USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 325 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 10 TYR OH : rot 30:sc= 0.982 USER MOD Set 1.2: A 19 SER OG : rot -106:sc= 1.17 USER MOD Single : A 2 THR OG1 : rot -25:sc= 0.402 USER MOD Single : A 5 ASN :FLIP amide:sc= -0.052 F(o=-0.75,f=-0.052) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.00667 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc=-0.00623 USER MOD Single : A 17 THR OG1 : rot -56:sc= 0.296 USER MOD Single : A 23 HIS : no HE2:sc= -0.533 X(o=-0.53,f=-0.98) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0.199 K(o=0.2,f=-0.8) USER MOD Single : A 27 LYS NZ :NH3+ 177:sc= 0.613 (180deg=0.581) USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot -11:sc= 0.727 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 9.556 10.073 1.493 1.00 0.00 N ATOM 26 CA THR A 2 8.544 9.069 1.412 1.00 0.00 C ATOM 27 C THR A 2 7.345 9.583 0.647 1.00 0.00 C ATOM 28 O THR A 2 6.801 10.656 0.957 1.00 0.00 O ATOM 29 CB THR A 2 8.162 8.533 2.790 1.00 0.00 C ATOM 30 OG1 THR A 2 8.169 9.606 3.757 1.00 0.00 O ATOM 31 CG2 THR A 2 9.116 7.422 3.222 1.00 0.00 C ATOM 0 HA THR A 2 8.952 8.224 0.858 1.00 0.00 H new ATOM 0 HB THR A 2 7.157 8.115 2.733 1.00 0.00 H new ATOM 0 HG1 THR A 2 8.777 10.314 3.456 1.00 0.00 H new ATOM 0 HG21 THR A 2 8.825 7.055 4.206 1.00 0.00 H new ATOM 0 HG22 THR A 2 9.072 6.605 2.502 1.00 0.00 H new ATOM 0 HG23 THR A 2 10.133 7.812 3.266 1.00 0.00 H new ATOM 39 N CYS A 3 6.962 8.850 -0.353 1.00 0.00 N ATOM 40 CA CYS A 3 5.907 9.263 -1.245 1.00 0.00 C ATOM 41 C CYS A 3 4.737 8.310 -1.128 1.00 0.00 C ATOM 42 O CYS A 3 4.881 7.117 -1.383 1.00 0.00 O ATOM 43 CB CYS A 3 6.435 9.253 -2.682 1.00 0.00 C ATOM 44 SG CYS A 3 8.068 10.042 -2.906 1.00 0.00 S ATOM 0 H CYS A 3 7.370 7.943 -0.580 1.00 0.00 H new ATOM 0 HA CYS A 3 5.577 10.268 -0.981 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.497 8.220 -3.024 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.712 9.758 -3.323 1.00 0.00 H new ATOM 49 N GLU A 4 3.607 8.808 -0.721 1.00 0.00 N ATOM 50 CA GLU A 4 2.423 7.995 -0.611 1.00 0.00 C ATOM 51 C GLU A 4 1.695 8.050 -1.948 1.00 0.00 C ATOM 52 O GLU A 4 1.252 9.113 -2.380 1.00 0.00 O ATOM 53 CB GLU A 4 1.548 8.516 0.528 1.00 0.00 C ATOM 54 CG GLU A 4 0.397 7.614 0.913 1.00 0.00 C ATOM 55 CD GLU A 4 -0.401 8.172 2.062 1.00 0.00 C ATOM 56 OE1 GLU A 4 0.090 8.136 3.209 1.00 0.00 O ATOM 57 OE2 GLU A 4 -1.535 8.663 1.851 1.00 0.00 O ATOM 0 H GLU A 4 3.476 9.784 -0.456 1.00 0.00 H new ATOM 0 HA GLU A 4 2.674 6.960 -0.382 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.175 8.674 1.405 1.00 0.00 H new ATOM 0 HB3 GLU A 4 1.148 9.489 0.243 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.257 7.474 0.052 1.00 0.00 H new ATOM 0 HG3 GLU A 4 0.782 6.631 1.184 1.00 0.00 H new ATOM 64 N ASN A 5 1.623 6.932 -2.616 1.00 0.00 N ATOM 65 CA ASN A 5 1.050 6.872 -3.945 1.00 0.00 C ATOM 66 C ASN A 5 0.067 5.714 -4.033 1.00 0.00 C ATOM 67 O ASN A 5 0.205 4.730 -3.307 1.00 0.00 O ATOM 68 CB ASN A 5 2.172 6.685 -4.988 1.00 0.00 C ATOM 69 CG ASN A 5 1.689 6.707 -6.439 1.00 0.00 C ATOM 70 OD1 ASN A 5 0.756 7.574 -6.755 1.00 0.00 O flip ATOM 71 ND2 ASN A 5 2.217 5.982 -7.285 1.00 0.00 N flip ATOM 0 H ASN A 5 1.957 6.036 -2.262 1.00 0.00 H new ATOM 0 HA ASN A 5 0.522 7.804 -4.149 1.00 0.00 H new ATOM 0 HB2 ASN A 5 2.914 7.472 -4.852 1.00 0.00 H new ATOM 0 HB3 ASN A 5 2.675 5.737 -4.798 1.00 0.00 H new ATOM 0 HD21 ASN A 5 2.940 5.318 -7.008 1.00 0.00 H new ATOM 0 HD22 ASN A 5 1.931 6.046 -8.262 1.00 0.00 H new ATOM 78 N LEU A 6 -0.922 5.844 -4.896 1.00 0.00 N ATOM 79 CA LEU A 6 -1.912 4.805 -5.115 1.00 0.00 C ATOM 80 C LEU A 6 -1.330 3.512 -5.598 1.00 0.00 C ATOM 81 O LEU A 6 -0.472 3.481 -6.477 1.00 0.00 O ATOM 82 CB LEU A 6 -3.002 5.243 -6.078 1.00 0.00 C ATOM 83 CG LEU A 6 -4.178 5.959 -5.466 1.00 0.00 C ATOM 84 CD1 LEU A 6 -5.150 6.363 -6.536 1.00 0.00 C ATOM 85 CD2 LEU A 6 -4.869 5.039 -4.497 1.00 0.00 C ATOM 0 H LEU A 6 -1.063 6.677 -5.468 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.344 4.633 -4.129 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.555 5.896 -6.828 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.372 4.362 -6.602 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.822 6.850 -4.949 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.996 6.880 -6.083 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.656 7.028 -7.244 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.505 5.475 -7.059 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.721 5.553 -4.052 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.216 4.150 -5.024 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.171 4.746 -3.713 1.00 0.00 H new ATOM 97 N ALA A 7 -1.800 2.457 -5.018 1.00 0.00 N ATOM 98 CA ALA A 7 -1.432 1.148 -5.402 1.00 0.00 C ATOM 99 C ALA A 7 -2.437 0.610 -6.395 1.00 0.00 C ATOM 100 O ALA A 7 -3.555 0.213 -6.025 1.00 0.00 O ATOM 101 CB ALA A 7 -1.363 0.237 -4.189 1.00 0.00 C ATOM 0 H ALA A 7 -2.466 2.490 -4.246 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.446 1.181 -5.866 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -1.078 -0.767 -4.504 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -0.623 0.621 -3.487 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.339 0.202 -3.704 1.00 0.00 H new ATOM 107 N ASP A 8 -2.087 0.672 -7.649 1.00 0.00 N ATOM 108 CA ASP A 8 -2.882 0.034 -8.682 1.00 0.00 C ATOM 109 C ASP A 8 -2.295 -1.310 -8.949 1.00 0.00 C ATOM 110 O ASP A 8 -2.881 -2.149 -9.629 1.00 0.00 O ATOM 111 CB ASP A 8 -2.981 0.857 -9.976 1.00 0.00 C ATOM 112 CG ASP A 8 -3.831 2.092 -9.825 1.00 0.00 C ATOM 113 OD1 ASP A 8 -3.295 3.215 -9.890 1.00 0.00 O ATOM 114 OD2 ASP A 8 -5.068 1.966 -9.641 1.00 0.00 O ATOM 0 H ASP A 8 -1.257 1.157 -7.989 1.00 0.00 H new ATOM 0 HA ASP A 8 -3.907 -0.052 -8.321 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.979 1.148 -10.292 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -3.396 0.232 -10.767 1.00 0.00 H new ATOM 119 N THR A 9 -1.111 -1.512 -8.389 1.00 0.00 N ATOM 120 CA THR A 9 -0.438 -2.762 -8.417 1.00 0.00 C ATOM 121 C THR A 9 -1.220 -3.732 -7.539 1.00 0.00 C ATOM 122 O THR A 9 -1.390 -4.908 -7.882 1.00 0.00 O ATOM 123 CB THR A 9 0.954 -2.591 -7.820 1.00 0.00 C ATOM 124 OG1 THR A 9 1.547 -1.374 -8.327 1.00 0.00 O ATOM 125 CG2 THR A 9 1.816 -3.768 -8.198 1.00 0.00 C ATOM 0 H THR A 9 -0.596 -0.782 -7.896 1.00 0.00 H new ATOM 0 HA THR A 9 -0.362 -3.131 -9.440 1.00 0.00 H new ATOM 0 HB THR A 9 0.879 -2.535 -6.734 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.442 -1.261 -7.943 1.00 0.00 H new ATOM 0 HG21 THR A 9 2.811 -3.643 -7.770 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.368 -4.685 -7.814 1.00 0.00 H new ATOM 0 HG23 THR A 9 1.893 -3.829 -9.284 1.00 0.00 H new ATOM 133 N TYR A 10 -1.709 -3.216 -6.414 1.00 0.00 N ATOM 134 CA TYR A 10 -2.537 -3.982 -5.541 1.00 0.00 C ATOM 135 C TYR A 10 -3.879 -4.131 -6.198 1.00 0.00 C ATOM 136 O TYR A 10 -4.456 -3.156 -6.702 1.00 0.00 O ATOM 137 CB TYR A 10 -2.658 -3.346 -4.149 1.00 0.00 C ATOM 138 CG TYR A 10 -3.534 -4.139 -3.193 1.00 0.00 C ATOM 139 CD1 TYR A 10 -4.646 -3.569 -2.608 1.00 0.00 C ATOM 140 CD2 TYR A 10 -3.254 -5.466 -2.900 1.00 0.00 C ATOM 141 CE1 TYR A 10 -5.454 -4.287 -1.759 1.00 0.00 C ATOM 142 CE2 TYR A 10 -4.053 -6.196 -2.050 1.00 0.00 C ATOM 143 CZ TYR A 10 -5.152 -5.608 -1.479 1.00 0.00 C ATOM 144 OH TYR A 10 -5.965 -6.344 -0.643 1.00 0.00 O ATOM 0 H TYR A 10 -1.533 -2.261 -6.100 1.00 0.00 H new ATOM 0 HA TYR A 10 -2.087 -4.961 -5.377 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -1.662 -3.244 -3.717 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.065 -2.340 -4.252 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.886 -2.538 -2.821 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.391 -5.936 -3.348 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -6.321 -3.822 -1.312 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -3.815 -7.227 -1.834 1.00 0.00 H new ATOM 0 HH TYR A 10 -6.886 -6.017 -0.712 1.00 0.00 H new ATOM 154 N LYS A 11 -4.338 -5.333 -6.231 1.00 0.00 N ATOM 155 CA LYS A 11 -5.535 -5.687 -6.917 1.00 0.00 C ATOM 156 C LYS A 11 -6.761 -5.335 -6.106 1.00 0.00 C ATOM 157 O LYS A 11 -7.067 -5.975 -5.087 1.00 0.00 O ATOM 158 CB LYS A 11 -5.482 -7.167 -7.263 1.00 0.00 C ATOM 159 CG LYS A 11 -4.260 -7.504 -8.103 1.00 0.00 C ATOM 160 CD LYS A 11 -4.097 -8.986 -8.315 1.00 0.00 C ATOM 161 CE LYS A 11 -2.844 -9.271 -9.120 1.00 0.00 C ATOM 162 NZ LYS A 11 -2.618 -10.716 -9.299 1.00 0.00 N ATOM 0 H LYS A 11 -3.880 -6.119 -5.770 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.610 -5.113 -7.840 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.466 -7.755 -6.345 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.385 -7.447 -7.806 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.340 -7.008 -9.071 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.368 -7.110 -7.616 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.041 -9.493 -7.352 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.969 -9.383 -8.835 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.924 -8.793 -10.096 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.983 -8.829 -8.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.752 -10.866 -9.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.515 -11.169 -8.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.427 -11.134 -9.800 1.00 0.00 H new ATOM 176 N GLY A 12 -7.410 -4.279 -6.524 1.00 0.00 N ATOM 177 CA GLY A 12 -8.630 -3.848 -5.915 1.00 0.00 C ATOM 178 C GLY A 12 -8.405 -2.880 -4.773 1.00 0.00 C ATOM 179 O GLY A 12 -7.276 -2.417 -4.552 1.00 0.00 O ATOM 0 H GLY A 12 -7.101 -3.695 -7.301 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.259 -3.374 -6.668 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.174 -4.718 -5.546 1.00 0.00 H new ATOM 183 N PRO A 13 -9.465 -2.544 -4.040 1.00 0.00 N ATOM 184 CA PRO A 13 -9.398 -1.644 -2.903 1.00 0.00 C ATOM 185 C PRO A 13 -8.983 -2.373 -1.628 1.00 0.00 C ATOM 186 O PRO A 13 -8.759 -3.597 -1.625 1.00 0.00 O ATOM 187 CB PRO A 13 -10.849 -1.136 -2.755 1.00 0.00 C ATOM 188 CG PRO A 13 -11.628 -1.803 -3.844 1.00 0.00 C ATOM 189 CD PRO A 13 -10.834 -2.995 -4.266 1.00 0.00 C ATOM 0 HA PRO A 13 -8.664 -0.853 -3.055 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -11.253 -1.388 -1.775 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.895 -0.051 -2.850 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -12.615 -2.100 -3.489 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -11.783 -1.124 -4.682 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -11.076 -3.877 -3.673 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -11.011 -3.254 -5.310 1.00 0.00 H new ATOM 197 N CYS A 14 -8.903 -1.636 -0.563 1.00 0.00 N ATOM 198 CA CYS A 14 -8.532 -2.164 0.705 1.00 0.00 C ATOM 199 C CYS A 14 -9.754 -2.553 1.506 1.00 0.00 C ATOM 200 O CYS A 14 -10.513 -1.691 1.971 1.00 0.00 O ATOM 201 CB CYS A 14 -7.712 -1.152 1.494 1.00 0.00 C ATOM 202 SG CYS A 14 -7.352 -1.682 3.198 1.00 0.00 S ATOM 0 H CYS A 14 -9.098 -0.635 -0.555 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.926 -3.053 0.526 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.773 -0.971 0.972 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.249 -0.204 1.522 1.00 0.00 H new ATOM 207 N PHE A 15 -9.971 -3.834 1.623 1.00 0.00 N ATOM 208 CA PHE A 15 -11.018 -4.354 2.469 1.00 0.00 C ATOM 209 C PHE A 15 -10.403 -4.730 3.799 1.00 0.00 C ATOM 210 O PHE A 15 -11.077 -4.804 4.824 1.00 0.00 O ATOM 211 CB PHE A 15 -11.678 -5.582 1.834 1.00 0.00 C ATOM 212 CG PHE A 15 -12.320 -5.304 0.508 1.00 0.00 C ATOM 213 CD1 PHE A 15 -11.729 -5.731 -0.670 1.00 0.00 C ATOM 214 CD2 PHE A 15 -13.513 -4.606 0.440 1.00 0.00 C ATOM 215 CE1 PHE A 15 -12.319 -5.470 -1.887 1.00 0.00 C ATOM 216 CE2 PHE A 15 -14.106 -4.343 -0.774 1.00 0.00 C ATOM 217 CZ PHE A 15 -13.509 -4.775 -1.937 1.00 0.00 C ATOM 0 H PHE A 15 -9.430 -4.549 1.137 1.00 0.00 H new ATOM 0 HA PHE A 15 -11.789 -3.595 2.603 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -10.927 -6.362 1.708 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -12.432 -5.973 2.518 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -10.796 -6.274 -0.634 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -13.984 -4.264 1.350 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -11.851 -5.809 -2.799 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -15.038 -3.799 -0.814 1.00 0.00 H new ATOM 0 HZ PHE A 15 -13.973 -4.569 -2.890 1.00 0.00 H new ATOM 227 N THR A 16 -9.128 -5.026 3.758 1.00 0.00 N ATOM 228 CA THR A 16 -8.365 -5.341 4.917 1.00 0.00 C ATOM 229 C THR A 16 -6.977 -4.715 4.793 1.00 0.00 C ATOM 230 O THR A 16 -6.216 -5.035 3.861 1.00 0.00 O ATOM 231 CB THR A 16 -8.256 -6.856 5.078 1.00 0.00 C ATOM 232 OG1 THR A 16 -9.588 -7.402 5.090 1.00 0.00 O ATOM 233 CG2 THR A 16 -7.555 -7.222 6.372 1.00 0.00 C ATOM 0 H THR A 16 -8.589 -5.052 2.893 1.00 0.00 H new ATOM 0 HA THR A 16 -8.861 -4.938 5.800 1.00 0.00 H new ATOM 0 HB THR A 16 -7.672 -7.262 4.252 1.00 0.00 H new ATOM 0 HG1 THR A 16 -9.542 -8.376 5.191 1.00 0.00 H new ATOM 0 HG21 THR A 16 -7.493 -8.307 6.458 1.00 0.00 H new ATOM 0 HG22 THR A 16 -6.550 -6.800 6.374 1.00 0.00 H new ATOM 0 HG23 THR A 16 -8.118 -6.823 7.216 1.00 0.00 H new ATOM 241 N THR A 17 -6.665 -3.832 5.717 1.00 0.00 N ATOM 242 CA THR A 17 -5.406 -3.111 5.753 1.00 0.00 C ATOM 243 C THR A 17 -4.219 -4.074 5.755 1.00 0.00 C ATOM 244 O THR A 17 -3.230 -3.836 5.084 1.00 0.00 O ATOM 245 CB THR A 17 -5.361 -2.209 6.997 1.00 0.00 C ATOM 246 OG1 THR A 17 -6.587 -1.461 7.058 1.00 0.00 O ATOM 247 CG2 THR A 17 -4.199 -1.237 6.917 1.00 0.00 C ATOM 0 H THR A 17 -7.293 -3.588 6.483 1.00 0.00 H new ATOM 0 HA THR A 17 -5.336 -2.495 4.857 1.00 0.00 H new ATOM 0 HB THR A 17 -5.235 -2.830 7.884 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.711 -0.967 6.220 1.00 0.00 H new ATOM 0 HG21 THR A 17 -4.188 -0.609 7.808 1.00 0.00 H new ATOM 0 HG22 THR A 17 -3.264 -1.793 6.853 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.310 -0.610 6.033 1.00 0.00 H new ATOM 255 N GLY A 18 -4.363 -5.183 6.466 1.00 0.00 N ATOM 256 CA GLY A 18 -3.325 -6.193 6.528 1.00 0.00 C ATOM 257 C GLY A 18 -2.949 -6.739 5.163 1.00 0.00 C ATOM 258 O GLY A 18 -1.774 -6.925 4.876 1.00 0.00 O ATOM 0 H GLY A 18 -5.197 -5.404 7.011 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.439 -5.768 7.000 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.661 -7.014 7.162 1.00 0.00 H new ATOM 262 N SER A 19 -3.942 -6.942 4.316 1.00 0.00 N ATOM 263 CA SER A 19 -3.729 -7.453 2.975 1.00 0.00 C ATOM 264 C SER A 19 -3.061 -6.378 2.108 1.00 0.00 C ATOM 265 O SER A 19 -2.138 -6.663 1.324 1.00 0.00 O ATOM 266 CB SER A 19 -5.083 -7.876 2.372 1.00 0.00 C ATOM 267 OG SER A 19 -4.961 -8.322 1.032 1.00 0.00 O ATOM 0 H SER A 19 -4.920 -6.757 4.539 1.00 0.00 H new ATOM 0 HA SER A 19 -3.071 -8.321 3.011 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.516 -8.671 2.979 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.774 -7.034 2.411 1.00 0.00 H new ATOM 0 HG SER A 19 -5.312 -7.636 0.426 1.00 0.00 H new ATOM 273 N CYS A 20 -3.515 -5.156 2.287 1.00 0.00 N ATOM 274 CA CYS A 20 -3.029 -4.004 1.547 1.00 0.00 C ATOM 275 C CYS A 20 -1.570 -3.699 1.905 1.00 0.00 C ATOM 276 O CYS A 20 -0.694 -3.587 1.027 1.00 0.00 O ATOM 277 CB CYS A 20 -3.921 -2.801 1.886 1.00 0.00 C ATOM 278 SG CYS A 20 -3.428 -1.237 1.135 1.00 0.00 S ATOM 0 H CYS A 20 -4.245 -4.928 2.962 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.069 -4.214 0.478 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.941 -3.028 1.576 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.937 -2.676 2.969 1.00 0.00 H new ATOM 283 N ASP A 21 -1.313 -3.632 3.195 1.00 0.00 N ATOM 284 CA ASP A 21 -0.018 -3.275 3.727 1.00 0.00 C ATOM 285 C ASP A 21 1.016 -4.339 3.391 1.00 0.00 C ATOM 286 O ASP A 21 2.121 -4.018 2.958 1.00 0.00 O ATOM 287 CB ASP A 21 -0.132 -3.024 5.244 1.00 0.00 C ATOM 288 CG ASP A 21 1.155 -2.554 5.890 1.00 0.00 C ATOM 289 OD1 ASP A 21 1.574 -1.405 5.654 1.00 0.00 O ATOM 290 OD2 ASP A 21 1.737 -3.299 6.704 1.00 0.00 O ATOM 0 H ASP A 21 -2.010 -3.828 3.913 1.00 0.00 H new ATOM 0 HA ASP A 21 0.325 -2.351 3.261 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -0.908 -2.280 5.421 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -0.456 -3.944 5.731 1.00 0.00 H new ATOM 295 N ASP A 22 0.616 -5.609 3.502 1.00 0.00 N ATOM 296 CA ASP A 22 1.492 -6.751 3.173 1.00 0.00 C ATOM 297 C ASP A 22 1.937 -6.687 1.721 1.00 0.00 C ATOM 298 O ASP A 22 3.110 -6.888 1.422 1.00 0.00 O ATOM 299 CB ASP A 22 0.769 -8.084 3.423 1.00 0.00 C ATOM 300 CG ASP A 22 1.578 -9.325 3.043 1.00 0.00 C ATOM 301 OD1 ASP A 22 1.488 -9.786 1.885 1.00 0.00 O ATOM 302 OD2 ASP A 22 2.274 -9.904 3.907 1.00 0.00 O ATOM 0 H ASP A 22 -0.315 -5.879 3.819 1.00 0.00 H new ATOM 0 HA ASP A 22 2.367 -6.692 3.820 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.505 -8.147 4.479 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.164 -8.088 2.860 1.00 0.00 H new ATOM 307 N HIS A 23 1.006 -6.345 0.836 1.00 0.00 N ATOM 308 CA HIS A 23 1.283 -6.279 -0.595 1.00 0.00 C ATOM 309 C HIS A 23 2.337 -5.223 -0.892 1.00 0.00 C ATOM 310 O HIS A 23 3.387 -5.519 -1.458 1.00 0.00 O ATOM 311 CB HIS A 23 -0.009 -5.989 -1.396 1.00 0.00 C ATOM 312 CG HIS A 23 0.171 -5.936 -2.904 1.00 0.00 C ATOM 313 ND1 HIS A 23 -0.181 -6.958 -3.764 1.00 0.00 N ATOM 314 CD2 HIS A 23 0.658 -4.941 -3.693 1.00 0.00 C ATOM 315 CE1 HIS A 23 0.099 -6.566 -5.013 1.00 0.00 C ATOM 316 NE2 HIS A 23 0.611 -5.345 -5.022 1.00 0.00 N ATOM 0 H HIS A 23 0.046 -6.108 1.087 1.00 0.00 H new ATOM 0 HA HIS A 23 1.668 -7.250 -0.906 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -0.746 -6.757 -1.159 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -0.421 -5.037 -1.060 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -0.584 -7.855 -3.494 1.00 0.00 H new ATOM 0 HD2 HIS A 23 1.024 -3.987 -3.342 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -0.070 -7.165 -5.895 1.00 0.00 H new ATOM 324 N CYS A 24 2.086 -4.016 -0.481 1.00 0.00 N ATOM 325 CA CYS A 24 2.989 -2.937 -0.789 1.00 0.00 C ATOM 326 C CYS A 24 4.382 -3.134 -0.171 1.00 0.00 C ATOM 327 O CYS A 24 5.381 -2.786 -0.779 1.00 0.00 O ATOM 328 CB CYS A 24 2.356 -1.582 -0.474 1.00 0.00 C ATOM 329 SG CYS A 24 0.878 -1.261 -1.512 1.00 0.00 S ATOM 0 H CYS A 24 1.268 -3.750 0.067 1.00 0.00 H new ATOM 0 HA CYS A 24 3.165 -2.949 -1.865 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.075 -1.548 0.579 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.090 -0.792 -0.633 1.00 0.00 H new ATOM 334 N LYS A 25 4.449 -3.767 0.979 1.00 0.00 N ATOM 335 CA LYS A 25 5.732 -4.030 1.622 1.00 0.00 C ATOM 336 C LYS A 25 6.429 -5.236 1.008 1.00 0.00 C ATOM 337 O LYS A 25 7.498 -5.118 0.431 1.00 0.00 O ATOM 338 CB LYS A 25 5.533 -4.281 3.103 1.00 0.00 C ATOM 339 CG LYS A 25 4.932 -3.116 3.826 1.00 0.00 C ATOM 340 CD LYS A 25 4.501 -3.490 5.219 1.00 0.00 C ATOM 341 CE LYS A 25 5.654 -3.847 6.130 1.00 0.00 C ATOM 342 NZ LYS A 25 5.171 -4.182 7.481 1.00 0.00 N ATOM 0 H LYS A 25 3.637 -4.111 1.492 1.00 0.00 H new ATOM 0 HA LYS A 25 6.357 -3.150 1.471 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.890 -5.152 3.234 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.494 -4.524 3.556 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.657 -2.304 3.875 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.074 -2.744 3.267 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.947 -2.659 5.655 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.816 -4.336 5.164 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.202 -4.693 5.715 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.351 -3.011 6.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.980 -4.424 8.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.668 -3.365 7.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.524 -4.994 7.427 1.00 0.00 H new ATOM 356 N ASN A 26 5.790 -6.372 1.093 1.00 0.00 N ATOM 357 CA ASN A 26 6.388 -7.650 0.707 1.00 0.00 C ATOM 358 C ASN A 26 6.455 -7.848 -0.790 1.00 0.00 C ATOM 359 O ASN A 26 7.453 -8.343 -1.313 1.00 0.00 O ATOM 360 CB ASN A 26 5.640 -8.805 1.380 1.00 0.00 C ATOM 361 CG ASN A 26 5.904 -8.873 2.870 1.00 0.00 C ATOM 362 OD1 ASN A 26 7.011 -8.592 3.330 1.00 0.00 O ATOM 363 ND2 ASN A 26 4.902 -9.181 3.645 1.00 0.00 N ATOM 0 H ASN A 26 4.832 -6.452 1.433 1.00 0.00 H new ATOM 0 HA ASN A 26 7.421 -7.636 1.055 1.00 0.00 H new ATOM 0 HB2 ASN A 26 4.570 -8.690 1.208 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.938 -9.746 0.918 1.00 0.00 H new ATOM 0 HD21 ASN A 26 5.025 -9.193 4.657 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.995 -9.410 3.239 1.00 0.00 H new ATOM 370 N LYS A 27 5.433 -7.440 -1.485 1.00 0.00 N ATOM 371 CA LYS A 27 5.375 -7.627 -2.918 1.00 0.00 C ATOM 372 C LYS A 27 6.091 -6.497 -3.657 1.00 0.00 C ATOM 373 O LYS A 27 6.954 -6.750 -4.497 1.00 0.00 O ATOM 374 CB LYS A 27 3.902 -7.738 -3.374 1.00 0.00 C ATOM 375 CG LYS A 27 3.676 -7.795 -4.879 1.00 0.00 C ATOM 376 CD LYS A 27 4.260 -9.044 -5.502 1.00 0.00 C ATOM 377 CE LYS A 27 4.025 -9.060 -7.001 1.00 0.00 C ATOM 378 NZ LYS A 27 4.703 -7.934 -7.690 1.00 0.00 N ATOM 0 H LYS A 27 4.620 -6.972 -1.085 1.00 0.00 H new ATOM 0 HA LYS A 27 5.892 -8.554 -3.165 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.469 -8.633 -2.927 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.353 -6.885 -2.975 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.606 -7.755 -5.085 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.123 -6.917 -5.345 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.329 -9.092 -5.297 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.808 -9.927 -5.049 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.384 -10.003 -7.413 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.954 -9.012 -7.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.556 -8.016 -8.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.307 -7.033 -7.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.722 -7.963 -7.483 1.00 0.00 H new ATOM 392 N GLU A 28 5.771 -5.268 -3.327 1.00 0.00 N ATOM 393 CA GLU A 28 6.317 -4.142 -4.070 1.00 0.00 C ATOM 394 C GLU A 28 7.551 -3.504 -3.459 1.00 0.00 C ATOM 395 O GLU A 28 8.171 -2.647 -4.087 1.00 0.00 O ATOM 396 CB GLU A 28 5.249 -3.115 -4.387 1.00 0.00 C ATOM 397 CG GLU A 28 4.240 -3.612 -5.404 1.00 0.00 C ATOM 398 CD GLU A 28 4.913 -4.044 -6.695 1.00 0.00 C ATOM 399 OE1 GLU A 28 5.440 -3.173 -7.428 1.00 0.00 O ATOM 400 OE2 GLU A 28 4.918 -5.265 -7.020 1.00 0.00 O ATOM 0 H GLU A 28 5.145 -5.018 -2.561 1.00 0.00 H new ATOM 0 HA GLU A 28 6.672 -4.573 -5.006 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.729 -2.843 -3.469 1.00 0.00 H new ATOM 0 HB3 GLU A 28 5.723 -2.209 -4.765 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.683 -4.450 -4.985 1.00 0.00 H new ATOM 0 HG3 GLU A 28 3.518 -2.824 -5.616 1.00 0.00 H new ATOM 407 N HIS A 29 7.912 -3.928 -2.252 1.00 0.00 N ATOM 408 CA HIS A 29 9.137 -3.444 -1.565 1.00 0.00 C ATOM 409 C HIS A 29 9.033 -1.958 -1.221 1.00 0.00 C ATOM 410 O HIS A 29 10.030 -1.207 -1.245 1.00 0.00 O ATOM 411 CB HIS A 29 10.408 -3.750 -2.404 1.00 0.00 C ATOM 412 CG HIS A 29 10.631 -5.219 -2.632 1.00 0.00 C ATOM 413 ND1 HIS A 29 10.043 -5.937 -3.651 1.00 0.00 N ATOM 414 CD2 HIS A 29 11.353 -6.113 -1.919 1.00 0.00 C ATOM 415 CE1 HIS A 29 10.402 -7.209 -3.529 1.00 0.00 C ATOM 416 NE2 HIS A 29 11.202 -7.377 -2.487 1.00 0.00 N ATOM 0 H HIS A 29 7.379 -4.611 -1.714 1.00 0.00 H new ATOM 0 HA HIS A 29 9.227 -3.987 -0.624 1.00 0.00 H new ATOM 0 HB2 HIS A 29 10.328 -3.248 -3.368 1.00 0.00 H new ATOM 0 HB3 HIS A 29 11.278 -3.332 -1.898 1.00 0.00 H new ATOM 0 HD2 HIS A 29 11.951 -5.884 -1.049 1.00 0.00 H new ATOM 0 HE1 HIS A 29 10.084 -8.001 -4.191 1.00 0.00 H new ATOM 0 HE2 HIS A 29 11.621 -8.250 -2.167 1.00 0.00 H new ATOM 424 N LEU A 30 7.832 -1.548 -0.881 1.00 0.00 N ATOM 425 CA LEU A 30 7.557 -0.199 -0.472 1.00 0.00 C ATOM 426 C LEU A 30 7.576 -0.158 1.050 1.00 0.00 C ATOM 427 O LEU A 30 7.775 -1.195 1.686 1.00 0.00 O ATOM 428 CB LEU A 30 6.195 0.263 -1.012 1.00 0.00 C ATOM 429 CG LEU A 30 5.975 0.109 -2.527 1.00 0.00 C ATOM 430 CD1 LEU A 30 4.641 0.700 -2.947 1.00 0.00 C ATOM 431 CD2 LEU A 30 7.115 0.724 -3.322 1.00 0.00 C ATOM 0 H LEU A 30 7.011 -2.154 -0.882 1.00 0.00 H new ATOM 0 HA LEU A 30 8.312 0.477 -0.874 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.415 -0.295 -0.494 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.062 1.313 -0.752 1.00 0.00 H new ATOM 0 HG LEU A 30 5.958 -0.958 -2.748 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.511 0.578 -4.022 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.835 0.187 -2.423 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.618 1.761 -2.697 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.926 0.596 -4.388 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.188 1.787 -3.091 1.00 0.00 H new ATOM 0 HD23 LEU A 30 8.050 0.230 -3.058 1.00 0.00 H new ATOM 443 N ARG A 31 7.349 1.000 1.637 1.00 0.00 N ATOM 444 CA ARG A 31 7.421 1.135 3.086 1.00 0.00 C ATOM 445 C ARG A 31 6.231 0.466 3.749 1.00 0.00 C ATOM 446 O ARG A 31 6.392 -0.392 4.618 1.00 0.00 O ATOM 447 CB ARG A 31 7.483 2.605 3.524 1.00 0.00 C ATOM 448 CG ARG A 31 7.628 2.776 5.036 1.00 0.00 C ATOM 449 CD ARG A 31 7.431 4.215 5.473 1.00 0.00 C ATOM 450 NE ARG A 31 7.630 4.375 6.919 1.00 0.00 N ATOM 451 CZ ARG A 31 6.652 4.577 7.833 1.00 0.00 C ATOM 452 NH1 ARG A 31 5.367 4.558 7.479 1.00 0.00 N ATOM 453 NH2 ARG A 31 6.973 4.777 9.096 1.00 0.00 N ATOM 0 H ARG A 31 7.114 1.859 1.140 1.00 0.00 H new ATOM 0 HA ARG A 31 8.341 0.643 3.402 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.323 3.090 3.028 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.579 3.115 3.192 1.00 0.00 H new ATOM 0 HG2 ARG A 31 6.901 2.142 5.543 1.00 0.00 H new ATOM 0 HG3 ARG A 31 8.617 2.437 5.345 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.129 4.857 4.936 1.00 0.00 H new ATOM 0 HD3 ARG A 31 6.426 4.542 5.205 1.00 0.00 H new ATOM 0 HE ARG A 31 8.589 4.330 7.265 1.00 0.00 H new ATOM 0 HH11 ARG A 31 5.108 4.389 6.507 1.00 0.00 H new ATOM 0 HH12 ARG A 31 4.642 4.712 8.180 1.00 0.00 H new ATOM 0 HH21 ARG A 31 7.953 4.779 9.379 1.00 0.00 H new ATOM 0 HH22 ARG A 31 6.241 4.930 9.790 1.00 0.00 H new ATOM 467 N SER A 32 5.045 0.869 3.355 1.00 0.00 N ATOM 468 CA SER A 32 3.817 0.374 3.935 1.00 0.00 C ATOM 469 C SER A 32 2.664 0.641 2.986 1.00 0.00 C ATOM 470 O SER A 32 2.828 1.393 2.010 1.00 0.00 O ATOM 471 CB SER A 32 3.556 1.073 5.279 1.00 0.00 C ATOM 472 OG SER A 32 4.602 0.814 6.213 1.00 0.00 O ATOM 0 H SER A 32 4.904 1.557 2.615 1.00 0.00 H new ATOM 0 HA SER A 32 3.906 -0.699 4.103 1.00 0.00 H new ATOM 0 HB2 SER A 32 3.466 2.148 5.120 1.00 0.00 H new ATOM 0 HB3 SER A 32 2.606 0.731 5.690 1.00 0.00 H new ATOM 0 HG SER A 32 5.183 0.106 5.865 1.00 0.00 H new ATOM 478 N GLY A 33 1.534 0.041 3.258 1.00 0.00 N ATOM 479 CA GLY A 33 0.356 0.245 2.462 1.00 0.00 C ATOM 480 C GLY A 33 -0.761 0.716 3.335 1.00 0.00 C ATOM 481 O GLY A 33 -1.059 0.086 4.351 1.00 0.00 O ATOM 0 H GLY A 33 1.407 -0.603 4.039 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.555 0.979 1.681 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.076 -0.683 1.964 1.00 0.00 H new ATOM 485 N ARG A 34 -1.364 1.824 2.994 1.00 0.00 N ATOM 486 CA ARG A 34 -2.379 2.389 3.838 1.00 0.00 C ATOM 487 C ARG A 34 -3.673 2.560 3.105 1.00 0.00 C ATOM 488 O ARG A 34 -3.704 2.962 1.952 1.00 0.00 O ATOM 489 CB ARG A 34 -1.935 3.720 4.431 1.00 0.00 C ATOM 490 CG ARG A 34 -0.637 3.641 5.204 1.00 0.00 C ATOM 491 CD ARG A 34 -0.422 4.868 6.038 1.00 0.00 C ATOM 492 NE ARG A 34 -1.468 5.008 7.058 1.00 0.00 N ATOM 493 CZ ARG A 34 -1.271 5.440 8.297 1.00 0.00 C ATOM 494 NH1 ARG A 34 -0.063 5.838 8.685 1.00 0.00 N ATOM 495 NH2 ARG A 34 -2.283 5.479 9.146 1.00 0.00 N ATOM 0 H ARG A 34 -1.170 2.350 2.142 1.00 0.00 H new ATOM 0 HA ARG A 34 -2.538 1.684 4.654 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.824 4.447 3.626 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.718 4.092 5.091 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.647 2.760 5.846 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.195 3.520 4.510 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.554 4.817 6.520 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.415 5.750 5.397 1.00 0.00 H new ATOM 0 HE ARG A 34 -2.420 4.754 6.794 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.718 5.812 8.029 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.083 6.169 9.639 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -3.211 5.178 8.848 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -2.136 5.810 10.099 1.00 0.00 H new ATOM 509 N CYS A 35 -4.727 2.271 3.772 1.00 0.00 N ATOM 510 CA CYS A 35 -6.035 2.371 3.206 1.00 0.00 C ATOM 511 C CYS A 35 -6.581 3.734 3.541 1.00 0.00 C ATOM 512 O CYS A 35 -6.749 4.079 4.710 1.00 0.00 O ATOM 513 CB CYS A 35 -6.902 1.273 3.794 1.00 0.00 C ATOM 514 SG CYS A 35 -6.023 -0.327 3.876 1.00 0.00 S ATOM 0 H CYS A 35 -4.714 1.953 4.741 1.00 0.00 H new ATOM 0 HA CYS A 35 -6.015 2.251 2.123 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.223 1.562 4.795 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -7.803 1.161 3.191 1.00 0.00 H new ATOM 519 N ARG A 36 -6.789 4.525 2.539 1.00 0.00 N ATOM 520 CA ARG A 36 -7.267 5.865 2.732 1.00 0.00 C ATOM 521 C ARG A 36 -8.776 5.937 2.554 1.00 0.00 C ATOM 522 O ARG A 36 -9.414 4.919 2.283 1.00 0.00 O ATOM 523 CB ARG A 36 -6.536 6.824 1.808 1.00 0.00 C ATOM 524 CG ARG A 36 -5.043 6.969 2.107 1.00 0.00 C ATOM 525 CD ARG A 36 -4.805 7.520 3.501 1.00 0.00 C ATOM 526 NE ARG A 36 -3.381 7.721 3.803 1.00 0.00 N ATOM 527 CZ ARG A 36 -2.882 7.835 5.045 1.00 0.00 C ATOM 528 NH1 ARG A 36 -3.682 7.760 6.111 1.00 0.00 N ATOM 529 NH2 ARG A 36 -1.590 8.023 5.220 1.00 0.00 N ATOM 0 H ARG A 36 -6.634 4.266 1.565 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.055 6.169 3.757 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -6.658 6.483 0.780 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -7.006 7.805 1.876 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.556 5.999 2.010 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -4.586 7.630 1.371 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.330 8.469 3.605 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.233 6.836 4.234 1.00 0.00 H new ATOM 0 HE ARG A 36 -2.730 7.778 3.020 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.684 7.615 5.987 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.291 7.848 7.049 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -0.969 8.082 4.413 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.210 8.110 6.163 1.00 0.00 H new ATOM 543 N ASP A 37 -9.326 7.140 2.697 1.00 0.00 N ATOM 544 CA ASP A 37 -10.789 7.421 2.653 1.00 0.00 C ATOM 545 C ASP A 37 -11.462 6.831 1.431 1.00 0.00 C ATOM 546 O ASP A 37 -12.578 6.319 1.504 1.00 0.00 O ATOM 547 CB ASP A 37 -11.056 8.928 2.665 1.00 0.00 C ATOM 548 CG ASP A 37 -10.536 9.635 3.887 1.00 0.00 C ATOM 549 OD1 ASP A 37 -11.263 9.739 4.885 1.00 0.00 O ATOM 550 OD2 ASP A 37 -9.393 10.123 3.870 1.00 0.00 O ATOM 0 H ASP A 37 -8.767 7.979 2.851 1.00 0.00 H new ATOM 0 HA ASP A 37 -11.208 6.951 3.542 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -10.602 9.374 1.780 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -12.130 9.096 2.591 1.00 0.00 H new ATOM 555 N ASP A 38 -10.769 6.872 0.317 1.00 0.00 N ATOM 556 CA ASP A 38 -11.273 6.343 -0.970 1.00 0.00 C ATOM 557 C ASP A 38 -11.377 4.822 -0.970 1.00 0.00 C ATOM 558 O ASP A 38 -11.747 4.232 -1.981 1.00 0.00 O ATOM 559 CB ASP A 38 -10.317 6.706 -2.101 1.00 0.00 C ATOM 560 CG ASP A 38 -10.242 8.168 -2.428 1.00 0.00 C ATOM 561 OD1 ASP A 38 -10.764 8.564 -3.472 1.00 0.00 O ATOM 562 OD2 ASP A 38 -9.619 8.933 -1.679 1.00 0.00 O ATOM 0 H ASP A 38 -9.832 7.272 0.257 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.260 6.784 -1.110 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -9.319 6.357 -1.838 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -10.618 6.164 -2.998 1.00 0.00 H new ATOM 567 N PHE A 39 -10.976 4.191 0.144 1.00 0.00 N ATOM 568 CA PHE A 39 -10.879 2.722 0.297 1.00 0.00 C ATOM 569 C PHE A 39 -9.711 2.206 -0.522 1.00 0.00 C ATOM 570 O PHE A 39 -9.469 1.015 -0.617 1.00 0.00 O ATOM 571 CB PHE A 39 -12.180 1.973 -0.080 1.00 0.00 C ATOM 572 CG PHE A 39 -13.367 2.288 0.785 1.00 0.00 C ATOM 573 CD1 PHE A 39 -13.567 1.613 1.973 1.00 0.00 C ATOM 574 CD2 PHE A 39 -14.286 3.247 0.403 1.00 0.00 C ATOM 575 CE1 PHE A 39 -14.660 1.891 2.769 1.00 0.00 C ATOM 576 CE2 PHE A 39 -15.383 3.531 1.194 1.00 0.00 C ATOM 577 CZ PHE A 39 -15.570 2.851 2.379 1.00 0.00 C ATOM 0 H PHE A 39 -10.702 4.696 0.987 1.00 0.00 H new ATOM 0 HA PHE A 39 -10.716 2.521 1.356 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -12.430 2.209 -1.114 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -11.990 0.901 -0.034 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -12.860 0.858 2.283 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -14.145 3.781 -0.525 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -14.802 1.357 3.697 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -16.093 4.284 0.885 1.00 0.00 H new ATOM 0 HZ PHE A 39 -16.426 3.070 3.000 1.00 0.00 H new ATOM 587 N ARG A 40 -8.973 3.130 -1.076 1.00 0.00 N ATOM 588 CA ARG A 40 -7.864 2.832 -1.918 1.00 0.00 C ATOM 589 C ARG A 40 -6.603 2.728 -1.147 1.00 0.00 C ATOM 590 O ARG A 40 -6.428 3.401 -0.113 1.00 0.00 O ATOM 591 CB ARG A 40 -7.716 3.855 -3.032 1.00 0.00 C ATOM 592 CG ARG A 40 -8.655 3.621 -4.170 1.00 0.00 C ATOM 593 CD ARG A 40 -8.428 4.570 -5.336 1.00 0.00 C ATOM 594 NE ARG A 40 -8.864 5.945 -5.075 1.00 0.00 N ATOM 595 CZ ARG A 40 -8.895 6.908 -6.010 1.00 0.00 C ATOM 596 NH1 ARG A 40 -8.408 6.675 -7.231 1.00 0.00 N ATOM 597 NH2 ARG A 40 -9.424 8.085 -5.729 1.00 0.00 N ATOM 0 H ARG A 40 -9.136 4.129 -0.947 1.00 0.00 H new ATOM 0 HA ARG A 40 -8.067 1.861 -2.370 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -7.887 4.852 -2.627 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -6.692 3.833 -3.404 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -8.545 2.594 -4.519 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -9.680 3.729 -3.815 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -7.367 4.577 -5.585 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -8.958 4.190 -6.209 1.00 0.00 H new ATOM 0 HE ARG A 40 -9.161 6.184 -4.129 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.011 5.763 -7.456 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.433 7.409 -7.939 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -9.809 8.263 -4.801 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -9.447 8.816 -6.440 1.00 0.00 H new ATOM 611 N CYS A 41 -5.741 1.892 -1.630 1.00 0.00 N ATOM 612 CA CYS A 41 -4.461 1.701 -1.045 1.00 0.00 C ATOM 613 C CYS A 41 -3.495 2.744 -1.507 1.00 0.00 C ATOM 614 O CYS A 41 -3.134 2.810 -2.678 1.00 0.00 O ATOM 615 CB CYS A 41 -3.926 0.309 -1.328 1.00 0.00 C ATOM 616 SG CYS A 41 -4.744 -0.982 -0.377 1.00 0.00 S ATOM 0 H CYS A 41 -5.913 1.316 -2.454 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.577 1.802 0.034 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -4.040 0.094 -2.390 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.858 0.288 -1.111 1.00 0.00 H new ATOM 621 N TRP A 42 -3.145 3.586 -0.607 1.00 0.00 N ATOM 622 CA TRP A 42 -2.152 4.570 -0.804 1.00 0.00 C ATOM 623 C TRP A 42 -0.930 4.078 -0.075 1.00 0.00 C ATOM 624 O TRP A 42 -0.887 4.055 1.160 1.00 0.00 O ATOM 625 CB TRP A 42 -2.610 5.915 -0.261 1.00 0.00 C ATOM 626 CG TRP A 42 -2.927 6.942 -1.311 1.00 0.00 C ATOM 627 CD1 TRP A 42 -2.038 7.762 -1.932 1.00 0.00 C ATOM 628 CD2 TRP A 42 -4.220 7.287 -1.847 1.00 0.00 C ATOM 629 NE1 TRP A 42 -2.679 8.587 -2.810 1.00 0.00 N ATOM 630 CE2 TRP A 42 -4.012 8.325 -2.779 1.00 0.00 C ATOM 631 CE3 TRP A 42 -5.528 6.828 -1.639 1.00 0.00 C ATOM 632 CZ2 TRP A 42 -5.051 8.910 -3.488 1.00 0.00 C ATOM 633 CZ3 TRP A 42 -6.554 7.417 -2.351 1.00 0.00 C ATOM 634 CH2 TRP A 42 -6.310 8.446 -3.259 1.00 0.00 C ATOM 0 H TRP A 42 -3.560 3.608 0.324 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.944 4.721 -1.863 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -3.496 5.760 0.355 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -1.833 6.311 0.392 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -0.973 7.761 -1.755 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.229 9.289 -3.397 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -5.729 6.032 -0.938 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -4.868 9.705 -4.196 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -7.567 7.073 -2.201 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -7.139 8.885 -3.793 1.00 0.00 H new ATOM 645 N CYS A 43 0.009 3.624 -0.816 1.00 0.00 N ATOM 646 CA CYS A 43 1.172 3.012 -0.271 1.00 0.00 C ATOM 647 C CYS A 43 2.348 3.940 -0.349 1.00 0.00 C ATOM 648 O CYS A 43 2.547 4.637 -1.344 1.00 0.00 O ATOM 649 CB CYS A 43 1.456 1.698 -0.992 1.00 0.00 C ATOM 650 SG CYS A 43 0.095 0.489 -0.840 1.00 0.00 S ATOM 0 H CYS A 43 -0.004 3.665 -1.835 1.00 0.00 H new ATOM 0 HA CYS A 43 0.995 2.795 0.782 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.637 1.901 -2.047 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.370 1.260 -0.590 1.00 0.00 H new ATOM 655 N THR A 44 3.106 3.961 0.692 1.00 0.00 N ATOM 656 CA THR A 44 4.244 4.800 0.777 1.00 0.00 C ATOM 657 C THR A 44 5.450 4.111 0.169 1.00 0.00 C ATOM 658 O THR A 44 5.833 3.017 0.588 1.00 0.00 O ATOM 659 CB THR A 44 4.528 5.140 2.235 1.00 0.00 C ATOM 660 OG1 THR A 44 3.340 5.685 2.828 1.00 0.00 O ATOM 661 CG2 THR A 44 5.655 6.145 2.336 1.00 0.00 C ATOM 0 H THR A 44 2.948 3.386 1.519 1.00 0.00 H new ATOM 0 HA THR A 44 4.045 5.718 0.224 1.00 0.00 H new ATOM 0 HB THR A 44 4.826 4.233 2.762 1.00 0.00 H new ATOM 0 HG1 THR A 44 3.514 5.905 3.767 1.00 0.00 H new ATOM 0 HG21 THR A 44 5.844 6.376 3.384 1.00 0.00 H new ATOM 0 HG22 THR A 44 6.557 5.727 1.888 1.00 0.00 H new ATOM 0 HG23 THR A 44 5.377 7.057 1.808 1.00 0.00 H new ATOM 669 N LYS A 45 6.035 4.744 -0.796 1.00 0.00 N ATOM 670 CA LYS A 45 7.205 4.245 -1.438 1.00 0.00 C ATOM 671 C LYS A 45 8.377 5.110 -1.027 1.00 0.00 C ATOM 672 O LYS A 45 8.213 6.316 -0.757 1.00 0.00 O ATOM 673 CB LYS A 45 7.033 4.243 -2.970 1.00 0.00 C ATOM 674 CG LYS A 45 6.761 5.605 -3.587 1.00 0.00 C ATOM 675 CD LYS A 45 6.648 5.518 -5.096 1.00 0.00 C ATOM 676 CE LYS A 45 6.404 6.888 -5.705 1.00 0.00 C ATOM 677 NZ LYS A 45 6.374 6.853 -7.183 1.00 0.00 N ATOM 0 H LYS A 45 5.707 5.636 -1.165 1.00 0.00 H new ATOM 0 HA LYS A 45 7.382 3.214 -1.134 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.935 3.830 -3.421 1.00 0.00 H new ATOM 0 HB3 LYS A 45 6.212 3.574 -3.228 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.839 6.015 -3.175 1.00 0.00 H new ATOM 0 HG3 LYS A 45 7.563 6.293 -3.320 1.00 0.00 H new ATOM 0 HD2 LYS A 45 7.562 5.091 -5.508 1.00 0.00 H new ATOM 0 HD3 LYS A 45 5.833 4.846 -5.365 1.00 0.00 H new ATOM 0 HE2 LYS A 45 5.458 7.283 -5.335 1.00 0.00 H new ATOM 0 HE3 LYS A 45 7.186 7.573 -5.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.205 7.811 -7.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 7.285 6.501 -7.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.611 6.221 -7.500 1.00 0.00 H new ATOM 691 N ASN A 46 9.521 4.506 -0.917 1.00 0.00 N ATOM 692 CA ASN A 46 10.709 5.216 -0.533 1.00 0.00 C ATOM 693 C ASN A 46 11.333 5.840 -1.756 1.00 0.00 C ATOM 694 O ASN A 46 11.711 5.145 -2.714 1.00 0.00 O ATOM 695 CB ASN A 46 11.721 4.310 0.193 1.00 0.00 C ATOM 696 CG ASN A 46 11.206 3.737 1.509 1.00 0.00 C ATOM 697 OD1 ASN A 46 11.335 4.361 2.573 1.00 0.00 O ATOM 698 ND2 ASN A 46 10.662 2.538 1.464 1.00 0.00 N ATOM 0 H ASN A 46 9.660 3.510 -1.090 1.00 0.00 H new ATOM 0 HA ASN A 46 10.425 5.995 0.174 1.00 0.00 H new ATOM 0 HB2 ASN A 46 11.996 3.487 -0.467 1.00 0.00 H new ATOM 0 HB3 ASN A 46 12.630 4.880 0.387 1.00 0.00 H new ATOM 0 HD21 ASN A 46 10.332 2.095 2.322 1.00 0.00 H new ATOM 0 HD22 ASN A 46 10.571 2.052 0.572 1.00 0.00 H new ATOM 705 N CYS A 47 11.385 7.128 -1.742 1.00 0.00 N ATOM 706 CA CYS A 47 11.917 7.918 -2.805 1.00 0.00 C ATOM 707 C CYS A 47 13.248 8.478 -2.338 1.00 0.00 C ATOM 708 O CYS A 47 14.294 8.051 -2.833 1.00 0.00 O ATOM 709 CB CYS A 47 10.944 9.058 -3.140 1.00 0.00 C ATOM 710 SG CYS A 47 9.247 8.512 -3.552 1.00 0.00 S ATOM 711 OXT CYS A 47 13.261 9.277 -1.376 1.00 0.00 O ATOM 0 H CYS A 47 11.044 7.685 -0.958 1.00 0.00 H new ATOM 0 HA CYS A 47 12.056 7.317 -3.704 1.00 0.00 H new ATOM 0 HB2 CYS A 47 10.897 9.739 -2.291 1.00 0.00 H new ATOM 0 HB3 CYS A 47 11.344 9.624 -3.981 1.00 0.00 H new