USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 312 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 44 THR OG1 : rot -64:sc= -1.17! USER MOD Set 1.2: A 47 ASN : amide:sc= -1.24 K(o=-2.4,f=-4.2!) USER MOD Set 2.1: A 23 THR OG1 : rot 75:sc= 0.127 USER MOD Set 2.2: A 46 ASN :FLIP amide:sc= -0.979! C(o=-3.1!,f=-0.85!) USER MOD Set 3.1: A 5 GLN : amide:sc= -0.173 K(o=-1.7,f=-4.2!) USER MOD Set 3.2: A 6 HIS : no HD1:sc= -1.56 K(o=-1.7,f=-5.8!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.0207 X(o=-0.021,f=0) USER MOD Single : A 16 MET CE :methyl -122:sc= 0 (180deg=-0.142) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= -0.0368 USER MOD Single : A 21 HIS : no HE2:sc= -5.95! C(o=-5.9!,f=-7.3!) USER MOD Single : A 22 ASN : amide:sc= -4.38! C(o=-4.4!,f=-12!) USER MOD Single : A 35 GLN : amide:sc= -3.3 K(o=-3.3,f=-6.9!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0.0526 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot -63:sc= 0.855 USER MOD Single : A 48 LYS NZ :NH3+ 165:sc= -2.05! (180deg=-2.7!) USER MOD Single : A 51 SER OG : rot 22:sc= 0.361 USER MOD Single : A 52 THR OG1 : rot 85:sc= 0.484 USER MOD ----------------------------------------------------------------- ATOM 22 N LYS A 2 2.888 -4.830 -7.698 1.00 0.00 N ATOM 23 CA LYS A 2 3.278 -5.382 -6.407 1.00 0.00 C ATOM 24 C LYS A 2 3.624 -4.270 -5.422 1.00 0.00 C ATOM 25 O LYS A 2 3.947 -3.150 -5.821 1.00 0.00 O ATOM 26 CB LYS A 2 4.490 -6.296 -6.585 1.00 0.00 C ATOM 27 CG LYS A 2 5.702 -5.464 -7.017 1.00 0.00 C ATOM 28 CD LYS A 2 6.200 -5.953 -8.379 1.00 0.00 C ATOM 29 CE LYS A 2 6.969 -7.263 -8.200 1.00 0.00 C ATOM 30 NZ LYS A 2 7.292 -7.837 -9.536 1.00 0.00 N ATOM 0 HA LYS A 2 2.438 -5.951 -6.009 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.707 -6.815 -5.652 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.275 -7.060 -7.332 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.431 -4.410 -7.075 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.497 -5.548 -6.276 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.357 -6.103 -9.054 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.843 -5.200 -8.835 1.00 0.00 H new ATOM 0 HE2 LYS A 2 7.886 -7.085 -7.638 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.374 -7.970 -7.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.815 -8.728 -9.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 6.411 -8.021 -10.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.876 -7.163 -10.071 1.00 0.00 H new ATOM 44 N CYS A 3 3.562 -4.592 -4.134 1.00 0.00 N ATOM 45 CA CYS A 3 3.877 -3.621 -3.094 1.00 0.00 C ATOM 46 C CYS A 3 4.328 -4.332 -1.821 1.00 0.00 C ATOM 47 O CYS A 3 4.374 -5.560 -1.768 1.00 0.00 O ATOM 48 CB CYS A 3 2.654 -2.750 -2.793 1.00 0.00 C ATOM 49 SG CYS A 3 1.335 -3.126 -3.975 1.00 0.00 S ATOM 0 H CYS A 3 3.298 -5.514 -3.787 1.00 0.00 H new ATOM 0 HA CYS A 3 4.688 -2.986 -3.451 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.307 -2.932 -1.776 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.922 -1.695 -2.855 1.00 0.00 H new ATOM 54 N TYR A 4 4.665 -3.551 -0.800 1.00 0.00 N ATOM 55 CA TYR A 4 5.117 -4.116 0.465 1.00 0.00 C ATOM 56 C TYR A 4 3.931 -4.536 1.322 1.00 0.00 C ATOM 57 O TYR A 4 3.424 -3.756 2.129 1.00 0.00 O ATOM 58 CB TYR A 4 5.965 -3.092 1.219 1.00 0.00 C ATOM 59 CG TYR A 4 7.347 -3.060 0.616 1.00 0.00 C ATOM 60 CD1 TYR A 4 8.172 -4.186 0.704 1.00 0.00 C ATOM 61 CD2 TYR A 4 7.799 -1.908 -0.038 1.00 0.00 C ATOM 62 CE1 TYR A 4 9.452 -4.161 0.140 1.00 0.00 C ATOM 63 CE2 TYR A 4 9.079 -1.882 -0.603 1.00 0.00 C ATOM 64 CZ TYR A 4 9.906 -3.009 -0.515 1.00 0.00 C ATOM 65 OH TYR A 4 11.168 -2.986 -1.072 1.00 0.00 O ATOM 0 H TYR A 4 4.634 -2.532 -0.823 1.00 0.00 H new ATOM 0 HA TYR A 4 5.720 -4.999 0.253 1.00 0.00 H new ATOM 0 HB2 TYR A 4 5.505 -2.105 1.159 1.00 0.00 H new ATOM 0 HB3 TYR A 4 6.021 -3.354 2.275 1.00 0.00 H new ATOM 0 HD1 TYR A 4 7.821 -5.075 1.207 1.00 0.00 H new ATOM 0 HD2 TYR A 4 7.160 -1.040 -0.107 1.00 0.00 H new ATOM 0 HE1 TYR A 4 10.090 -5.030 0.210 1.00 0.00 H new ATOM 0 HE2 TYR A 4 9.429 -0.993 -1.107 1.00 0.00 H new ATOM 0 HH TYR A 4 11.326 -2.113 -1.489 1.00 0.00 H new ATOM 75 N GLN A 5 3.496 -5.774 1.137 1.00 0.00 N ATOM 76 CA GLN A 5 2.365 -6.302 1.894 1.00 0.00 C ATOM 77 C GLN A 5 2.839 -6.948 3.192 1.00 0.00 C ATOM 78 O GLN A 5 2.206 -6.801 4.236 1.00 0.00 O ATOM 79 CB GLN A 5 1.610 -7.333 1.055 1.00 0.00 C ATOM 80 CG GLN A 5 0.118 -7.273 1.392 1.00 0.00 C ATOM 81 CD GLN A 5 -0.524 -8.636 1.162 1.00 0.00 C ATOM 82 OE1 GLN A 5 0.135 -9.666 1.303 1.00 0.00 O ATOM 83 NE2 GLN A 5 -1.780 -8.706 0.814 1.00 0.00 N ATOM 0 H GLN A 5 3.905 -6.431 0.473 1.00 0.00 H new ATOM 0 HA GLN A 5 1.699 -5.474 2.138 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.762 -7.136 -0.006 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.998 -8.332 1.252 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.017 -6.969 2.430 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.373 -6.522 0.774 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.325 -7.852 0.697 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.216 -9.615 0.659 1.00 0.00 H new ATOM 92 N HIS A 6 3.955 -7.668 3.118 1.00 0.00 N ATOM 93 CA HIS A 6 4.499 -8.336 4.296 1.00 0.00 C ATOM 94 C HIS A 6 5.957 -7.943 4.512 1.00 0.00 C ATOM 95 O HIS A 6 6.816 -8.800 4.720 1.00 0.00 O ATOM 96 CB HIS A 6 4.402 -9.853 4.126 1.00 0.00 C ATOM 97 CG HIS A 6 2.987 -10.297 4.372 1.00 0.00 C ATOM 98 ND1 HIS A 6 1.896 -9.596 3.881 1.00 0.00 N ATOM 99 CD2 HIS A 6 2.468 -11.369 5.054 1.00 0.00 C ATOM 100 CE1 HIS A 6 0.785 -10.249 4.272 1.00 0.00 C ATOM 101 NE2 HIS A 6 1.078 -11.336 4.990 1.00 0.00 N ATOM 0 H HIS A 6 4.496 -7.803 2.264 1.00 0.00 H new ATOM 0 HA HIS A 6 3.918 -8.027 5.165 1.00 0.00 H new ATOM 0 HB2 HIS A 6 4.714 -10.137 3.121 1.00 0.00 H new ATOM 0 HB3 HIS A 6 5.077 -10.351 4.822 1.00 0.00 H new ATOM 0 HD2 HIS A 6 3.050 -12.123 5.563 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -0.220 -9.932 4.034 1.00 0.00 H new ATOM 0 HE2 HIS A 6 0.423 -12.000 5.403 1.00 0.00 H new ATOM 109 N GLY A 7 6.231 -6.644 4.462 1.00 0.00 N ATOM 110 CA GLY A 7 7.592 -6.155 4.653 1.00 0.00 C ATOM 111 C GLY A 7 8.445 -6.435 3.421 1.00 0.00 C ATOM 112 O GLY A 7 9.590 -5.993 3.332 1.00 0.00 O ATOM 0 H GLY A 7 5.536 -5.917 4.293 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.574 -5.084 4.853 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.036 -6.634 5.525 1.00 0.00 H new ATOM 116 N LYS A 8 7.876 -7.172 2.473 1.00 0.00 N ATOM 117 CA LYS A 8 8.590 -7.507 1.245 1.00 0.00 C ATOM 118 C LYS A 8 7.709 -7.243 0.028 1.00 0.00 C ATOM 119 O LYS A 8 6.563 -7.691 -0.029 1.00 0.00 O ATOM 120 CB LYS A 8 9.005 -8.980 1.265 1.00 0.00 C ATOM 121 CG LYS A 8 8.861 -9.533 2.682 1.00 0.00 C ATOM 122 CD LYS A 8 9.516 -10.914 2.759 1.00 0.00 C ATOM 123 CE LYS A 8 10.983 -10.761 3.163 1.00 0.00 C ATOM 124 NZ LYS A 8 11.658 -12.087 3.083 1.00 0.00 N ATOM 0 H LYS A 8 6.929 -7.547 2.530 1.00 0.00 H new ATOM 0 HA LYS A 8 9.480 -6.881 1.182 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.385 -9.553 0.575 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.036 -9.083 0.927 1.00 0.00 H new ATOM 0 HG2 LYS A 8 9.329 -8.856 3.397 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.807 -9.603 2.951 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.991 -11.537 3.483 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.444 -11.417 1.795 1.00 0.00 H new ATOM 0 HE2 LYS A 8 11.480 -10.047 2.506 1.00 0.00 H new ATOM 0 HE3 LYS A 8 11.054 -10.365 4.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 12.656 -11.986 3.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.188 -12.755 3.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.602 -12.447 2.109 1.00 0.00 H new ATOM 138 N VAL A 9 8.249 -6.515 -0.945 1.00 0.00 N ATOM 139 CA VAL A 9 7.499 -6.202 -2.154 1.00 0.00 C ATOM 140 C VAL A 9 6.993 -7.480 -2.815 1.00 0.00 C ATOM 141 O VAL A 9 7.735 -8.161 -3.521 1.00 0.00 O ATOM 142 CB VAL A 9 8.387 -5.435 -3.135 1.00 0.00 C ATOM 143 CG1 VAL A 9 8.265 -3.933 -2.868 1.00 0.00 C ATOM 144 CG2 VAL A 9 9.843 -5.868 -2.950 1.00 0.00 C ATOM 0 H VAL A 9 9.195 -6.134 -0.920 1.00 0.00 H new ATOM 0 HA VAL A 9 6.644 -5.585 -1.880 1.00 0.00 H new ATOM 0 HB VAL A 9 8.070 -5.650 -4.156 1.00 0.00 H new ATOM 0 HG11 VAL A 9 8.898 -3.387 -3.567 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.228 -3.623 -2.999 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.582 -3.718 -1.848 1.00 0.00 H new ATOM 0 HG21 VAL A 9 10.477 -5.322 -3.649 1.00 0.00 H new ATOM 0 HG22 VAL A 9 10.160 -5.653 -1.929 1.00 0.00 H new ATOM 0 HG23 VAL A 9 9.931 -6.938 -3.140 1.00 0.00 H new ATOM 154 N VAL A 10 5.724 -7.802 -2.577 1.00 0.00 N ATOM 155 CA VAL A 10 5.131 -9.004 -3.154 1.00 0.00 C ATOM 156 C VAL A 10 3.964 -8.641 -4.068 1.00 0.00 C ATOM 157 O VAL A 10 3.435 -7.531 -4.006 1.00 0.00 O ATOM 158 CB VAL A 10 4.644 -9.931 -2.040 1.00 0.00 C ATOM 159 CG1 VAL A 10 5.848 -10.568 -1.342 1.00 0.00 C ATOM 160 CG2 VAL A 10 3.833 -9.122 -1.024 1.00 0.00 C ATOM 0 H VAL A 10 5.092 -7.253 -1.994 1.00 0.00 H new ATOM 0 HA VAL A 10 5.891 -9.516 -3.744 1.00 0.00 H new ATOM 0 HB VAL A 10 4.017 -10.714 -2.466 1.00 0.00 H new ATOM 0 HG11 VAL A 10 5.501 -11.229 -0.548 1.00 0.00 H new ATOM 0 HG12 VAL A 10 6.426 -11.143 -2.066 1.00 0.00 H new ATOM 0 HG13 VAL A 10 6.476 -9.786 -0.915 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.485 -9.781 -0.229 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.461 -8.339 -0.598 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.975 -8.669 -1.521 1.00 0.00 H new ATOM 170 N THR A 11 3.571 -9.584 -4.918 1.00 0.00 N ATOM 171 CA THR A 11 2.469 -9.355 -5.846 1.00 0.00 C ATOM 172 C THR A 11 1.128 -9.416 -5.124 1.00 0.00 C ATOM 173 O THR A 11 0.578 -10.495 -4.907 1.00 0.00 O ATOM 174 CB THR A 11 2.494 -10.406 -6.957 1.00 0.00 C ATOM 175 OG1 THR A 11 3.799 -10.470 -7.516 1.00 0.00 O ATOM 176 CG2 THR A 11 1.487 -10.029 -8.043 1.00 0.00 C ATOM 0 H THR A 11 3.996 -10.509 -4.984 1.00 0.00 H new ATOM 0 HA THR A 11 2.590 -8.361 -6.277 1.00 0.00 H new ATOM 0 HB THR A 11 2.228 -11.379 -6.544 1.00 0.00 H new ATOM 0 HG1 THR A 11 3.818 -11.144 -8.227 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.507 -10.779 -8.834 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.487 -9.982 -7.612 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.748 -9.056 -8.459 1.00 0.00 H new ATOM 184 N CYS A 12 0.603 -8.250 -4.761 1.00 0.00 N ATOM 185 CA CYS A 12 -0.679 -8.188 -4.071 1.00 0.00 C ATOM 186 C CYS A 12 -1.720 -9.021 -4.814 1.00 0.00 C ATOM 187 O CYS A 12 -1.632 -9.204 -6.027 1.00 0.00 O ATOM 188 CB CYS A 12 -1.149 -6.735 -3.973 1.00 0.00 C ATOM 189 SG CYS A 12 0.116 -5.754 -3.130 1.00 0.00 S ATOM 0 H CYS A 12 1.041 -7.344 -4.931 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.556 -8.593 -3.066 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.334 -6.333 -4.969 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.091 -6.681 -3.427 1.00 0.00 H new ATOM 194 N HIS A 13 -2.701 -9.530 -4.076 1.00 0.00 N ATOM 195 CA HIS A 13 -3.749 -10.350 -4.673 1.00 0.00 C ATOM 196 C HIS A 13 -4.102 -9.851 -6.070 1.00 0.00 C ATOM 197 O HIS A 13 -3.762 -8.730 -6.447 1.00 0.00 O ATOM 198 CB HIS A 13 -4.998 -10.323 -3.789 1.00 0.00 C ATOM 199 CG HIS A 13 -5.116 -11.625 -3.044 1.00 0.00 C ATOM 200 ND1 HIS A 13 -5.020 -11.697 -1.662 1.00 0.00 N ATOM 201 CD2 HIS A 13 -5.321 -12.913 -3.472 1.00 0.00 C ATOM 202 CE1 HIS A 13 -5.167 -12.987 -1.312 1.00 0.00 C ATOM 203 NE2 HIS A 13 -5.353 -13.772 -2.378 1.00 0.00 N ATOM 0 H HIS A 13 -2.792 -9.390 -3.070 1.00 0.00 H new ATOM 0 HA HIS A 13 -3.378 -11.372 -4.753 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -4.940 -9.493 -3.085 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.886 -10.160 -4.401 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -5.440 -13.214 -4.502 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -5.138 -13.345 -0.294 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -5.489 -14.783 -2.387 1.00 0.00 H new ATOM 211 N ARG A 14 -4.788 -10.697 -6.835 1.00 0.00 N ATOM 212 CA ARG A 14 -5.188 -10.340 -8.192 1.00 0.00 C ATOM 213 C ARG A 14 -6.144 -9.151 -8.177 1.00 0.00 C ATOM 214 O ARG A 14 -6.090 -8.290 -9.055 1.00 0.00 O ATOM 215 CB ARG A 14 -5.865 -11.535 -8.866 1.00 0.00 C ATOM 216 CG ARG A 14 -6.372 -12.503 -7.795 1.00 0.00 C ATOM 217 CD ARG A 14 -7.394 -13.459 -8.410 1.00 0.00 C ATOM 218 NE ARG A 14 -8.225 -14.048 -7.365 1.00 0.00 N ATOM 219 CZ ARG A 14 -9.186 -14.915 -7.660 1.00 0.00 C ATOM 220 NH1 ARG A 14 -9.400 -15.253 -8.903 1.00 0.00 N ATOM 221 NH2 ARG A 14 -9.916 -15.429 -6.708 1.00 0.00 N ATOM 0 H ARG A 14 -5.077 -11.630 -6.540 1.00 0.00 H new ATOM 0 HA ARG A 14 -4.295 -10.063 -8.753 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.694 -11.195 -9.486 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.160 -12.042 -9.526 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.538 -13.066 -7.376 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.826 -11.948 -6.974 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.020 -12.924 -9.124 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.880 -14.245 -8.963 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.065 -13.789 -6.391 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.829 -14.851 -9.646 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -10.138 -15.919 -9.131 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -9.748 -15.165 -5.737 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -10.654 -16.095 -6.935 1.00 0.00 H new ATOM 235 N ASP A 15 -7.013 -9.109 -7.174 1.00 0.00 N ATOM 236 CA ASP A 15 -7.973 -8.016 -7.055 1.00 0.00 C ATOM 237 C ASP A 15 -7.266 -6.733 -6.632 1.00 0.00 C ATOM 238 O ASP A 15 -7.584 -5.648 -7.117 1.00 0.00 O ATOM 239 CB ASP A 15 -9.051 -8.371 -6.029 1.00 0.00 C ATOM 240 CG ASP A 15 -10.307 -8.860 -6.744 1.00 0.00 C ATOM 241 OD1 ASP A 15 -10.176 -9.684 -7.634 1.00 0.00 O ATOM 242 OD2 ASP A 15 -11.382 -8.403 -6.390 1.00 0.00 O ATOM 0 H ASP A 15 -7.074 -9.812 -6.437 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.441 -7.860 -8.027 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -8.682 -9.143 -5.354 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -9.286 -7.499 -5.418 1.00 0.00 H new ATOM 247 N MET A 16 -6.302 -6.869 -5.728 1.00 0.00 N ATOM 248 CA MET A 16 -5.550 -5.718 -5.247 1.00 0.00 C ATOM 249 C MET A 16 -4.671 -5.155 -6.359 1.00 0.00 C ATOM 250 O MET A 16 -3.657 -5.751 -6.722 1.00 0.00 O ATOM 251 CB MET A 16 -4.673 -6.135 -4.066 1.00 0.00 C ATOM 252 CG MET A 16 -5.540 -6.312 -2.819 1.00 0.00 C ATOM 253 SD MET A 16 -4.711 -7.433 -1.665 1.00 0.00 S ATOM 254 CE MET A 16 -5.744 -7.080 -0.222 1.00 0.00 C ATOM 0 H MET A 16 -6.025 -7.760 -5.316 1.00 0.00 H new ATOM 0 HA MET A 16 -6.253 -4.948 -4.929 1.00 0.00 H new ATOM 0 HB2 MET A 16 -4.155 -7.066 -4.296 1.00 0.00 H new ATOM 0 HB3 MET A 16 -3.907 -5.381 -3.885 1.00 0.00 H new ATOM 0 HG2 MET A 16 -5.714 -5.347 -2.344 1.00 0.00 H new ATOM 0 HG3 MET A 16 -6.516 -6.712 -3.095 1.00 0.00 H new ATOM 0 HE1 MET A 16 -5.118 -6.722 0.595 1.00 0.00 H new ATOM 0 HE2 MET A 16 -6.478 -6.316 -0.478 1.00 0.00 H new ATOM 0 HE3 MET A 16 -6.259 -7.989 0.088 1.00 0.00 H new ATOM 264 N LYS A 17 -5.064 -4.005 -6.895 1.00 0.00 N ATOM 265 CA LYS A 17 -4.299 -3.376 -7.966 1.00 0.00 C ATOM 266 C LYS A 17 -3.832 -1.989 -7.539 1.00 0.00 C ATOM 267 O LYS A 17 -3.394 -1.187 -8.364 1.00 0.00 O ATOM 268 CB LYS A 17 -5.156 -3.269 -9.227 1.00 0.00 C ATOM 269 CG LYS A 17 -4.778 -4.392 -10.195 1.00 0.00 C ATOM 270 CD LYS A 17 -5.982 -4.742 -11.073 1.00 0.00 C ATOM 271 CE LYS A 17 -6.176 -3.657 -12.133 1.00 0.00 C ATOM 272 NZ LYS A 17 -7.462 -3.889 -12.851 1.00 0.00 N ATOM 0 H LYS A 17 -5.899 -3.493 -6.610 1.00 0.00 H new ATOM 0 HA LYS A 17 -3.425 -3.992 -8.178 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.213 -3.337 -8.969 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.005 -2.299 -9.701 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.939 -4.081 -10.818 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.453 -5.271 -9.639 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.827 -5.709 -11.552 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.879 -4.830 -10.460 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.181 -2.673 -11.665 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.345 -3.670 -12.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.595 -3.152 -13.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.440 -4.822 -13.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.249 -3.855 -12.172 1.00 0.00 H new ATOM 286 N PHE A 18 -3.926 -1.720 -6.243 1.00 0.00 N ATOM 287 CA PHE A 18 -3.511 -0.431 -5.704 1.00 0.00 C ATOM 288 C PHE A 18 -2.837 -0.616 -4.351 1.00 0.00 C ATOM 289 O PHE A 18 -3.368 -1.289 -3.468 1.00 0.00 O ATOM 290 CB PHE A 18 -4.722 0.485 -5.545 1.00 0.00 C ATOM 291 CG PHE A 18 -5.549 0.453 -6.808 1.00 0.00 C ATOM 292 CD1 PHE A 18 -6.445 -0.599 -7.033 1.00 0.00 C ATOM 293 CD2 PHE A 18 -5.419 1.476 -7.755 1.00 0.00 C ATOM 294 CE1 PHE A 18 -7.211 -0.628 -8.205 1.00 0.00 C ATOM 295 CE2 PHE A 18 -6.185 1.448 -8.926 1.00 0.00 C ATOM 296 CZ PHE A 18 -7.080 0.395 -9.152 1.00 0.00 C ATOM 0 H PHE A 18 -4.285 -2.374 -5.548 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.803 0.021 -6.398 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.325 0.164 -4.695 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.395 1.504 -5.338 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -6.545 -1.388 -6.303 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.727 2.287 -7.582 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -7.903 -1.439 -8.378 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -6.086 2.238 -9.655 1.00 0.00 H new ATOM 0 HZ PHE A 18 -7.669 0.372 -10.057 1.00 0.00 H new ATOM 306 N CYS A 19 -1.671 -0.008 -4.194 1.00 0.00 N ATOM 307 CA CYS A 19 -0.938 -0.102 -2.941 1.00 0.00 C ATOM 308 C CYS A 19 -1.155 1.163 -2.126 1.00 0.00 C ATOM 309 O CYS A 19 -1.213 2.261 -2.679 1.00 0.00 O ATOM 310 CB CYS A 19 0.556 -0.298 -3.212 1.00 0.00 C ATOM 311 SG CYS A 19 0.774 -1.321 -4.691 1.00 0.00 S ATOM 0 H CYS A 19 -1.214 0.552 -4.914 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.306 -0.961 -2.380 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.041 0.668 -3.351 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.032 -0.774 -2.355 1.00 0.00 H new ATOM 316 N TYR A 20 -1.292 1.010 -0.817 1.00 0.00 N ATOM 317 CA TYR A 20 -1.522 2.162 0.039 1.00 0.00 C ATOM 318 C TYR A 20 -0.460 2.279 1.121 1.00 0.00 C ATOM 319 O TYR A 20 0.037 1.278 1.639 1.00 0.00 O ATOM 320 CB TYR A 20 -2.899 2.061 0.691 1.00 0.00 C ATOM 321 CG TYR A 20 -2.893 0.945 1.707 1.00 0.00 C ATOM 322 CD1 TYR A 20 -3.191 -0.365 1.312 1.00 0.00 C ATOM 323 CD2 TYR A 20 -2.589 1.220 3.045 1.00 0.00 C ATOM 324 CE1 TYR A 20 -3.184 -1.400 2.256 1.00 0.00 C ATOM 325 CE2 TYR A 20 -2.583 0.187 3.989 1.00 0.00 C ATOM 326 CZ TYR A 20 -2.880 -1.123 3.594 1.00 0.00 C ATOM 327 OH TYR A 20 -2.874 -2.142 4.524 1.00 0.00 O ATOM 0 H TYR A 20 -1.249 0.114 -0.331 1.00 0.00 H new ATOM 0 HA TYR A 20 -1.471 3.053 -0.587 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.155 3.005 1.173 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.659 1.873 -0.067 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.426 -0.577 0.280 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.359 2.230 3.349 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.413 -2.411 1.952 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.349 0.400 5.022 1.00 0.00 H new ATOM 0 HH TYR A 20 -2.642 -1.780 5.405 1.00 0.00 H new ATOM 337 N HIS A 21 -0.131 3.518 1.463 1.00 0.00 N ATOM 338 CA HIS A 21 0.861 3.785 2.496 1.00 0.00 C ATOM 339 C HIS A 21 0.194 4.449 3.694 1.00 0.00 C ATOM 340 O HIS A 21 0.164 5.675 3.801 1.00 0.00 O ATOM 341 CB HIS A 21 1.962 4.699 1.950 1.00 0.00 C ATOM 342 CG HIS A 21 1.841 4.804 0.454 1.00 0.00 C ATOM 343 ND1 HIS A 21 1.991 6.008 -0.215 1.00 0.00 N ATOM 344 CD2 HIS A 21 1.588 3.865 -0.516 1.00 0.00 C ATOM 345 CE1 HIS A 21 1.828 5.765 -1.528 1.00 0.00 C ATOM 346 NE2 HIS A 21 1.581 4.474 -1.767 1.00 0.00 N ATOM 0 H HIS A 21 -0.536 4.353 1.040 1.00 0.00 H new ATOM 0 HA HIS A 21 1.306 2.840 2.807 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.883 5.688 2.401 1.00 0.00 H new ATOM 0 HB3 HIS A 21 2.942 4.304 2.218 1.00 0.00 H new ATOM 0 HD1 HIS A 21 2.189 6.914 0.211 1.00 0.00 H new ATOM 0 HD2 HIS A 21 1.420 2.814 -0.335 1.00 0.00 H new ATOM 0 HE1 HIS A 21 1.889 6.522 -2.296 1.00 0.00 H new ATOM 354 N ASN A 22 -0.352 3.632 4.589 1.00 0.00 N ATOM 355 CA ASN A 22 -1.030 4.156 5.769 1.00 0.00 C ATOM 356 C ASN A 22 -0.029 4.520 6.858 1.00 0.00 C ATOM 357 O ASN A 22 0.848 3.726 7.203 1.00 0.00 O ATOM 358 CB ASN A 22 -2.019 3.120 6.307 1.00 0.00 C ATOM 359 CG ASN A 22 -2.583 3.586 7.646 1.00 0.00 C ATOM 360 OD1 ASN A 22 -1.843 4.085 8.493 1.00 0.00 O ATOM 361 ND2 ASN A 22 -3.858 3.452 7.887 1.00 0.00 N ATOM 0 H ASN A 22 -0.339 2.614 4.521 1.00 0.00 H new ATOM 0 HA ASN A 22 -1.568 5.058 5.478 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -2.829 2.973 5.593 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -1.521 2.158 6.427 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.244 3.761 8.779 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.469 3.038 7.183 1.00 0.00 H new ATOM 368 N THR A 23 -0.171 5.724 7.398 1.00 0.00 N ATOM 369 CA THR A 23 0.718 6.190 8.454 1.00 0.00 C ATOM 370 C THR A 23 -0.048 6.324 9.767 1.00 0.00 C ATOM 371 O THR A 23 0.546 6.344 10.844 1.00 0.00 O ATOM 372 CB THR A 23 1.324 7.541 8.069 1.00 0.00 C ATOM 373 OG1 THR A 23 0.584 8.102 6.994 1.00 0.00 O ATOM 374 CG2 THR A 23 2.780 7.346 7.642 1.00 0.00 C ATOM 0 H THR A 23 -0.890 6.393 7.123 1.00 0.00 H new ATOM 0 HA THR A 23 1.519 5.462 8.584 1.00 0.00 H new ATOM 0 HB THR A 23 1.286 8.214 8.926 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.269 8.449 7.330 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.211 8.309 7.368 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.347 6.917 8.468 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.821 6.673 6.785 1.00 0.00 H new ATOM 382 N GLY A 24 -1.371 6.413 9.664 1.00 0.00 N ATOM 383 CA GLY A 24 -2.213 6.541 10.847 1.00 0.00 C ATOM 384 C GLY A 24 -1.683 7.621 11.784 1.00 0.00 C ATOM 385 O GLY A 24 -1.699 8.806 11.452 1.00 0.00 O ATOM 0 H GLY A 24 -1.879 6.399 8.780 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.232 6.784 10.547 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.254 5.587 11.373 1.00 0.00 H new ATOM 557 N LEU A 34 2.045 0.665 8.334 1.00 0.00 N ATOM 558 CA LEU A 34 0.816 -0.018 7.946 1.00 0.00 C ATOM 559 C LEU A 34 0.698 -0.074 6.427 1.00 0.00 C ATOM 560 O LEU A 34 -0.283 0.395 5.851 1.00 0.00 O ATOM 561 CB LEU A 34 -0.393 0.715 8.532 1.00 0.00 C ATOM 562 CG LEU A 34 -0.570 0.310 9.996 1.00 0.00 C ATOM 563 CD1 LEU A 34 -1.114 1.499 10.791 1.00 0.00 C ATOM 564 CD2 LEU A 34 -1.555 -0.858 10.087 1.00 0.00 C ATOM 0 HA LEU A 34 0.844 -1.036 8.334 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.251 1.793 8.456 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -1.291 0.471 7.964 1.00 0.00 H new ATOM 0 HG LEU A 34 0.392 0.006 10.408 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.241 1.211 11.835 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.413 2.331 10.726 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.076 1.802 10.379 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.681 -1.147 11.130 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.518 -0.555 9.675 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.168 -1.705 9.520 1.00 0.00 H new ATOM 576 N GLN A 35 1.710 -0.649 5.785 1.00 0.00 N ATOM 577 CA GLN A 35 1.720 -0.761 4.335 1.00 0.00 C ATOM 578 C GLN A 35 0.990 -2.025 3.883 1.00 0.00 C ATOM 579 O GLN A 35 1.126 -3.083 4.495 1.00 0.00 O ATOM 580 CB GLN A 35 3.166 -0.799 3.843 1.00 0.00 C ATOM 581 CG GLN A 35 3.358 0.225 2.723 1.00 0.00 C ATOM 582 CD GLN A 35 3.456 1.627 3.316 1.00 0.00 C ATOM 583 OE1 GLN A 35 2.721 1.961 4.245 1.00 0.00 O ATOM 584 NE2 GLN A 35 4.327 2.472 2.836 1.00 0.00 N ATOM 0 H GLN A 35 2.530 -1.043 6.246 1.00 0.00 H new ATOM 0 HA GLN A 35 1.206 0.102 3.913 1.00 0.00 H new ATOM 0 HB2 GLN A 35 3.846 -0.583 4.667 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.411 -1.798 3.481 1.00 0.00 H new ATOM 0 HG2 GLN A 35 4.262 -0.005 2.158 1.00 0.00 H new ATOM 0 HG3 GLN A 35 2.523 0.173 2.024 1.00 0.00 H new ATOM 0 HE21 GLN A 35 4.936 2.195 2.066 1.00 0.00 H new ATOM 0 HE22 GLN A 35 4.399 3.410 3.231 1.00 0.00 H new ATOM 593 N GLY A 36 0.214 -1.904 2.809 1.00 0.00 N ATOM 594 CA GLY A 36 -0.533 -3.044 2.284 1.00 0.00 C ATOM 595 C GLY A 36 -1.194 -2.700 0.953 1.00 0.00 C ATOM 596 O GLY A 36 -0.987 -1.616 0.409 1.00 0.00 O ATOM 0 H GLY A 36 0.086 -1.036 2.289 1.00 0.00 H new ATOM 0 HA2 GLY A 36 0.138 -3.893 2.152 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.293 -3.347 3.004 1.00 0.00 H new ATOM 600 N CYS A 37 -1.993 -3.629 0.433 1.00 0.00 N ATOM 601 CA CYS A 37 -2.678 -3.404 -0.837 1.00 0.00 C ATOM 602 C CYS A 37 -4.189 -3.400 -0.645 1.00 0.00 C ATOM 603 O CYS A 37 -4.697 -3.811 0.398 1.00 0.00 O ATOM 604 CB CYS A 37 -2.305 -4.493 -1.845 1.00 0.00 C ATOM 605 SG CYS A 37 -0.735 -5.251 -1.369 1.00 0.00 S ATOM 0 H CYS A 37 -2.181 -4.534 0.865 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.364 -2.432 -1.216 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.088 -5.250 -1.884 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.225 -4.065 -2.844 1.00 0.00 H new ATOM 610 N SER A 38 -4.902 -2.933 -1.665 1.00 0.00 N ATOM 611 CA SER A 38 -6.358 -2.878 -1.607 1.00 0.00 C ATOM 612 C SER A 38 -6.953 -2.776 -3.008 1.00 0.00 C ATOM 613 O SER A 38 -6.244 -2.494 -3.975 1.00 0.00 O ATOM 614 CB SER A 38 -6.799 -1.673 -0.776 1.00 0.00 C ATOM 615 OG SER A 38 -7.949 -2.022 -0.017 1.00 0.00 O ATOM 0 H SER A 38 -4.498 -2.589 -2.536 1.00 0.00 H new ATOM 0 HA SER A 38 -6.717 -3.796 -1.142 1.00 0.00 H new ATOM 0 HB2 SER A 38 -5.993 -1.359 -0.113 1.00 0.00 H new ATOM 0 HB3 SER A 38 -7.022 -0.829 -1.428 1.00 0.00 H new ATOM 0 HG SER A 38 -8.234 -1.252 0.518 1.00 0.00 H new ATOM 621 N SER A 39 -8.258 -3.000 -3.108 1.00 0.00 N ATOM 622 CA SER A 39 -8.943 -2.924 -4.392 1.00 0.00 C ATOM 623 C SER A 39 -9.657 -1.584 -4.527 1.00 0.00 C ATOM 624 O SER A 39 -9.565 -0.921 -5.559 1.00 0.00 O ATOM 625 CB SER A 39 -9.957 -4.061 -4.515 1.00 0.00 C ATOM 626 OG SER A 39 -10.135 -4.671 -3.244 1.00 0.00 O ATOM 0 H SER A 39 -8.860 -3.235 -2.319 1.00 0.00 H new ATOM 0 HA SER A 39 -8.204 -3.017 -5.188 1.00 0.00 H new ATOM 0 HB2 SER A 39 -10.908 -3.677 -4.883 1.00 0.00 H new ATOM 0 HB3 SER A 39 -9.609 -4.798 -5.239 1.00 0.00 H new ATOM 0 HG SER A 39 -10.786 -5.400 -3.319 1.00 0.00 H new ATOM 632 N SER A 40 -10.361 -1.189 -3.471 1.00 0.00 N ATOM 633 CA SER A 40 -11.080 0.078 -3.473 1.00 0.00 C ATOM 634 C SER A 40 -10.405 1.064 -2.526 1.00 0.00 C ATOM 635 O SER A 40 -11.049 1.641 -1.650 1.00 0.00 O ATOM 636 CB SER A 40 -12.530 -0.138 -3.042 1.00 0.00 C ATOM 637 OG SER A 40 -13.373 0.740 -3.775 1.00 0.00 O ATOM 0 H SER A 40 -10.448 -1.725 -2.608 1.00 0.00 H new ATOM 0 HA SER A 40 -11.066 0.485 -4.484 1.00 0.00 H new ATOM 0 HB2 SER A 40 -12.823 -1.173 -3.217 1.00 0.00 H new ATOM 0 HB3 SER A 40 -12.635 0.046 -1.973 1.00 0.00 H new ATOM 0 HG SER A 40 -14.304 0.603 -3.502 1.00 0.00 H new ATOM 643 N CYS A 41 -9.100 1.240 -2.707 1.00 0.00 N ATOM 644 CA CYS A 41 -8.330 2.148 -1.867 1.00 0.00 C ATOM 645 C CYS A 41 -9.140 3.394 -1.516 1.00 0.00 C ATOM 646 O CYS A 41 -10.211 3.634 -2.074 1.00 0.00 O ATOM 647 CB CYS A 41 -7.041 2.552 -2.593 1.00 0.00 C ATOM 648 SG CYS A 41 -6.765 4.337 -2.433 1.00 0.00 S ATOM 0 H CYS A 41 -8.555 0.766 -3.427 1.00 0.00 H new ATOM 0 HA CYS A 41 -8.083 1.632 -0.939 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -6.194 2.007 -2.176 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.108 2.280 -3.646 1.00 0.00 H new ATOM 653 N SER A 42 -8.608 4.187 -0.593 1.00 0.00 N ATOM 654 CA SER A 42 -9.272 5.414 -0.169 1.00 0.00 C ATOM 655 C SER A 42 -8.239 6.503 0.107 1.00 0.00 C ATOM 656 O SER A 42 -8.159 7.031 1.217 1.00 0.00 O ATOM 657 CB SER A 42 -10.094 5.156 1.093 1.00 0.00 C ATOM 658 OG SER A 42 -10.640 6.383 1.558 1.00 0.00 O ATOM 0 H SER A 42 -7.721 4.003 -0.125 1.00 0.00 H new ATOM 0 HA SER A 42 -9.935 5.745 -0.968 1.00 0.00 H new ATOM 0 HB2 SER A 42 -10.894 4.446 0.881 1.00 0.00 H new ATOM 0 HB3 SER A 42 -9.467 4.709 1.864 1.00 0.00 H new ATOM 0 HG SER A 42 -9.913 6.988 1.815 1.00 0.00 H new ATOM 664 N GLU A 43 -7.444 6.829 -0.907 1.00 0.00 N ATOM 665 CA GLU A 43 -6.412 7.852 -0.765 1.00 0.00 C ATOM 666 C GLU A 43 -6.818 8.889 0.279 1.00 0.00 C ATOM 667 O GLU A 43 -7.997 9.217 0.416 1.00 0.00 O ATOM 668 CB GLU A 43 -6.174 8.546 -2.108 1.00 0.00 C ATOM 669 CG GLU A 43 -4.786 9.196 -2.121 1.00 0.00 C ATOM 670 CD GLU A 43 -4.911 10.685 -2.421 1.00 0.00 C ATOM 671 OE1 GLU A 43 -5.765 11.040 -3.217 1.00 0.00 O ATOM 672 OE2 GLU A 43 -4.150 11.450 -1.851 1.00 0.00 O ATOM 0 H GLU A 43 -7.493 6.402 -1.832 1.00 0.00 H new ATOM 0 HA GLU A 43 -5.493 7.366 -0.438 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.254 7.823 -2.920 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -6.941 9.302 -2.277 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -4.298 9.050 -1.157 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.158 8.717 -2.872 1.00 0.00 H new ATOM 679 N THR A 44 -5.833 9.403 1.008 1.00 0.00 N ATOM 680 CA THR A 44 -6.097 10.405 2.036 1.00 0.00 C ATOM 681 C THR A 44 -4.798 11.055 2.499 1.00 0.00 C ATOM 682 O THR A 44 -3.737 10.828 1.916 1.00 0.00 O ATOM 683 CB THR A 44 -6.798 9.755 3.230 1.00 0.00 C ATOM 684 OG1 THR A 44 -7.313 8.489 2.842 1.00 0.00 O ATOM 685 CG2 THR A 44 -7.941 10.652 3.703 1.00 0.00 C ATOM 0 H THR A 44 -4.851 9.145 0.908 1.00 0.00 H new ATOM 0 HA THR A 44 -6.742 11.174 1.610 1.00 0.00 H new ATOM 0 HB THR A 44 -6.085 9.623 4.044 1.00 0.00 H new ATOM 0 HG1 THR A 44 -8.004 8.613 2.158 1.00 0.00 H new ATOM 0 HG21 THR A 44 -8.440 10.188 4.554 1.00 0.00 H new ATOM 0 HG22 THR A 44 -7.543 11.622 4.001 1.00 0.00 H new ATOM 0 HG23 THR A 44 -8.657 10.787 2.892 1.00 0.00 H new ATOM 693 N GLU A 45 -4.888 11.864 3.549 1.00 0.00 N ATOM 694 CA GLU A 45 -3.711 12.541 4.083 1.00 0.00 C ATOM 695 C GLU A 45 -2.907 11.597 4.970 1.00 0.00 C ATOM 696 O GLU A 45 -1.680 11.681 5.030 1.00 0.00 O ATOM 697 CB GLU A 45 -4.135 13.770 4.890 1.00 0.00 C ATOM 698 CG GLU A 45 -5.147 13.357 5.963 1.00 0.00 C ATOM 699 CD GLU A 45 -4.710 13.888 7.324 1.00 0.00 C ATOM 700 OE1 GLU A 45 -3.589 13.604 7.717 1.00 0.00 O ATOM 701 OE2 GLU A 45 -5.501 14.571 7.953 1.00 0.00 O ATOM 0 H GLU A 45 -5.756 12.066 4.044 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.086 12.856 3.248 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -3.263 14.230 5.356 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.575 14.517 4.229 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -6.134 13.745 5.712 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -5.231 12.271 5.997 1.00 0.00 H new ATOM 708 N ASN A 46 -3.605 10.695 5.650 1.00 0.00 N ATOM 709 CA ASN A 46 -2.950 9.735 6.523 1.00 0.00 C ATOM 710 C ASN A 46 -2.776 8.410 5.790 1.00 0.00 C ATOM 711 O ASN A 46 -1.968 7.568 6.181 1.00 0.00 O ATOM 712 CB ASN A 46 -3.794 9.527 7.782 1.00 0.00 C ATOM 713 CG ASN A 46 -2.910 9.579 9.024 1.00 0.00 C ATOM 714 OD1 ASN A 46 -1.627 9.369 8.911 1.00 0.00 O flip ATOM 715 ND2 ASN A 46 -3.402 9.819 10.127 1.00 0.00 N flip ATOM 0 H ASN A 46 -4.621 10.610 5.612 1.00 0.00 H new ATOM 0 HA ASN A 46 -1.969 10.116 6.809 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -4.565 10.295 7.843 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -4.306 8.566 7.731 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -4.405 9.983 10.213 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -2.806 9.854 10.954 1.00 0.00 H new ATOM 722 N ASN A 47 -3.545 8.242 4.717 1.00 0.00 N ATOM 723 CA ASN A 47 -3.484 7.026 3.917 1.00 0.00 C ATOM 724 C ASN A 47 -3.370 7.378 2.437 1.00 0.00 C ATOM 725 O ASN A 47 -4.319 7.879 1.835 1.00 0.00 O ATOM 726 CB ASN A 47 -4.739 6.184 4.160 1.00 0.00 C ATOM 727 CG ASN A 47 -5.089 5.377 2.914 1.00 0.00 C ATOM 728 OD1 ASN A 47 -4.229 4.703 2.346 1.00 0.00 O ATOM 729 ND2 ASN A 47 -6.309 5.405 2.452 1.00 0.00 N ATOM 0 H ASN A 47 -4.217 8.933 4.383 1.00 0.00 H new ATOM 0 HA ASN A 47 -2.606 6.451 4.210 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -4.576 5.512 5.002 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -5.573 6.833 4.427 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -6.551 4.868 1.619 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -7.020 5.964 2.924 1.00 0.00 H new ATOM 736 N LYS A 48 -2.203 7.117 1.857 1.00 0.00 N ATOM 737 CA LYS A 48 -1.981 7.419 0.448 1.00 0.00 C ATOM 738 C LYS A 48 -2.230 6.182 -0.415 1.00 0.00 C ATOM 739 O LYS A 48 -2.438 5.086 0.105 1.00 0.00 O ATOM 740 CB LYS A 48 -0.551 7.923 0.247 1.00 0.00 C ATOM 741 CG LYS A 48 -0.282 9.078 1.219 1.00 0.00 C ATOM 742 CD LYS A 48 0.782 8.655 2.233 1.00 0.00 C ATOM 743 CE LYS A 48 1.208 9.867 3.060 1.00 0.00 C ATOM 744 NZ LYS A 48 0.002 10.512 3.650 1.00 0.00 N ATOM 0 H LYS A 48 -1.404 6.701 2.335 1.00 0.00 H new ATOM 0 HA LYS A 48 -2.682 8.196 0.142 1.00 0.00 H new ATOM 0 HB2 LYS A 48 0.160 7.115 0.419 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -0.412 8.257 -0.781 1.00 0.00 H new ATOM 0 HG2 LYS A 48 0.053 9.958 0.670 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -1.201 9.355 1.735 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.388 7.876 2.886 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.644 8.232 1.717 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.893 9.559 3.850 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.744 10.579 2.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 0.292 11.167 4.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -0.507 11.038 2.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.623 9.782 4.047 1.00 0.00 H new ATOM 758 N CYS A 49 -2.222 6.365 -1.734 1.00 0.00 N ATOM 759 CA CYS A 49 -2.465 5.253 -2.651 1.00 0.00 C ATOM 760 C CYS A 49 -1.616 5.376 -3.911 1.00 0.00 C ATOM 761 O CYS A 49 -1.453 6.465 -4.461 1.00 0.00 O ATOM 762 CB CYS A 49 -3.942 5.214 -3.037 1.00 0.00 C ATOM 763 SG CYS A 49 -4.897 4.485 -1.686 1.00 0.00 S ATOM 0 H CYS A 49 -2.052 7.262 -2.188 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.189 4.331 -2.140 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -4.301 6.221 -3.248 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -4.076 4.630 -3.948 1.00 0.00 H new ATOM 768 N CYS A 50 -1.085 4.244 -4.366 1.00 0.00 N ATOM 769 CA CYS A 50 -0.259 4.224 -5.567 1.00 0.00 C ATOM 770 C CYS A 50 -0.642 3.047 -6.457 1.00 0.00 C ATOM 771 O CYS A 50 -1.193 2.051 -5.988 1.00 0.00 O ATOM 772 CB CYS A 50 1.215 4.113 -5.186 1.00 0.00 C ATOM 773 SG CYS A 50 2.237 4.846 -6.489 1.00 0.00 S ATOM 0 H CYS A 50 -1.212 3.334 -3.923 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.424 5.152 -6.114 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.395 4.622 -4.239 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.486 3.067 -5.043 1.00 0.00 H new ATOM 778 N SER A 51 -0.340 3.170 -7.743 1.00 0.00 N ATOM 779 CA SER A 51 -0.651 2.112 -8.697 1.00 0.00 C ATOM 780 C SER A 51 0.614 1.647 -9.410 1.00 0.00 C ATOM 781 O SER A 51 0.552 1.114 -10.519 1.00 0.00 O ATOM 782 CB SER A 51 -1.665 2.616 -9.724 1.00 0.00 C ATOM 783 OG SER A 51 -1.486 1.912 -10.947 1.00 0.00 O ATOM 0 H SER A 51 0.117 3.987 -8.148 1.00 0.00 H new ATOM 0 HA SER A 51 -1.077 1.270 -8.152 1.00 0.00 H new ATOM 0 HB2 SER A 51 -2.679 2.470 -9.352 1.00 0.00 H new ATOM 0 HB3 SER A 51 -1.535 3.686 -9.885 1.00 0.00 H new ATOM 0 HG SER A 51 -1.030 1.063 -10.772 1.00 0.00 H new ATOM 789 N THR A 52 1.758 1.853 -8.768 1.00 0.00 N ATOM 790 CA THR A 52 3.032 1.449 -9.351 1.00 0.00 C ATOM 791 C THR A 52 3.680 0.350 -8.514 1.00 0.00 C ATOM 792 O THR A 52 3.329 0.155 -7.351 1.00 0.00 O ATOM 793 CB THR A 52 3.975 2.653 -9.437 1.00 0.00 C ATOM 794 OG1 THR A 52 3.212 3.840 -9.607 1.00 0.00 O ATOM 795 CG2 THR A 52 4.919 2.478 -10.627 1.00 0.00 C ATOM 0 H THR A 52 1.830 2.294 -7.851 1.00 0.00 H new ATOM 0 HA THR A 52 2.845 1.064 -10.353 1.00 0.00 H new ATOM 0 HB THR A 52 4.558 2.724 -8.519 1.00 0.00 H new ATOM 0 HG1 THR A 52 2.923 4.172 -8.731 1.00 0.00 H new ATOM 0 HG21 THR A 52 5.590 3.335 -10.688 1.00 0.00 H new ATOM 0 HG22 THR A 52 5.504 1.568 -10.497 1.00 0.00 H new ATOM 0 HG23 THR A 52 4.337 2.407 -11.546 1.00 0.00 H new ATOM 803 N ASP A 53 4.628 -0.367 -9.114 1.00 0.00 N ATOM 804 CA ASP A 53 5.316 -1.442 -8.408 1.00 0.00 C ATOM 805 C ASP A 53 6.411 -0.874 -7.511 1.00 0.00 C ATOM 806 O ASP A 53 7.243 -0.085 -7.959 1.00 0.00 O ATOM 807 CB ASP A 53 5.928 -2.424 -9.412 1.00 0.00 C ATOM 808 CG ASP A 53 5.586 -1.999 -10.836 1.00 0.00 C ATOM 809 OD1 ASP A 53 4.407 -1.901 -11.137 1.00 0.00 O ATOM 810 OD2 ASP A 53 6.507 -1.778 -11.605 1.00 0.00 O ATOM 0 H ASP A 53 4.934 -0.225 -10.077 1.00 0.00 H new ATOM 0 HA ASP A 53 4.590 -1.969 -7.788 1.00 0.00 H new ATOM 0 HB2 ASP A 53 7.010 -2.459 -9.285 1.00 0.00 H new ATOM 0 HB3 ASP A 53 5.552 -3.430 -9.224 1.00 0.00 H new ATOM 815 N ARG A 54 6.402 -1.275 -6.245 1.00 0.00 N ATOM 816 CA ARG A 54 7.398 -0.790 -5.298 1.00 0.00 C ATOM 817 C ARG A 54 7.239 0.712 -5.093 1.00 0.00 C ATOM 818 O ARG A 54 8.219 1.435 -4.918 1.00 0.00 O ATOM 819 CB ARG A 54 8.804 -1.094 -5.819 1.00 0.00 C ATOM 820 CG ARG A 54 8.823 -2.494 -6.439 1.00 0.00 C ATOM 821 CD ARG A 54 10.268 -2.964 -6.600 1.00 0.00 C ATOM 822 NE ARG A 54 10.301 -4.382 -6.932 1.00 0.00 N ATOM 823 CZ ARG A 54 11.443 -5.058 -6.940 1.00 0.00 C ATOM 824 NH1 ARG A 54 12.561 -4.450 -6.646 1.00 0.00 N ATOM 825 NH2 ARG A 54 11.449 -6.326 -7.240 1.00 0.00 N ATOM 0 H ARG A 54 5.723 -1.928 -5.854 1.00 0.00 H new ATOM 0 HA ARG A 54 7.252 -1.296 -4.344 1.00 0.00 H new ATOM 0 HB2 ARG A 54 9.098 -0.351 -6.561 1.00 0.00 H new ATOM 0 HB3 ARG A 54 9.527 -1.035 -5.005 1.00 0.00 H new ATOM 0 HG2 ARG A 54 8.272 -3.190 -5.807 1.00 0.00 H new ATOM 0 HG3 ARG A 54 8.324 -2.480 -7.408 1.00 0.00 H new ATOM 0 HD2 ARG A 54 10.760 -2.388 -7.383 1.00 0.00 H new ATOM 0 HD3 ARG A 54 10.821 -2.786 -5.678 1.00 0.00 H new ATOM 0 HE ARG A 54 9.432 -4.863 -7.162 1.00 0.00 H new ATOM 0 HH11 ARG A 54 12.555 -3.457 -6.411 1.00 0.00 H new ATOM 0 HH12 ARG A 54 13.440 -4.968 -6.652 1.00 0.00 H new ATOM 0 HH21 ARG A 54 10.575 -6.800 -7.469 1.00 0.00 H new ATOM 0 HH22 ARG A 54 12.327 -6.845 -7.246 1.00 0.00 H new ATOM 839 N CYS A 55 5.992 1.170 -5.118 1.00 0.00 N ATOM 840 CA CYS A 55 5.698 2.587 -4.937 1.00 0.00 C ATOM 841 C CYS A 55 5.807 2.970 -3.467 1.00 0.00 C ATOM 842 O CYS A 55 6.302 4.045 -3.129 1.00 0.00 O ATOM 843 CB CYS A 55 4.284 2.887 -5.433 1.00 0.00 C ATOM 844 SG CYS A 55 4.130 4.649 -5.811 1.00 0.00 S ATOM 0 H CYS A 55 5.171 0.583 -5.261 1.00 0.00 H new ATOM 0 HA CYS A 55 6.421 3.168 -5.510 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.067 2.294 -6.322 1.00 0.00 H new ATOM 0 HB3 CYS A 55 3.555 2.603 -4.675 1.00 0.00 H new