 -14.732 -5.573 1.00 0.00 H new ATOM 0 HA LYS A 71 0.094 -15.514 -3.789 1.00 0.00 H new ATOM 0 HB2 LYS A 71 2.086 -14.044 -4.496 1.00 0.00 H new ATOM 0 HB3 LYS A 71 1.417 -12.811 -3.447 1.00 0.00 H new ATOM 0 HG2 LYS A 71 1.549 -14.390 -1.522 1.00 0.00 H new ATOM 0 HG3 LYS A 71 2.244 -15.606 -2.577 1.00 0.00 H new ATOM 0 HD2 LYS A 71 4.301 -14.638 -2.542 1.00 0.00 H new ATOM 0 HD3 LYS A 71 3.651 -13.025 -2.761 1.00 0.00 H new ATOM 0 HE2 LYS A 71 3.765 -14.577 -0.144 1.00 0.00 H new ATOM 0 HE3 LYS A 71 4.777 -13.215 -0.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 3.183 -12.158 0.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 2.443 -12.063 -0.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 1.953 -13.252 0.203 1.00 0.00 H new ATOM 907 N ALA A 72 -2.186 -14.218 -2.987 1.00 0.00 N ATOM 908 CA ALA A 72 -3.214 -13.769 -2.057 1.00 0.00 C ATOM 909 C ALA A 72 -3.468 -14.820 -0.981 1.00 0.00 C ATOM 910 O ALA A 72 -3.473 -16.019 -1.261 1.00 0.00 O ATOM 911 CB ALA A 72 -4.500 -13.451 -2.806 1.00 0.00 C ATOM 0 H ALA A 72 -2.533 -14.799 -3.750 1.00 0.00 H new ATOM 0 HA ALA A 72 -2.861 -12.861 -1.567 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -5.260 -13.117 -2.099 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -4.311 -12.663 -3.535 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -4.852 -14.345 -3.321 1.00 0.00 H new ATOM 917 N THR A 73 -3.675 -14.364 0.251 1.00 0.00 N ATOM 918 CA THR A 73 -3.925 -15.270 1.366 1.00 0.00 C ATOM 919 C THR A 73 -5.412 -15.594 1.491 1.00 0.00 C ATOM 920 O THR A 73 -5.784 -16.641 2.019 1.00 0.00 O ATOM 921 CB THR A 73 -3.410 -14.662 2.673 1.00 0.00 C ATOM 922 OG1 THR A 73 -3.467 -15.610 3.724 1.00 0.00 O ATOM 923 CG2 THR A 73 -4.183 -13.438 3.116 1.00 0.00 C ATOM 0 H THR A 73 -3.675 -13.375 0.501 1.00 0.00 H new ATOM 0 HA THR A 73 -3.389 -16.198 1.169 1.00 0.00 H new ATOM 0 HB THR A 73 -2.383 -14.363 2.464 1.00 0.00 H new ATOM 0 HG1 THR A 73 -3.132 -15.203 4.550 1.00 0.00 H new ATOM 0 HG21 THR A 73 -3.763 -13.060 4.048 1.00 0.00 H new ATOM 0 HG22 THR A 73 -4.114 -12.667 2.349 1.00 0.00 H new ATOM 0 HG23 THR A 73 -5.229 -13.704 3.270 1.00 0.00 H new ATOM 931 N ALA A 74 -6.258 -14.691 1.005 1.00 0.00 N ATOM 932 CA ALA A 74 -7.701 -14.888 1.068 1.00 0.00 C ATOM 933 C ALA A 74 -8.386 -14.388 -0.200 1.00 0.00 C ATOM 934 O ALA A 74 -8.620 -13.190 -0.358 1.00 0.00 O ATOM 935 CB ALA A 74 -8.276 -14.188 2.291 1.00 0.00 C ATOM 0 H ALA A 74 -5.969 -13.818 0.564 1.00 0.00 H new ATOM 0 HA ALA A 74 -7.890 -15.958 1.150 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -9.354 -14.343 2.326 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -7.821 -14.598 3.193 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -8.065 -13.120 2.232 1.00 0.00 H new ATOM 941 N CYS A 75 -8.710 -15.314 -1.097 1.00 0.00 N ATOM 942 CA CYS A 75 -9.375 -14.967 -2.348 1.00 0.00 C ATOM 943 C CYS A 75 -10.802 -15.515 -2.366 1.00 0.00 C ATOM 944 O CYS A 75 -11.087 -16.550 -1.764 1.00 0.00 O ATOM 945 CB CYS A 75 -8.564 -15.495 -3.547 1.00 0.00 C ATOM 946 SG CYS A 75 -9.537 -16.386 -4.813 1.00 0.00 S ATOM 0 H CYS A 75 -8.523 -16.310 -0.981 1.00 0.00 H new ATOM 0 HA CYS A 75 -9.431 -13.881 -2.426 1.00 0.00 H new ATOM 0 HB2 CYS A 75 -8.061 -14.654 -4.024 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -7.786 -16.161 -3.174 1.00 0.00 H new ATOM 951 N THR A 76 -11.693 -14.814 -3.062 1.00 0.00 N ATOM 952 CA THR A 76 -13.087 -15.232 -3.160 1.00 0.00 C ATOM 953 C THR A 76 -13.579 -15.155 -4.604 1.00 0.00 C ATOM 954 O THR A 76 -13.673 -16.170 -5.293 1.00 0.00 O ATOM 955 CB THR A 76 -13.967 -14.365 -2.254 1.00 0.00 C ATOM 956 OG1 THR A 76 -13.575 -14.500 -0.899 1.00 0.00 O ATOM 957 CG2 THR A 76 -15.439 -14.705 -2.340 1.00 0.00 C ATOM 0 H THR A 76 -11.474 -13.955 -3.566 1.00 0.00 H new ATOM 0 HA THR A 76 -13.155 -16.269 -2.831 1.00 0.00 H new ATOM 0 HB THR A 76 -13.827 -13.344 -2.609 1.00 0.00 H new ATOM 0 HG1 THR A 76 -14.147 -13.938 -0.335 1.00 0.00 H new ATOM 0 HG21 THR A 76 -16.003 -14.053 -1.673 1.00 0.00 H new ATOM 0 HG22 THR A 76 -15.786 -14.564 -3.364 1.00 0.00 H new ATOM 0 HG23 THR A 76 -15.590 -15.743 -2.045 1.00 0.00 H new ATOM 965 N ASN A 77 -13.889 -13.944 -5.058 1.00 0.00 N ATOM 966 CA ASN A 77 -14.366 -13.735 -6.421 1.00 0.00 C ATOM 967 C ASN A 77 -13.482 -12.731 -7.152 1.00 0.00 C ATOM 968 O ASN A 77 -13.955 -11.703 -7.636 1.00 0.00 O ATOM 969 CB ASN A 77 -15.817 -13.249 -6.408 1.00 0.00 C ATOM 970 CG ASN A 77 -15.972 -11.911 -5.712 1.00 0.00 C ATOM 971 OD1 ASN A 77 -15.767 -11.801 -4.503 1.00 0.00 O ATOM 972 ND2 ASN A 77 -16.337 -10.886 -6.473 1.00 0.00 N ATOM 0 H ASN A 77 -13.818 -13.092 -4.501 1.00 0.00 H new ATOM 0 HA ASN A 77 -14.319 -14.687 -6.950 1.00 0.00 H new ATOM 0 HB2 ASN A 77 -16.179 -13.166 -7.433 1.00 0.00 H new ATOM 0 HB3 ASN A 77 -16.441 -13.990 -5.908 1.00 0.00 H new ATOM 0 HD21 ASN A 77 -16.458 -9.961 -6.059 1.00 0.00 H new ATOM 0 HD22 ASN A 77 -16.496 -11.023 -7.471 1.00 0.00 H new ATOM 979 N SER A 78 -12.191 -13.036 -7.222 1.00 0.00 N ATOM 980 CA SER A 78 -11.229 -12.165 -7.885 1.00 0.00 C ATOM 981 C SER A 78 -10.559 -12.883 -9.051 1.00 0.00 C ATOM 982 O SER A 78 -10.744 -14.086 -9.238 1.00 0.00 O ATOM 983 CB SER A 78 -10.170 -11.700 -6.880 1.00 0.00 C ATOM 984 OG SER A 78 -8.986 -11.279 -7.536 1.00 0.00 O ATOM 0 H SER A 78 -11.786 -13.884 -6.826 1.00 0.00 H new ATOM 0 HA SER A 78 -11.762 -11.299 -8.277 1.00 0.00 H new ATOM 0 HB2 SER A 78 -10.568 -10.880 -6.282 1.00 0.00 H new ATOM 0 HB3 SER A 78 -9.937 -12.513 -6.192 1.00 0.00 H new ATOM 0 HG SER A 78 -8.292 -11.092 -6.870 1.00 0.00 H new ATOM 990 N SER A 79 -9.774 -12.145 -9.832 1.00 0.00 N ATOM 991 CA SER A 79 -9.078 -12.729 -10.971 1.00 0.00 C ATOM 992 C SER A 79 -7.832 -13.479 -10.504 1.00 0.00 C ATOM 993 O SER A 79 -7.951 -14.559 -9.934 1.00 0.00 O ATOM 994 CB SER A 79 -8.710 -11.652 -11.987 1.00 0.00 C ATOM 995 OG SER A 79 -9.833 -11.273 -12.764 1.00 0.00 O ATOM 0 H SER A 79 -9.606 -11.148 -9.697 1.00 0.00 H new ATOM 0 HA SER A 79 -9.746 -13.439 -11.457 1.00 0.00 H new ATOM 0 HB2 SER A 79 -8.313 -10.780 -11.468 1.00 0.00 H new ATOM 0 HB3 SER A 79 -7.920 -12.021 -12.641 1.00 0.00 H new ATOM 0 HG SER A 79 -9.569 -10.581 -13.405 1.00 0.00 H new ATOM 1001 N GLY A 80 -6.647 -12.910 -10.745 1.00 0.00 N ATOM 1002 CA GLY A 80 -5.407 -13.546 -10.334 1.00 0.00 C ATOM 1003 C GLY A 80 -5.449 -14.052 -8.901 1.00 0.00 C ATOM 1004 O GLY A 80 -4.791 -13.502 -8.019 1.00 0.00 O ATOM 0 H GLY A 80 -6.528 -12.015 -11.220 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -5.193 -14.380 -11.002 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -4.588 -12.835 -10.439 1.00 0.00 H new ATOM 1008 N CYS A 81 -6.235 -15.094 -8.671 1.00 0.00 N ATOM 1009 CA CYS A 81 -6.383 -15.671 -7.338 1.00 0.00 C ATOM 1010 C CYS A 81 -5.225 -16.606 -6.998 1.00 0.00 C ATOM 1011 O CYS A 81 -4.407 -16.939 -7.856 1.00 0.00 O ATOM 1012 CB CYS A 81 -7.713 -16.422 -7.243 1.00 0.00 C ATOM 1013 SG CYS A 81 -9.074 -15.431 -6.543 1.00 0.00 S ATOM 0 H CYS A 81 -6.784 -15.561 -9.393 1.00 0.00 H new ATOM 0 HA CYS A 81 -6.372 -14.856 -6.615 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -7.999 -16.762 -8.238 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -7.573 -17.313 -6.630 1.00 0.00 H new ATOM 1018 N PRO A 82 -5.141 -17.039 -5.723 1.00 0.00 N ATOM 1019 CA PRO A 82 -4.086 -17.932 -5.249 1.00 0.00 C ATOM 1020 C PRO A 82 -3.782 -19.067 -6.223 1.00 0.00 C ATOM 1021 O PRO A 82 -4.538 -19.309 -7.164 1.00 0.00 O ATOM 1022 CB PRO A 82 -4.664 -18.482 -3.950 1.00 0.00 C ATOM 1023 CG PRO A 82 -5.500 -17.368 -3.429 1.00 0.00 C ATOM 1024 CD PRO A 82 -6.073 -16.679 -4.640 1.00 0.00 C ATOM 0 HA PRO A 82 -3.135 -17.412 -5.133 1.00 0.00 H new ATOM 0 HB2 PRO A 82 -5.258 -19.379 -4.126 1.00 0.00 H new ATOM 0 HB3 PRO A 82 -3.877 -18.754 -3.246 1.00 0.00 H new ATOM 0 HG2 PRO A 82 -6.293 -17.744 -2.782 1.00 0.00 H new ATOM 0 HG3 PRO A 82 -4.903 -16.678 -2.833 1.00 0.00 H new ATOM 0 HD2 PRO A 82 -7.086 -17.021 -4.853 1.00 0.00 H new ATOM 0 HD3 PRO A 82 -6.125 -15.599 -4.499 1.00 0.00 H new