USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 260 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 Single : A 4 SER OG : rot -60:sc= 0.948 USER MOD Single : A 10 ASN :FLIP amide:sc= -0.843 F(o=-5.2!,f=-0.84) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 153:sc= 0.445 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl 154:sc= -5.01! (180deg=-7.2!) USER MOD Single : A 31 TYR OH : rot 150:sc= -1.21 USER MOD Single : A 33 ASN :FLIP amide:sc= -9.14! C(o=-16!,f=-9.1!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -53:sc= 0.649 USER MOD Single : A 42 ASN :FLIP amide:sc= -34.1! C(o=-43!,f=-34!) USER MOD Single : A 44 HIS :FLIP no HD1:sc= -68.7! C(o=-71!,f=-69!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 152:sc= 0.585 USER MOD ----------------------------------------------------------------- ATOM 15 N CYS A 2 11.724 -3.253 -1.182 1.00 0.00 N ATOM 16 CA CYS A 2 11.962 -3.471 -2.599 1.00 0.00 C ATOM 17 C CYS A 2 11.459 -4.871 -2.959 1.00 0.00 C ATOM 18 O CYS A 2 12.186 -5.852 -2.816 1.00 0.00 O ATOM 19 CB CYS A 2 13.437 -3.285 -2.960 1.00 0.00 C ATOM 20 SG CYS A 2 13.742 -2.204 -4.405 1.00 0.00 S ATOM 0 HA CYS A 2 11.417 -2.728 -3.181 1.00 0.00 H new ATOM 0 HB2 CYS A 2 13.958 -2.870 -2.097 1.00 0.00 H new ATOM 0 HB3 CYS A 2 13.875 -4.264 -3.157 1.00 0.00 H new ATOM 24 N GLU A 3 10.217 -4.917 -3.421 1.00 0.00 N ATOM 25 CA GLU A 3 9.608 -6.180 -3.803 1.00 0.00 C ATOM 26 C GLU A 3 10.163 -7.319 -2.944 1.00 0.00 C ATOM 27 O GLU A 3 10.720 -8.281 -3.467 1.00 0.00 O ATOM 28 CB GLU A 3 9.822 -6.463 -5.292 1.00 0.00 C ATOM 29 CG GLU A 3 8.484 -6.551 -6.030 1.00 0.00 C ATOM 30 CD GLU A 3 8.576 -5.896 -7.410 1.00 0.00 C ATOM 31 OE1 GLU A 3 9.669 -5.492 -7.833 1.00 0.00 O ATOM 32 OE2 GLU A 3 7.459 -5.815 -8.050 1.00 0.00 O ATOM 0 H GLU A 3 9.617 -4.101 -3.539 1.00 0.00 H new ATOM 0 HA GLU A 3 8.534 -6.110 -3.630 1.00 0.00 H new ATOM 0 HB2 GLU A 3 10.433 -5.675 -5.732 1.00 0.00 H new ATOM 0 HB3 GLU A 3 10.371 -7.397 -5.413 1.00 0.00 H new ATOM 0 HG2 GLU A 3 8.192 -7.596 -6.138 1.00 0.00 H new ATOM 0 HG3 GLU A 3 7.707 -6.062 -5.442 1.00 0.00 H new ATOM 38 N SER A 4 9.989 -7.170 -1.639 1.00 0.00 N ATOM 39 CA SER A 4 10.465 -8.173 -0.702 1.00 0.00 C ATOM 40 C SER A 4 10.400 -7.628 0.726 1.00 0.00 C ATOM 41 O SER A 4 11.358 -7.755 1.487 1.00 0.00 O ATOM 42 CB SER A 4 11.893 -8.609 -1.039 1.00 0.00 C ATOM 43 OG SER A 4 12.560 -9.170 0.088 1.00 0.00 O ATOM 0 H SER A 4 9.525 -6.370 -1.209 1.00 0.00 H new ATOM 0 HA SER A 4 9.819 -9.047 -0.780 1.00 0.00 H new ATOM 0 HB2 SER A 4 11.868 -9.341 -1.846 1.00 0.00 H new ATOM 0 HB3 SER A 4 12.457 -7.751 -1.404 1.00 0.00 H new ATOM 0 HG SER A 4 12.606 -8.504 0.806 1.00 0.00 H new ATOM 48 N GLY A 5 9.260 -7.034 1.047 1.00 0.00 N ATOM 49 CA GLY A 5 9.057 -6.469 2.371 1.00 0.00 C ATOM 50 C GLY A 5 8.113 -5.266 2.315 1.00 0.00 C ATOM 51 O GLY A 5 8.153 -4.486 1.365 1.00 0.00 O ATOM 0 H GLY A 5 8.467 -6.932 0.413 1.00 0.00 H new ATOM 0 HA2 GLY A 5 8.645 -7.229 3.035 1.00 0.00 H new ATOM 0 HA3 GLY A 5 10.016 -6.164 2.791 1.00 0.00 H new ATOM 55 N PRO A 6 7.267 -5.149 3.373 1.00 0.00 N ATOM 56 CA PRO A 6 6.316 -4.055 3.453 1.00 0.00 C ATOM 57 C PRO A 6 7.015 -2.747 3.825 1.00 0.00 C ATOM 58 O PRO A 6 8.139 -2.760 4.325 1.00 0.00 O ATOM 59 CB PRO A 6 5.293 -4.498 4.488 1.00 0.00 C ATOM 60 CG PRO A 6 5.959 -5.609 5.282 1.00 0.00 C ATOM 61 CD PRO A 6 7.193 -6.055 4.516 1.00 0.00 C ATOM 0 HA PRO A 6 5.833 -3.847 2.498 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.010 -3.669 5.137 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.381 -4.853 4.009 1.00 0.00 H new ATOM 0 HG2 PRO A 6 6.234 -5.256 6.276 1.00 0.00 H new ATOM 0 HG3 PRO A 6 5.272 -6.444 5.419 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.089 -5.987 5.134 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.106 -7.093 4.194 1.00 0.00 H new ATOM 66 N CYS A 7 6.322 -1.647 3.568 1.00 0.00 N ATOM 67 CA CYS A 7 6.863 -0.333 3.870 1.00 0.00 C ATOM 68 C CYS A 7 7.786 0.081 2.723 1.00 0.00 C ATOM 69 O CYS A 7 8.990 0.243 2.919 1.00 0.00 O ATOM 70 CB CYS A 7 7.583 -0.314 5.219 1.00 0.00 C ATOM 71 SG CYS A 7 6.728 0.631 6.532 1.00 0.00 S ATOM 0 H CYS A 7 5.390 -1.639 3.154 1.00 0.00 H new ATOM 0 HA CYS A 7 6.049 0.387 3.958 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.716 -1.341 5.558 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.579 0.107 5.078 1.00 0.00 H new ATOM 75 N CYS A 8 7.189 0.240 1.551 1.00 0.00 N ATOM 76 CA CYS A 8 7.944 0.633 0.374 1.00 0.00 C ATOM 77 C CYS A 8 7.023 0.526 -0.844 1.00 0.00 C ATOM 78 O CYS A 8 6.750 -0.571 -1.327 1.00 0.00 O ATOM 79 CB CYS A 8 9.210 -0.211 0.206 1.00 0.00 C ATOM 80 SG CYS A 8 9.103 -1.508 -1.080 1.00 0.00 S ATOM 0 H CYS A 8 6.191 0.104 1.392 1.00 0.00 H new ATOM 0 HA CYS A 8 8.284 1.663 0.484 1.00 0.00 H new ATOM 0 HB2 CYS A 8 10.042 0.451 -0.034 1.00 0.00 H new ATOM 0 HB3 CYS A 8 9.444 -0.684 1.160 1.00 0.00 H new ATOM 84 N ARG A 9 6.571 1.684 -1.305 1.00 0.00 N ATOM 85 CA ARG A 9 5.686 1.736 -2.457 1.00 0.00 C ATOM 86 C ARG A 9 6.414 1.236 -3.707 1.00 0.00 C ATOM 87 O ARG A 9 5.778 0.888 -4.702 1.00 0.00 O ATOM 88 CB ARG A 9 5.184 3.160 -2.703 1.00 0.00 C ATOM 89 CG ARG A 9 4.088 3.535 -1.704 1.00 0.00 C ATOM 90 CD ARG A 9 4.677 3.804 -0.318 1.00 0.00 C ATOM 91 NE ARG A 9 5.931 4.578 -0.444 1.00 0.00 N ATOM 92 CZ ARG A 9 6.031 5.760 -1.087 1.00 0.00 C ATOM 93 NH1 ARG A 9 4.948 6.316 -1.671 1.00 0.00 N ATOM 94 NH2 ARG A 9 7.204 6.365 -1.138 1.00 0.00 N ATOM 0 H ARG A 9 6.801 2.592 -0.902 1.00 0.00 H new ATOM 0 HA ARG A 9 4.831 1.093 -2.248 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.014 3.862 -2.618 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.799 3.243 -3.719 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.558 4.420 -2.056 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.357 2.729 -1.642 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.960 4.354 0.291 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.871 2.861 0.193 1.00 0.00 H new ATOM 0 HE ARG A 9 6.774 4.194 -0.018 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.046 5.842 -1.628 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.032 7.210 -2.155 1.00 0.00 H new ATOM 0 HH21 ARG A 9 8.018 5.938 -0.695 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.296 7.259 -1.620 1.00 0.00 H new ATOM 104 N ASN A 10 7.734 1.215 -3.616 1.00 0.00 N ATOM 105 CA ASN A 10 8.555 0.764 -4.727 1.00 0.00 C ATOM 106 C ASN A 10 10.027 1.034 -4.412 1.00 0.00 C ATOM 107 O ASN A 10 10.800 1.394 -5.298 1.00 0.00 O ATOM 108 CB ASN A 10 8.201 1.514 -6.013 1.00 0.00 C ATOM 109 CG ASN A 10 8.595 2.989 -5.913 1.00 0.00 C ATOM 110 OD1 ASN A 10 8.394 3.522 -4.711 1.00 0.00 O flip ATOM 111 ND2 ASN A 10 9.051 3.602 -6.864 1.00 0.00 N flip ATOM 0 H ASN A 10 8.257 1.503 -2.789 1.00 0.00 H new ATOM 0 HA ASN A 10 8.374 -0.301 -4.869 1.00 0.00 H new ATOM 0 HB2 ASN A 10 8.712 1.054 -6.859 1.00 0.00 H new ATOM 0 HB3 ASN A 10 7.131 1.432 -6.204 1.00 0.00 H new ATOM 0 HD21 ASN A 10 9.180 3.131 -7.760 1.00 0.00 H new ATOM 0 HD22 ASN A 10 9.304 4.585 -6.763 1.00 0.00 H new ATOM 117 N CYS A 11 10.371 0.850 -3.146 1.00 0.00 N ATOM 118 CA CYS A 11 11.738 1.069 -2.702 1.00 0.00 C ATOM 119 C CYS A 11 11.885 2.540 -2.306 1.00 0.00 C ATOM 120 O CYS A 11 12.589 3.298 -2.972 1.00 0.00 O ATOM 121 CB CYS A 11 12.753 0.663 -3.773 1.00 0.00 C ATOM 122 SG CYS A 11 12.370 -0.905 -4.636 1.00 0.00 S ATOM 0 H CYS A 11 9.727 0.552 -2.413 1.00 0.00 H new ATOM 0 HA CYS A 11 11.947 0.438 -1.838 1.00 0.00 H new ATOM 0 HB2 CYS A 11 12.820 1.461 -4.512 1.00 0.00 H new ATOM 0 HB3 CYS A 11 13.735 0.576 -3.309 1.00 0.00 H new ATOM 126 N LYS A 12 11.208 2.899 -1.225 1.00 0.00 N ATOM 127 CA LYS A 12 11.254 4.265 -0.733 1.00 0.00 C ATOM 128 C LYS A 12 10.371 4.384 0.511 1.00 0.00 C ATOM 129 O LYS A 12 10.717 5.092 1.456 1.00 0.00 O ATOM 130 CB LYS A 12 10.884 5.248 -1.846 1.00 0.00 C ATOM 131 CG LYS A 12 11.785 6.484 -1.809 1.00 0.00 C ATOM 132 CD LYS A 12 13.058 6.259 -2.627 1.00 0.00 C ATOM 133 CE LYS A 12 13.522 7.560 -3.288 1.00 0.00 C ATOM 134 NZ LYS A 12 14.730 7.322 -4.108 1.00 0.00 N ATOM 0 H LYS A 12 10.625 2.267 -0.676 1.00 0.00 H new ATOM 0 HA LYS A 12 12.268 4.528 -0.431 1.00 0.00 H new ATOM 0 HB2 LYS A 12 10.975 4.757 -2.815 1.00 0.00 H new ATOM 0 HB3 LYS A 12 9.842 5.550 -1.738 1.00 0.00 H new ATOM 0 HG2 LYS A 12 11.244 7.345 -2.201 1.00 0.00 H new ATOM 0 HG3 LYS A 12 12.048 6.716 -0.777 1.00 0.00 H new ATOM 0 HD2 LYS A 12 13.847 5.874 -1.981 1.00 0.00 H new ATOM 0 HD3 LYS A 12 12.875 5.504 -3.391 1.00 0.00 H new ATOM 0 HE2 LYS A 12 12.724 7.962 -3.913 1.00 0.00 H new ATOM 0 HE3 LYS A 12 13.735 8.307 -2.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 15.031 8.214 -4.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 15.494 6.959 -3.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 14.515 6.625 -4.849 1.00 0.00 H new ATOM 143 N PHE A 13 9.249 3.683 0.470 1.00 0.00 N ATOM 144 CA PHE A 13 8.314 3.701 1.582 1.00 0.00 C ATOM 145 C PHE A 13 7.777 5.114 1.824 1.00 0.00 C ATOM 146 O PHE A 13 8.495 6.095 1.636 1.00 0.00 O ATOM 147 CB PHE A 13 9.084 3.242 2.822 1.00 0.00 C ATOM 148 CG PHE A 13 8.493 3.740 4.142 1.00 0.00 C ATOM 149 CD1 PHE A 13 7.266 3.312 4.542 1.00 0.00 C ATOM 150 CD2 PHE A 13 9.195 4.611 4.916 1.00 0.00 C ATOM 151 CE1 PHE A 13 6.716 3.775 5.767 1.00 0.00 C ATOM 152 CE2 PHE A 13 8.647 5.073 6.141 1.00 0.00 C ATOM 153 CZ PHE A 13 7.419 4.646 6.541 1.00 0.00 C ATOM 0 H PHE A 13 8.965 3.098 -0.316 1.00 0.00 H new ATOM 0 HA PHE A 13 7.466 3.051 1.366 1.00 0.00 H new ATOM 0 HB2 PHE A 13 9.112 2.152 2.837 1.00 0.00 H new ATOM 0 HB3 PHE A 13 10.115 3.587 2.745 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.709 2.620 3.928 1.00 0.00 H new ATOM 0 HD2 PHE A 13 10.170 4.951 4.598 1.00 0.00 H new ATOM 0 HE1 PHE A 13 5.741 3.436 6.084 1.00 0.00 H new ATOM 0 HE2 PHE A 13 9.205 5.764 6.756 1.00 0.00 H new ATOM 0 HZ PHE A 13 7.002 4.998 7.473 1.00 0.00 H new ATOM 162 N LEU A 14 6.520 5.172 2.237 1.00 0.00 N ATOM 163 CA LEU A 14 5.879 6.449 2.508 1.00 0.00 C ATOM 164 C LEU A 14 5.775 6.652 4.020 1.00 0.00 C ATOM 165 O LEU A 14 6.563 7.391 4.607 1.00 0.00 O ATOM 166 CB LEU A 14 4.535 6.538 1.781 1.00 0.00 C ATOM 167 CG LEU A 14 4.074 7.944 1.395 1.00 0.00 C ATOM 168 CD1 LEU A 14 3.764 8.780 2.639 1.00 0.00 C ATOM 169 CD2 LEU A 14 5.098 8.627 0.486 1.00 0.00 C ATOM 0 H LEU A 14 5.927 4.356 2.391 1.00 0.00 H new ATOM 0 HA LEU A 14 6.482 7.269 2.117 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.594 5.935 0.875 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.771 6.088 2.415 1.00 0.00 H new ATOM 0 HG LEU A 14 3.148 7.856 0.827 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.438 9.775 2.337 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.973 8.298 3.213 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.660 8.863 3.254 1.00 0.00 H new ATOM 0 HD21 LEU A 14 4.745 9.625 0.226 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.053 8.703 1.006 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.226 8.040 -0.423 1.00 0.00 H new ATOM 180 N LYS A 15 4.794 5.983 4.609 1.00 0.00 N ATOM 181 CA LYS A 15 4.577 6.081 6.042 1.00 0.00 C ATOM 182 C LYS A 15 3.242 5.420 6.398 1.00 0.00 C ATOM 183 O LYS A 15 2.214 6.090 6.467 1.00 0.00 O ATOM 184 CB LYS A 15 4.684 7.535 6.502 1.00 0.00 C ATOM 185 CG LYS A 15 3.741 8.436 5.700 1.00 0.00 C ATOM 186 CD LYS A 15 3.107 9.501 6.596 1.00 0.00 C ATOM 187 CE LYS A 15 2.237 10.457 5.778 1.00 0.00 C ATOM 188 NZ LYS A 15 2.380 11.844 6.277 1.00 0.00 N ATOM 0 H LYS A 15 4.141 5.371 4.119 1.00 0.00 H new ATOM 0 HA LYS A 15 5.355 5.542 6.582 1.00 0.00 H new ATOM 0 HB2 LYS A 15 4.443 7.603 7.563 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.711 7.882 6.386 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.292 8.917 4.891 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.960 7.832 5.239 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.502 9.021 7.365 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.888 10.062 7.108 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.524 10.411 4.728 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.193 10.149 5.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.783 12.480 5.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.084 11.887 7.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.374 12.141 6.198 1.00 0.00 H new ATOM 197 N GLU A 16 3.304 4.114 6.613 1.00 0.00 N ATOM 198 CA GLU A 16 2.114 3.356 6.958 1.00 0.00 C ATOM 199 C GLU A 16 0.858 4.190 6.696 1.00 0.00 C ATOM 200 O GLU A 16 0.562 5.123 7.440 1.00 0.00 O ATOM 201 CB GLU A 16 2.166 2.888 8.414 1.00 0.00 C ATOM 202 CG GLU A 16 3.209 1.784 8.598 1.00 0.00 C ATOM 203 CD GLU A 16 3.260 1.314 10.054 1.00 0.00 C ATOM 204 OE1 GLU A 16 2.466 0.451 10.454 1.00 0.00 O ATOM 205 OE2 GLU A 16 4.166 1.879 10.778 1.00 0.00 O ATOM 0 H GLU A 16 4.160 3.562 6.555 1.00 0.00 H new ATOM 0 HA GLU A 16 2.076 2.469 6.325 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.405 3.731 9.062 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.185 2.521 8.717 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.971 0.942 7.948 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.190 2.152 8.296 1.00 0.00 H new ATOM 211 N GLY A 17 0.155 3.823 5.634 1.00 0.00 N ATOM 212 CA GLY A 17 -1.062 4.526 5.264 1.00 0.00 C ATOM 213 C GLY A 17 -1.053 4.892 3.779 1.00 0.00 C ATOM 214 O GLY A 17 -1.738 5.824 3.361 1.00 0.00 O ATOM 0 H GLY A 17 0.405 3.049 5.019 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.928 3.901 5.483 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.161 5.430 5.865 1.00 0.00 H new ATOM 218 N THR A 18 -0.268 4.140 3.021 1.00 0.00 N ATOM 219 CA THR A 18 -0.161 4.373 1.591 1.00 0.00 C ATOM 220 C THR A 18 -1.213 3.557 0.836 1.00 0.00 C ATOM 221 O THR A 18 -1.370 3.710 -0.373 1.00 0.00 O ATOM 222 CB THR A 18 1.275 4.056 1.167 1.00 0.00 C ATOM 223 OG1 THR A 18 2.002 4.034 2.392 1.00 0.00 O ATOM 224 CG2 THR A 18 1.916 5.195 0.371 1.00 0.00 C ATOM 0 H THR A 18 0.300 3.369 3.371 1.00 0.00 H new ATOM 0 HA THR A 18 -0.366 5.415 1.344 1.00 0.00 H new ATOM 0 HB THR A 18 1.284 3.146 0.567 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.777 3.441 2.302 1.00 0.00 H new ATOM 0 HG21 THR A 18 2.934 4.918 0.095 1.00 0.00 H new ATOM 0 HG22 THR A 18 1.333 5.381 -0.531 1.00 0.00 H new ATOM 0 HG23 THR A 18 1.938 6.098 0.981 1.00 0.00 H new ATOM 232 N ILE A 19 -1.905 2.710 1.583 1.00 0.00 N ATOM 233 CA ILE A 19 -2.937 1.869 1.001 1.00 0.00 C ATOM 234 C ILE A 19 -2.508 1.443 -0.405 1.00 0.00 C ATOM 235 O ILE A 19 -1.848 2.202 -1.113 1.00 0.00 O ATOM 236 CB ILE A 19 -4.292 2.579 1.041 1.00 0.00 C ATOM 237 CG1 ILE A 19 -5.189 2.114 -0.107 1.00 0.00 C ATOM 238 CG2 ILE A 19 -4.115 4.099 1.051 1.00 0.00 C ATOM 239 CD1 ILE A 19 -5.746 3.307 -0.886 1.00 0.00 C ATOM 0 H ILE A 19 -1.771 2.588 2.587 1.00 0.00 H new ATOM 0 HA ILE A 19 -3.062 0.958 1.587 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.792 2.307 1.970 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.621 1.470 -0.779 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.011 1.517 0.288 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -5.093 4.579 1.080 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.541 4.393 1.930 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -3.585 4.409 0.151 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.380 2.948 -1.697 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -6.333 3.936 -0.217 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -4.922 3.888 -1.300 1.00 0.00 H new ATOM 250 N CYS A 20 -2.900 0.230 -0.767 1.00 0.00 N ATOM 251 CA CYS A 20 -2.564 -0.306 -2.075 1.00 0.00 C ATOM 252 C CYS A 20 -3.298 0.519 -3.135 1.00 0.00 C ATOM 253 O CYS A 20 -2.768 1.513 -3.630 1.00 0.00 O ATOM 254 CB CYS A 20 -2.899 -1.795 -2.179 1.00 0.00 C ATOM 255 SG CYS A 20 -3.330 -2.369 -3.862 1.00 0.00 S ATOM 0 H CYS A 20 -3.447 -0.397 -0.177 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.489 -0.230 -2.237 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.045 -2.371 -1.821 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.733 -2.013 -1.511 1.00 0.00 H new ATOM 259 N LYS A 21 -4.506 0.077 -3.452 1.00 0.00 N ATOM 260 CA LYS A 21 -5.318 0.761 -4.443 1.00 0.00 C ATOM 261 C LYS A 21 -6.712 1.016 -3.867 1.00 0.00 C ATOM 262 O LYS A 21 -7.475 0.078 -3.638 1.00 0.00 O ATOM 263 CB LYS A 21 -5.329 -0.020 -5.758 1.00 0.00 C ATOM 264 CG LYS A 21 -3.969 0.060 -6.456 1.00 0.00 C ATOM 265 CD LYS A 21 -3.640 -1.253 -7.168 1.00 0.00 C ATOM 266 CE LYS A 21 -2.373 -1.116 -8.013 1.00 0.00 C ATOM 267 NZ LYS A 21 -2.717 -0.982 -9.446 1.00 0.00 N ATOM 0 H LYS A 21 -4.942 -0.747 -3.039 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.889 1.734 -4.681 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -5.581 -1.062 -5.564 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -6.103 0.378 -6.415 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.974 0.877 -7.177 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.193 0.285 -5.724 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.507 -2.046 -6.432 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.476 -1.545 -7.804 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.804 -0.246 -7.687 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -1.735 -1.987 -7.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.845 -0.890 -10.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.241 -1.825 -9.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.307 -0.137 -9.584 1.00 0.00 H new ATOM 276 N ARG A 22 -7.004 2.290 -3.648 1.00 0.00 N ATOM 277 CA ARG A 22 -8.293 2.680 -3.104 1.00 0.00 C ATOM 278 C ARG A 22 -9.426 2.117 -3.965 1.00 0.00 C ATOM 279 O ARG A 22 -10.169 2.872 -4.591 1.00 0.00 O ATOM 280 CB ARG A 22 -8.424 4.202 -3.033 1.00 0.00 C ATOM 281 CG ARG A 22 -9.830 4.613 -2.594 1.00 0.00 C ATOM 282 CD ARG A 22 -10.363 3.671 -1.512 1.00 0.00 C ATOM 283 NE ARG A 22 -9.444 3.660 -0.353 1.00 0.00 N ATOM 284 CZ ARG A 22 -9.673 4.320 0.801 1.00 0.00 C ATOM 285 NH1 ARG A 22 -10.795 5.052 0.961 1.00 0.00 N ATOM 286 NH2 ARG A 22 -8.782 4.240 1.773 1.00 0.00 N ATOM 0 H ARG A 22 -6.369 3.065 -3.838 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.363 2.274 -2.095 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -7.690 4.601 -2.333 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -8.203 4.635 -4.008 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -9.813 5.635 -2.215 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -10.501 4.603 -3.453 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -11.356 3.991 -1.196 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -10.466 2.663 -1.914 1.00 0.00 H new ATOM 0 HE ARG A 22 -8.583 3.119 -0.431 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -11.478 5.110 0.206 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -10.960 5.548 1.837 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -7.936 3.685 1.645 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -8.940 4.733 2.652 1.00 0.00 H new ATOM 296 N ALA A 23 -9.522 0.796 -3.971 1.00 0.00 N ATOM 297 CA ALA A 23 -10.551 0.124 -4.746 1.00 0.00 C ATOM 298 C ALA A 23 -11.884 0.850 -4.554 1.00 0.00 C ATOM 299 O ALA A 23 -12.540 1.215 -5.527 1.00 0.00 O ATOM 300 CB ALA A 23 -10.624 -1.347 -4.329 1.00 0.00 C ATOM 0 H ALA A 23 -8.904 0.173 -3.451 1.00 0.00 H new ATOM 0 HA ALA A 23 -10.311 0.151 -5.809 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -11.396 -1.852 -4.910 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.662 -1.825 -4.511 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.867 -1.413 -3.268 1.00 0.00 H new ATOM 306 N ARG A 24 -12.242 1.038 -3.293 1.00 0.00 N ATOM 307 CA ARG A 24 -13.485 1.715 -2.961 1.00 0.00 C ATOM 308 C ARG A 24 -13.749 2.854 -3.949 1.00 0.00 C ATOM 309 O ARG A 24 -14.900 3.197 -4.214 1.00 0.00 O ATOM 310 CB ARG A 24 -13.442 2.281 -1.541 1.00 0.00 C ATOM 311 CG ARG A 24 -13.980 1.266 -0.530 1.00 0.00 C ATOM 312 CD ARG A 24 -13.718 1.730 0.905 1.00 0.00 C ATOM 313 NE ARG A 24 -12.273 1.638 1.211 1.00 0.00 N ATOM 314 CZ ARG A 24 -11.774 1.388 2.440 1.00 0.00 C ATOM 315 NH1 ARG A 24 -12.602 1.202 3.490 1.00 0.00 N ATOM 316 NH2 ARG A 24 -10.465 1.328 2.599 1.00 0.00 N ATOM 0 H ARG A 24 -11.694 0.734 -2.488 1.00 0.00 H new ATOM 0 HA ARG A 24 -14.289 0.981 -3.023 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.417 2.548 -1.283 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -14.032 3.196 -1.492 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -15.051 1.128 -0.682 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.508 0.298 -0.695 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -14.060 2.757 1.032 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.286 1.116 1.604 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.613 1.772 0.445 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.612 1.250 3.358 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.217 1.013 4.416 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.847 1.470 1.800 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -10.071 1.140 3.521 1.00 0.00 H new ATOM 326 N GLY A 25 -12.663 3.410 -4.465 1.00 0.00 N ATOM 327 CA GLY A 25 -12.762 4.503 -5.418 1.00 0.00 C ATOM 328 C GLY A 25 -11.687 4.387 -6.499 1.00 0.00 C ATOM 329 O GLY A 25 -11.943 4.671 -7.668 1.00 0.00 O ATOM 0 H GLY A 25 -11.710 3.124 -4.241 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -13.749 4.499 -5.880 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.658 5.455 -4.897 1.00 0.00 H new ATOM 333 N ASP A 26 -10.503 3.971 -6.072 1.00 0.00 N ATOM 334 CA ASP A 26 -9.388 3.814 -6.989 1.00 0.00 C ATOM 335 C ASP A 26 -8.202 3.198 -6.243 1.00 0.00 C ATOM 336 O ASP A 26 -8.227 2.018 -5.899 1.00 0.00 O ATOM 337 CB ASP A 26 -8.943 5.166 -7.551 1.00 0.00 C ATOM 338 CG ASP A 26 -9.055 6.339 -6.575 1.00 0.00 C ATOM 339 OD1 ASP A 26 -9.287 7.488 -6.982 1.00 0.00 O ATOM 340 OD2 ASP A 26 -8.890 6.034 -5.333 1.00 0.00 O ATOM 0 H ASP A 26 -10.292 3.738 -5.102 1.00 0.00 H new ATOM 0 HA ASP A 26 -9.713 3.172 -7.808 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -7.907 5.083 -7.879 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -9.540 5.390 -8.435 1.00 0.00 H new ATOM 345 N ASP A 27 -7.193 4.026 -6.016 1.00 0.00 N ATOM 346 CA ASP A 27 -6.000 3.578 -5.317 1.00 0.00 C ATOM 347 C ASP A 27 -5.194 4.795 -4.861 1.00 0.00 C ATOM 348 O ASP A 27 -5.105 5.790 -5.579 1.00 0.00 O ATOM 349 CB ASP A 27 -5.109 2.736 -6.233 1.00 0.00 C ATOM 350 CG ASP A 27 -4.106 3.533 -7.070 1.00 0.00 C ATOM 351 OD1 ASP A 27 -3.156 4.126 -6.534 1.00 0.00 O ATOM 352 OD2 ASP A 27 -4.331 3.532 -8.340 1.00 0.00 O ATOM 0 H ASP A 27 -7.177 5.004 -6.304 1.00 0.00 H new ATOM 0 HA ASP A 27 -6.314 2.974 -4.466 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -4.561 2.019 -5.622 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.745 2.161 -6.906 1.00 0.00 H new ATOM 357 N MET A 28 -4.625 4.676 -3.671 1.00 0.00 N ATOM 358 CA MET A 28 -3.829 5.754 -3.110 1.00 0.00 C ATOM 359 C MET A 28 -2.335 5.492 -3.306 1.00 0.00 C ATOM 360 O MET A 28 -1.681 6.167 -4.101 1.00 0.00 O ATOM 361 CB MET A 28 -4.131 5.889 -1.616 1.00 0.00 C ATOM 362 CG MET A 28 -5.638 5.982 -1.369 1.00 0.00 C ATOM 363 SD MET A 28 -6.216 7.632 -1.731 1.00 0.00 S ATOM 364 CE MET A 28 -6.346 7.531 -3.508 1.00 0.00 C ATOM 0 H MET A 28 -4.699 3.849 -3.079 1.00 0.00 H new ATOM 0 HA MET A 28 -4.088 6.678 -3.627 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.723 5.032 -1.080 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.638 6.777 -1.220 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.162 5.259 -1.994 1.00 0.00 H new ATOM 0 HG3 MET A 28 -5.861 5.729 -0.333 1.00 0.00 H new ATOM 0 HE1 MET A 28 -7.090 8.245 -3.860 1.00 0.00 H new ATOM 0 HE2 MET A 28 -5.380 7.762 -3.957 1.00 0.00 H new ATOM 0 HE3 MET A 28 -6.647 6.523 -3.794 1.00 0.00 H new ATOM 372 N ASP A 29 -1.837 4.509 -2.571 1.00 0.00 N ATOM 373 CA ASP A 29 -0.432 4.148 -2.654 1.00 0.00 C ATOM 374 C ASP A 29 -0.246 2.716 -2.151 1.00 0.00 C ATOM 375 O ASP A 29 -0.998 1.819 -2.528 1.00 0.00 O ATOM 376 CB ASP A 29 0.426 5.070 -1.785 1.00 0.00 C ATOM 377 CG ASP A 29 0.074 6.556 -1.874 1.00 0.00 C ATOM 378 OD1 ASP A 29 0.405 7.232 -2.860 1.00 0.00 O ATOM 379 OD2 ASP A 29 -0.577 7.024 -0.863 1.00 0.00 O ATOM 0 H ASP A 29 -2.382 3.951 -1.914 1.00 0.00 H new ATOM 0 HA ASP A 29 -0.122 4.241 -3.695 1.00 0.00 H new ATOM 0 HB2 ASP A 29 0.336 4.752 -0.746 1.00 0.00 H new ATOM 0 HB3 ASP A 29 1.471 4.942 -2.068 1.00 0.00 H new ATOM 384 N ASP A 30 0.759 2.545 -1.305 1.00 0.00 N ATOM 385 CA ASP A 30 1.053 1.236 -0.746 1.00 0.00 C ATOM 386 C ASP A 30 1.673 1.407 0.643 1.00 0.00 C ATOM 387 O ASP A 30 2.658 2.127 0.803 1.00 0.00 O ATOM 388 CB ASP A 30 2.053 0.476 -1.619 1.00 0.00 C ATOM 389 CG ASP A 30 1.695 0.412 -3.106 1.00 0.00 C ATOM 390 OD1 ASP A 30 0.974 1.275 -3.627 1.00 0.00 O ATOM 391 OD2 ASP A 30 2.198 -0.590 -3.744 1.00 0.00 O ATOM 0 H ASP A 30 1.380 3.291 -0.993 1.00 0.00 H new ATOM 0 HA ASP A 30 0.120 0.675 -0.694 1.00 0.00 H new ATOM 0 HB2 ASP A 30 3.032 0.944 -1.516 1.00 0.00 H new ATOM 0 HB3 ASP A 30 2.145 -0.541 -1.239 1.00 0.00 H new ATOM 396 N TYR A 31 1.071 0.733 1.611 1.00 0.00 N ATOM 397 CA TYR A 31 1.551 0.801 2.981 1.00 0.00 C ATOM 398 C TYR A 31 2.059 -0.563 3.452 1.00 0.00 C ATOM 399 O TYR A 31 1.488 -1.595 3.106 1.00 0.00 O ATOM 400 CB TYR A 31 0.344 1.204 3.831 1.00 0.00 C ATOM 401 CG TYR A 31 -0.058 0.160 4.875 1.00 0.00 C ATOM 402 CD1 TYR A 31 0.647 0.059 6.057 1.00 0.00 C ATOM 403 CD2 TYR A 31 -1.125 -0.680 4.634 1.00 0.00 C ATOM 404 CE1 TYR A 31 0.268 -0.923 7.040 1.00 0.00 C ATOM 405 CE2 TYR A 31 -1.504 -1.663 5.616 1.00 0.00 C ATOM 406 CZ TYR A 31 -0.789 -1.736 6.770 1.00 0.00 C ATOM 407 OH TYR A 31 -1.147 -2.663 7.698 1.00 0.00 O ATOM 0 H TYR A 31 0.255 0.137 1.474 1.00 0.00 H new ATOM 0 HA TYR A 31 2.376 1.509 3.064 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.567 2.143 4.338 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.505 1.391 3.173 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.483 0.716 6.245 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.676 -0.601 3.709 1.00 0.00 H new ATOM 0 HE1 TYR A 31 0.810 -1.012 7.970 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -2.337 -2.327 5.440 1.00 0.00 H new ATOM 0 HH TYR A 31 -2.111 -2.827 7.641 1.00 0.00 H new ATOM 416 N CYS A 32 3.128 -0.522 4.234 1.00 0.00 N ATOM 417 CA CYS A 32 3.719 -1.742 4.757 1.00 0.00 C ATOM 418 C CYS A 32 2.740 -2.362 5.757 1.00 0.00 C ATOM 419 O CYS A 32 2.732 -1.995 6.931 1.00 0.00 O ATOM 420 CB CYS A 32 5.090 -1.482 5.386 1.00 0.00 C ATOM 421 SG CYS A 32 5.052 -0.487 6.922 1.00 0.00 S ATOM 0 H CYS A 32 3.600 0.337 4.518 1.00 0.00 H new ATOM 0 HA CYS A 32 3.894 -2.443 3.941 1.00 0.00 H new ATOM 0 HB2 CYS A 32 5.563 -2.440 5.602 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.719 -0.973 4.655 1.00 0.00 H new ATOM 425 N ASN A 33 1.938 -3.289 5.255 1.00 0.00 N ATOM 426 CA ASN A 33 0.959 -3.963 6.089 1.00 0.00 C ATOM 427 C ASN A 33 1.517 -5.316 6.534 1.00 0.00 C ATOM 428 O ASN A 33 0.790 -6.140 7.086 1.00 0.00 O ATOM 429 CB ASN A 33 -0.339 -4.216 5.319 1.00 0.00 C ATOM 430 CG ASN A 33 -0.556 -5.713 5.087 1.00 0.00 C ATOM 431 OD1 ASN A 33 -0.145 -6.141 3.897 1.00 0.00 O flip ATOM 432 ND2 ASN A 33 -1.062 -6.431 5.934 1.00 0.00 N flip ATOM 0 H ASN A 33 1.947 -3.589 4.280 1.00 0.00 H new ATOM 0 HA ASN A 33 0.751 -3.324 6.947 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -1.182 -3.805 5.875 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -0.305 -3.697 4.361 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -1.355 -6.037 6.828 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -1.191 -7.426 5.748 1.00 0.00 H new ATOM 438 N GLY A 34 2.803 -5.502 6.277 1.00 0.00 N ATOM 439 CA GLY A 34 3.467 -6.741 6.644 1.00 0.00 C ATOM 440 C GLY A 34 3.514 -7.710 5.460 1.00 0.00 C ATOM 441 O GLY A 34 3.749 -8.904 5.640 1.00 0.00 O ATOM 0 H GLY A 34 3.403 -4.816 5.819 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.480 -6.528 6.984 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.942 -7.206 7.478 1.00 0.00 H new ATOM 445 N LYS A 35 3.286 -7.160 4.277 1.00 0.00 N ATOM 446 CA LYS A 35 3.299 -7.960 3.064 1.00 0.00 C ATOM 447 C LYS A 35 4.681 -7.871 2.414 1.00 0.00 C ATOM 448 O LYS A 35 5.620 -8.535 2.850 1.00 0.00 O ATOM 449 CB LYS A 35 2.155 -7.545 2.137 1.00 0.00 C ATOM 450 CG LYS A 35 2.078 -8.466 0.917 1.00 0.00 C ATOM 451 CD LYS A 35 1.946 -9.930 1.342 1.00 0.00 C ATOM 452 CE LYS A 35 0.924 -10.664 0.473 1.00 0.00 C ATOM 453 NZ LYS A 35 0.773 -12.066 0.921 1.00 0.00 N ATOM 0 H LYS A 35 3.091 -6.169 4.132 1.00 0.00 H new ATOM 0 HA LYS A 35 3.124 -9.010 3.298 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.211 -7.576 2.681 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.301 -6.515 1.811 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.226 -8.185 0.298 1.00 0.00 H new ATOM 0 HG3 LYS A 35 2.971 -8.340 0.305 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.915 -10.423 1.265 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.644 -9.983 2.388 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.038 -10.154 0.524 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.242 -10.642 -0.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.075 -12.549 0.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.689 -12.554 0.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.449 -12.082 1.909 1.00 0.00 H new ATOM 462 N THR A 36 4.762 -7.043 1.383 1.00 0.00 N ATOM 463 CA THR A 36 6.014 -6.858 0.669 1.00 0.00 C ATOM 464 C THR A 36 6.112 -5.431 0.125 1.00 0.00 C ATOM 465 O THR A 36 6.898 -5.161 -0.782 1.00 0.00 O ATOM 466 CB THR A 36 6.100 -7.929 -0.420 1.00 0.00 C ATOM 467 OG1 THR A 36 7.440 -7.832 -0.897 1.00 0.00 O ATOM 468 CG2 THR A 36 5.243 -7.593 -1.642 1.00 0.00 C ATOM 0 H THR A 36 3.981 -6.493 1.025 1.00 0.00 H new ATOM 0 HA THR A 36 6.869 -6.979 1.334 1.00 0.00 H new ATOM 0 HB THR A 36 5.786 -8.889 -0.010 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.632 -6.904 -1.147 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.341 -8.386 -2.384 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.199 -7.504 -1.341 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.578 -6.649 -2.073 1.00 0.00 H new ATOM 476 N CYS A 37 5.303 -4.555 0.702 1.00 0.00 N ATOM 477 CA CYS A 37 5.288 -3.163 0.287 1.00 0.00 C ATOM 478 C CYS A 37 4.859 -3.103 -1.180 1.00 0.00 C ATOM 479 O CYS A 37 5.536 -2.488 -2.003 1.00 0.00 O ATOM 480 CB CYS A 37 6.644 -2.491 0.514 1.00 0.00 C ATOM 481 SG CYS A 37 7.900 -2.847 -0.768 1.00 0.00 S ATOM 0 H CYS A 37 4.653 -4.783 1.454 1.00 0.00 H new ATOM 0 HA CYS A 37 4.574 -2.607 0.895 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.495 -1.413 0.567 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.033 -2.807 1.482 1.00 0.00 H new ATOM 485 N ASP A 38 3.738 -3.750 -1.462 1.00 0.00 N ATOM 486 CA ASP A 38 3.211 -3.778 -2.816 1.00 0.00 C ATOM 487 C ASP A 38 1.747 -3.337 -2.798 1.00 0.00 C ATOM 488 O ASP A 38 0.882 -4.019 -3.347 1.00 0.00 O ATOM 489 CB ASP A 38 3.273 -5.190 -3.401 1.00 0.00 C ATOM 490 CG ASP A 38 3.207 -5.260 -4.928 1.00 0.00 C ATOM 491 OD1 ASP A 38 2.162 -5.593 -5.508 1.00 0.00 O ATOM 492 OD2 ASP A 38 4.302 -4.952 -5.536 1.00 0.00 O ATOM 0 H ASP A 38 3.180 -4.259 -0.776 1.00 0.00 H new ATOM 0 HA ASP A 38 3.815 -3.107 -3.427 1.00 0.00 H new ATOM 0 HB2 ASP A 38 4.197 -5.664 -3.070 1.00 0.00 H new ATOM 0 HB3 ASP A 38 2.450 -5.774 -2.989 1.00 0.00 H new ATOM 497 N CYS A 39 1.513 -2.198 -2.161 1.00 0.00 N ATOM 498 CA CYS A 39 0.167 -1.658 -2.064 1.00 0.00 C ATOM 499 C CYS A 39 -0.576 -2.413 -0.960 1.00 0.00 C ATOM 500 O CYS A 39 -1.781 -2.633 -1.058 1.00 0.00 O ATOM 501 CB CYS A 39 -0.570 -1.734 -3.403 1.00 0.00 C ATOM 502 SG CYS A 39 -1.477 -3.296 -3.692 1.00 0.00 S ATOM 0 H CYS A 39 2.232 -1.635 -1.707 1.00 0.00 H new ATOM 0 HA CYS A 39 0.215 -0.599 -1.809 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.275 -0.905 -3.461 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.152 -1.595 -4.208 1.00 0.00 H new ATOM 506 N PRO A 40 0.196 -2.799 0.092 1.00 0.00 N ATOM 507 CA PRO A 40 -0.376 -3.524 1.213 1.00 0.00 C ATOM 508 C PRO A 40 -1.193 -2.592 2.110 1.00 0.00 C ATOM 509 O PRO A 40 -0.889 -2.437 3.291 1.00 0.00 O ATOM 510 CB PRO A 40 0.814 -4.144 1.928 1.00 0.00 C ATOM 511 CG PRO A 40 2.033 -3.367 1.460 1.00 0.00 C ATOM 512 CD PRO A 40 1.628 -2.554 0.241 1.00 0.00 C ATOM 0 HA PRO A 40 -1.082 -4.294 0.900 1.00 0.00 H new ATOM 0 HB2 PRO A 40 0.699 -4.075 3.010 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.908 -5.202 1.684 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.396 -2.712 2.252 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.847 -4.048 1.212 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.836 -1.494 0.385 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.178 -2.869 -0.646 1.00 0.00 H new ATOM 517 N ARG A 41 -2.216 -1.996 1.513 1.00 0.00 N ATOM 518 CA ARG A 41 -3.079 -1.084 2.243 1.00 0.00 C ATOM 519 C ARG A 41 -4.208 -0.584 1.339 1.00 0.00 C ATOM 520 O ARG A 41 -4.323 0.615 1.089 1.00 0.00 O ATOM 521 CB ARG A 41 -2.291 0.116 2.773 1.00 0.00 C ATOM 522 CG ARG A 41 -3.192 1.048 3.585 1.00 0.00 C ATOM 523 CD ARG A 41 -2.528 1.440 4.907 1.00 0.00 C ATOM 524 NE ARG A 41 -3.441 2.292 5.700 1.00 0.00 N ATOM 525 CZ ARG A 41 -3.969 1.933 6.889 1.00 0.00 C ATOM 526 NH1 ARG A 41 -3.678 0.733 7.435 1.00 0.00 N ATOM 527 NH2 ARG A 41 -4.775 2.774 7.511 1.00 0.00 N ATOM 0 H ARG A 41 -2.466 -2.127 0.533 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.499 -1.630 3.088 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.467 -0.232 3.395 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -1.852 0.664 1.939 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -3.411 1.944 3.005 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -4.144 0.556 3.784 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -2.270 0.545 5.473 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -1.598 1.973 4.712 1.00 0.00 H new ATOM 0 HE ARG A 41 -3.687 3.208 5.325 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -3.054 0.089 6.948 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -4.082 0.470 8.334 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -4.990 3.679 7.092 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -5.183 2.519 8.410 1.00 0.00 H new ATOM 537 N ASN A 42 -5.012 -1.528 0.874 1.00 0.00 N ATOM 538 CA ASN A 42 -6.129 -1.199 0.004 1.00 0.00 C ATOM 539 C ASN A 42 -7.373 -1.958 0.467 1.00 0.00 C ATOM 540 O ASN A 42 -7.977 -2.700 -0.305 1.00 0.00 O ATOM 541 CB ASN A 42 -5.838 -1.607 -1.442 1.00 0.00 C ATOM 542 CG ASN A 42 -5.160 -2.977 -1.499 1.00 0.00 C ATOM 543 OD1 ASN A 42 -4.458 -3.280 -0.411 1.00 0.00 O flip ATOM 544 ND2 ASN A 42 -5.267 -3.711 -2.469 1.00 0.00 N flip ATOM 0 H ASN A 42 -4.913 -2.521 1.083 1.00 0.00 H new ATOM 0 HA ASN A 42 -6.287 -0.122 0.051 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -6.768 -1.633 -2.010 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -5.198 -0.861 -1.912 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -5.822 -3.417 -3.273 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -4.801 -4.619 -2.476 1.00 0.00 H new ATOM 550 N PRO A 43 -7.730 -1.740 1.762 1.00 0.00 N ATOM 551 CA PRO A 43 -8.893 -2.395 2.338 1.00 0.00 C ATOM 552 C PRO A 43 -10.188 -1.754 1.836 1.00 0.00 C ATOM 553 O PRO A 43 -11.062 -1.409 2.630 1.00 0.00 O ATOM 554 CB PRO A 43 -8.710 -2.267 3.842 1.00 0.00 C ATOM 555 CG PRO A 43 -7.701 -1.149 4.046 1.00 0.00 C ATOM 556 CD PRO A 43 -7.039 -0.868 2.707 1.00 0.00 C ATOM 0 HA PRO A 43 -8.974 -3.442 2.047 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -9.655 -2.034 4.332 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -8.350 -3.201 4.272 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.195 -0.253 4.423 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.956 -1.438 4.787 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.142 0.180 2.427 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.972 -1.086 2.739 1.00 0.00 H new ATOM 561 N HIS A 44 -10.271 -1.613 0.522 1.00 0.00 N ATOM 562 CA HIS A 44 -11.445 -1.020 -0.095 1.00 0.00 C ATOM 563 C HIS A 44 -12.287 -2.114 -0.754 1.00 0.00 C ATOM 564 O HIS A 44 -12.456 -3.194 -0.192 1.00 0.00 O ATOM 565 CB HIS A 44 -11.044 0.089 -1.071 1.00 0.00 C ATOM 566 CG HIS A 44 -9.645 0.617 -0.859 1.00 0.00 C ATOM 567 ND1 HIS A 44 -8.749 1.143 -1.742 1.00 0.00 N flip ATOM 568 CD2 HIS A 44 -9.031 0.637 0.381 1.00 0.00 C flip ATOM 569 CE1 HIS A 44 -7.646 1.468 -1.078 1.00 0.00 C flip ATOM 570 NE2 HIS A 44 -7.820 1.155 0.238 1.00 0.00 N flip ATOM 0 H HIS A 44 -9.544 -1.899 -0.133 1.00 0.00 H new ATOM 0 HA HIS A 44 -12.062 -0.547 0.669 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -11.128 -0.290 -2.090 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -11.751 0.914 -0.978 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -9.465 0.290 1.307 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -6.758 1.907 -1.509 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -7.137 1.295 0.982 1.00 0.00 H new ATOM 577 N LYS A 45 -12.792 -1.795 -1.937 1.00 0.00 N ATOM 578 CA LYS A 45 -13.612 -2.738 -2.678 1.00 0.00 C ATOM 579 C LYS A 45 -13.319 -4.157 -2.189 1.00 0.00 C ATOM 580 O LYS A 45 -14.089 -4.723 -1.416 1.00 0.00 O ATOM 581 CB LYS A 45 -13.413 -2.552 -4.184 1.00 0.00 C ATOM 582 CG LYS A 45 -13.852 -1.155 -4.627 1.00 0.00 C ATOM 583 CD LYS A 45 -15.329 -1.143 -5.023 1.00 0.00 C ATOM 584 CE LYS A 45 -15.492 -1.242 -6.540 1.00 0.00 C ATOM 585 NZ LYS A 45 -16.883 -1.607 -6.891 1.00 0.00 N ATOM 0 H LYS A 45 -12.649 -0.897 -2.400 1.00 0.00 H new ATOM 0 HA LYS A 45 -14.670 -2.550 -2.494 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -12.364 -2.705 -4.437 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -13.985 -3.306 -4.726 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -13.683 -0.444 -3.819 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -13.243 -0.829 -5.470 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -15.844 -1.975 -4.544 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -15.798 -0.228 -4.663 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -15.232 -0.290 -7.002 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -14.803 -1.987 -6.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -16.975 -1.670 -7.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -17.118 -2.527 -6.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -17.534 -0.881 -6.529 1.00 0.00 H new ATOM 594 N GLY A 46 -12.202 -4.692 -2.662 1.00 0.00 N ATOM 595 CA GLY A 46 -11.798 -6.036 -2.282 1.00 0.00 C ATOM 596 C GLY A 46 -10.277 -6.193 -2.362 1.00 0.00 C ATOM 597 O GLY A 46 -9.772 -7.302 -2.523 1.00 0.00 O ATOM 0 H GLY A 46 -11.565 -4.220 -3.304 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -12.137 -6.249 -1.268 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -12.278 -6.763 -2.937 1.00 0.00 H new ATOM 601 N PRO A 47 -9.573 -5.036 -2.240 1.00 0.00 N ATOM 602 CA PRO A 47 -8.122 -5.034 -2.295 1.00 0.00 C ATOM 603 C PRO A 47 -7.523 -5.575 -0.995 1.00 0.00 C ATOM 604 O PRO A 47 -8.203 -6.259 -0.232 1.00 0.00 O ATOM 605 CB PRO A 47 -7.739 -3.588 -2.567 1.00 0.00 C ATOM 606 CG PRO A 47 -8.957 -2.758 -2.193 1.00 0.00 C ATOM 607 CD PRO A 47 -10.138 -3.703 -2.046 1.00 0.00 C ATOM 0 HA PRO A 47 -7.731 -5.689 -3.074 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -6.871 -3.296 -1.976 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -7.475 -3.444 -3.615 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -8.781 -2.220 -1.262 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -9.160 -2.010 -2.960 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -10.601 -3.608 -1.064 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -10.911 -3.489 -2.785 1.00 0.00 H new ATOM 612 N ALA A 48 -6.255 -5.252 -0.785 1.00 0.00 N ATOM 613 CA ALA A 48 -5.557 -5.697 0.410 1.00 0.00 C ATOM 614 C ALA A 48 -4.250 -6.383 0.005 1.00 0.00 C ATOM 615 O ALA A 48 -4.263 -7.367 -0.732 1.00 0.00 O ATOM 616 CB ALA A 48 -6.471 -6.617 1.222 1.00 0.00 C ATOM 0 H ALA A 48 -5.693 -4.688 -1.422 1.00 0.00 H new ATOM 0 HA ALA A 48 -5.302 -4.848 1.045 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -5.948 -6.951 2.118 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -7.372 -6.074 1.509 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -6.745 -7.482 0.618 1.00 0.00 H new ATOM 622 N THR A 49 -3.153 -5.834 0.504 1.00 0.00 N ATOM 623 CA THR A 49 -1.839 -6.380 0.205 1.00 0.00 C ATOM 624 C THR A 49 -0.974 -6.413 1.467 1.00 0.00 C ATOM 625 O THR A 49 -0.857 -7.452 2.115 1.00 0.00 O ATOM 626 CB THR A 49 -1.230 -5.551 -0.928 1.00 0.00 C ATOM 627 OG1 THR A 49 -1.703 -6.185 -2.114 1.00 0.00 O ATOM 628 CG2 THR A 49 0.290 -5.697 -1.007 1.00 0.00 C ATOM 0 H THR A 49 -3.146 -5.016 1.114 1.00 0.00 H new ATOM 0 HA THR A 49 -1.908 -7.415 -0.130 1.00 0.00 H new ATOM 0 HB THR A 49 -1.487 -4.501 -0.789 1.00 0.00 H new ATOM 0 HG1 THR A 49 -1.754 -5.527 -2.838 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.672 -5.089 -1.827 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.737 -5.364 -0.070 1.00 0.00 H new ATOM 0 HG23 THR A 49 0.547 -6.742 -1.180 1.00 0.00 H new