USER MOD reduce.3.24.130724 H: found=0, std=0, add=436, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 436 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 27 HIS : no HD1:sc= 1.01 K(o=2.3,f=-3.6) USER MOD Set 1.2: A 31 LYS NZ :NH3+ -158:sc= 1.24 (180deg=-0.104) USER MOD Set 2.1: A 16 SER OG : rot 4:sc= 0.438 USER MOD Set 2.2: A 22 ASN : amide:sc= -1.55 K(o=-1.1,f=-2.2!) USER MOD Single : A 1 ARG N :NH3+ 151:sc= -0.394 (180deg=-1.78!) USER MOD Single : A 4 TYR OH : rot 53:sc= 1.3 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 LYS NZ :NH3+ -156:sc= -1.02 (180deg=-1.5) USER MOD Single : A 21 ASN : amide:sc= -0.198 K(o=-0.2,f=-2.5!) USER MOD Single : A 24 THR OG1 : rot 150:sc= 0.0668 USER MOD Single : A 26 ASN : amide:sc= -0.0725 X(o=-0.073,f=-0.15) USER MOD Single : A 32 LYS NZ :NH3+ -170:sc= -1.36 (180deg=-1.6) USER MOD Single : A 35 SER OG : rot 180:sc= 0.0257 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -90:sc= -0.378 USER MOD Single : A 46 TYR OH : rot 165:sc= 0 USER MOD Single : A 49 HIS :FLIP no HD1:sc= -0.614 F(o=-1.2,f=-0.61) USER MOD Single : A 54 THR OG1 : rot 93:sc= 0.513 USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0.115 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 8.798 -13.628 -1.594 1.00 0.00 N ATOM 2 CA ARG A 1 8.266 -12.775 -2.690 1.00 0.00 C ATOM 3 C ARG A 1 7.396 -11.650 -2.139 1.00 0.00 C ATOM 4 O ARG A 1 6.362 -11.310 -2.715 1.00 0.00 O ATOM 5 CB ARG A 1 7.455 -13.655 -3.648 1.00 0.00 C ATOM 6 CG ARG A 1 6.425 -14.530 -2.951 1.00 0.00 C ATOM 7 CD ARG A 1 6.346 -15.911 -3.581 1.00 0.00 C ATOM 8 NE ARG A 1 6.000 -16.942 -2.603 1.00 0.00 N ATOM 9 CZ ARG A 1 6.876 -17.494 -1.768 1.00 0.00 C ATOM 10 NH1 ARG A 1 8.152 -17.126 -1.791 1.00 0.00 N ATOM 11 NH2 ARG A 1 6.477 -18.420 -0.906 1.00 0.00 N ATOM 0 H1 ARG A 1 8.945 -14.595 -1.947 1.00 0.00 H new ATOM 0 H2 ARG A 1 9.703 -13.240 -1.260 1.00 0.00 H new ATOM 0 H3 ARG A 1 8.118 -13.647 -0.807 1.00 0.00 H new ATOM 0 HA ARG A 1 9.099 -12.315 -3.221 1.00 0.00 H new ATOM 0 HB2 ARG A 1 6.947 -13.017 -4.371 1.00 0.00 H new ATOM 0 HB3 ARG A 1 8.139 -14.291 -4.210 1.00 0.00 H new ATOM 0 HG2 ARG A 1 6.682 -14.625 -1.896 1.00 0.00 H new ATOM 0 HG3 ARG A 1 5.447 -14.051 -2.999 1.00 0.00 H new ATOM 0 HD2 ARG A 1 5.602 -15.904 -4.378 1.00 0.00 H new ATOM 0 HD3 ARG A 1 7.304 -16.155 -4.041 1.00 0.00 H new ATOM 0 HE ARG A 1 5.031 -17.256 -2.559 1.00 0.00 H new ATOM 0 HH11 ARG A 1 8.466 -16.416 -2.452 1.00 0.00 H new ATOM 0 HH12 ARG A 1 8.818 -17.554 -1.148 1.00 0.00 H new ATOM 0 HH21 ARG A 1 5.499 -18.708 -0.884 1.00 0.00 H new ATOM 0 HH22 ARG A 1 7.148 -18.844 -0.265 1.00 0.00 H new ATOM 27 N ASP A 2 7.821 -11.073 -1.020 1.00 0.00 N ATOM 28 CA ASP A 2 7.081 -9.984 -0.395 1.00 0.00 C ATOM 29 C ASP A 2 7.073 -8.749 -1.290 1.00 0.00 C ATOM 30 O ASP A 2 7.618 -8.768 -2.394 1.00 0.00 O ATOM 31 CB ASP A 2 7.689 -9.640 0.966 1.00 0.00 C ATOM 32 CG ASP A 2 9.126 -9.172 0.854 1.00 0.00 C ATOM 33 OD1 ASP A 2 9.768 -9.464 -0.176 1.00 0.00 O ATOM 34 OD2 ASP A 2 9.610 -8.513 1.799 1.00 0.00 O ATOM 0 H ASP A 2 8.673 -11.341 -0.528 1.00 0.00 H new ATOM 0 HA ASP A 2 6.052 -10.313 -0.251 1.00 0.00 H new ATOM 0 HB2 ASP A 2 7.092 -8.862 1.441 1.00 0.00 H new ATOM 0 HB3 ASP A 2 7.644 -10.516 1.613 1.00 0.00 H new ATOM 39 N GLY A 3 6.451 -7.677 -0.809 1.00 0.00 N ATOM 40 CA GLY A 3 6.386 -6.451 -1.582 1.00 0.00 C ATOM 41 C GLY A 3 6.888 -5.247 -0.809 1.00 0.00 C ATOM 42 O GLY A 3 6.093 -4.428 -0.337 1.00 0.00 O ATOM 0 H GLY A 3 5.992 -7.636 0.101 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.977 -6.567 -2.491 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.356 -6.275 -1.892 1.00 0.00 H new ATOM 46 N TYR A 4 8.211 -5.153 -0.671 1.00 0.00 N ATOM 47 CA TYR A 4 8.839 -4.055 0.064 1.00 0.00 C ATOM 48 C TYR A 4 9.839 -3.241 -0.774 1.00 0.00 C ATOM 49 O TYR A 4 10.035 -2.058 -0.503 1.00 0.00 O ATOM 50 CB TYR A 4 9.556 -4.585 1.308 1.00 0.00 C ATOM 51 CG TYR A 4 9.365 -3.727 2.544 1.00 0.00 C ATOM 52 CD1 TYR A 4 9.025 -2.381 2.441 1.00 0.00 C ATOM 53 CD2 TYR A 4 9.525 -4.265 3.814 1.00 0.00 C ATOM 54 CE1 TYR A 4 8.853 -1.600 3.568 1.00 0.00 C ATOM 55 CE2 TYR A 4 9.354 -3.490 4.946 1.00 0.00 C ATOM 56 CZ TYR A 4 9.018 -2.159 4.818 1.00 0.00 C ATOM 57 OH TYR A 4 8.847 -1.385 5.942 1.00 0.00 O ATOM 0 H TYR A 4 8.870 -5.827 -1.060 1.00 0.00 H new ATOM 0 HA TYR A 4 8.025 -3.385 0.341 1.00 0.00 H new ATOM 0 HB2 TYR A 4 9.198 -5.593 1.519 1.00 0.00 H new ATOM 0 HB3 TYR A 4 10.622 -4.664 1.094 1.00 0.00 H new ATOM 0 HD1 TYR A 4 8.893 -1.940 1.464 1.00 0.00 H new ATOM 0 HD2 TYR A 4 9.788 -5.307 3.919 1.00 0.00 H new ATOM 0 HE1 TYR A 4 8.591 -0.557 3.470 1.00 0.00 H new ATOM 0 HE2 TYR A 4 9.483 -3.925 5.926 1.00 0.00 H new ATOM 0 HH TYR A 4 7.973 -0.943 5.905 1.00 0.00 H new ATOM 67 N PRO A 5 10.490 -3.833 -1.799 1.00 0.00 N ATOM 68 CA PRO A 5 11.454 -3.109 -2.635 1.00 0.00 C ATOM 69 C PRO A 5 10.950 -1.726 -3.032 1.00 0.00 C ATOM 70 O PRO A 5 11.741 -0.824 -3.305 1.00 0.00 O ATOM 71 CB PRO A 5 11.593 -4.009 -3.859 1.00 0.00 C ATOM 72 CG PRO A 5 11.362 -5.380 -3.329 1.00 0.00 C ATOM 73 CD PRO A 5 10.344 -5.231 -2.228 1.00 0.00 C ATOM 0 HA PRO A 5 12.395 -2.924 -2.118 1.00 0.00 H new ATOM 0 HB2 PRO A 5 10.865 -3.751 -4.628 1.00 0.00 H new ATOM 0 HB3 PRO A 5 12.581 -3.917 -4.311 1.00 0.00 H new ATOM 0 HG2 PRO A 5 10.996 -6.045 -4.112 1.00 0.00 H new ATOM 0 HG3 PRO A 5 12.287 -5.813 -2.949 1.00 0.00 H new ATOM 0 HD2 PRO A 5 9.335 -5.436 -2.586 1.00 0.00 H new ATOM 0 HD3 PRO A 5 10.538 -5.923 -1.408 1.00 0.00 H new ATOM 81 N LEU A 6 9.625 -1.572 -3.054 1.00 0.00 N ATOM 82 CA LEU A 6 8.987 -0.305 -3.403 1.00 0.00 C ATOM 83 C LEU A 6 9.710 0.390 -4.560 1.00 0.00 C ATOM 84 O LEU A 6 10.525 1.289 -4.356 1.00 0.00 O ATOM 85 CB LEU A 6 8.904 0.603 -2.166 1.00 0.00 C ATOM 86 CG LEU A 6 10.238 1.170 -1.659 1.00 0.00 C ATOM 87 CD1 LEU A 6 10.184 2.688 -1.598 1.00 0.00 C ATOM 88 CD2 LEU A 6 10.580 0.593 -0.292 1.00 0.00 C ATOM 0 H LEU A 6 8.968 -2.320 -2.831 1.00 0.00 H new ATOM 0 HA LEU A 6 7.974 -0.515 -3.745 1.00 0.00 H new ATOM 0 HB2 LEU A 6 8.241 1.437 -2.395 1.00 0.00 H new ATOM 0 HB3 LEU A 6 8.440 0.040 -1.356 1.00 0.00 H new ATOM 0 HG LEU A 6 11.022 0.881 -2.360 1.00 0.00 H new ATOM 0 HD11 LEU A 6 11.138 3.072 -1.237 1.00 0.00 H new ATOM 0 HD12 LEU A 6 9.987 3.085 -2.594 1.00 0.00 H new ATOM 0 HD13 LEU A 6 9.388 2.997 -0.920 1.00 0.00 H new ATOM 0 HD21 LEU A 6 11.529 1.007 0.051 1.00 0.00 H new ATOM 0 HD22 LEU A 6 9.794 0.850 0.418 1.00 0.00 H new ATOM 0 HD23 LEU A 6 10.662 -0.491 -0.365 1.00 0.00 H new ATOM 100 N ALA A 7 9.395 -0.050 -5.779 1.00 0.00 N ATOM 101 CA ALA A 7 9.992 0.496 -6.999 1.00 0.00 C ATOM 102 C ALA A 7 10.227 2.000 -6.908 1.00 0.00 C ATOM 103 O ALA A 7 11.345 2.453 -6.660 1.00 0.00 O ATOM 104 CB ALA A 7 9.108 0.160 -8.192 1.00 0.00 C ATOM 0 H ALA A 7 8.719 -0.795 -5.949 1.00 0.00 H new ATOM 0 HA ALA A 7 10.971 0.035 -7.127 1.00 0.00 H new ATOM 0 HB1 ALA A 7 9.553 0.567 -9.100 1.00 0.00 H new ATOM 0 HB2 ALA A 7 9.018 -0.922 -8.285 1.00 0.00 H new ATOM 0 HB3 ALA A 7 8.119 0.595 -8.046 1.00 0.00 H new ATOM 110 N SER A 8 9.170 2.763 -7.116 1.00 0.00 N ATOM 111 CA SER A 8 9.251 4.216 -7.066 1.00 0.00 C ATOM 112 C SER A 8 9.602 4.692 -5.663 1.00 0.00 C ATOM 113 O SER A 8 8.831 4.503 -4.722 1.00 0.00 O ATOM 114 CB SER A 8 7.928 4.838 -7.515 1.00 0.00 C ATOM 115 OG SER A 8 7.853 6.203 -7.144 1.00 0.00 O ATOM 0 H SER A 8 8.239 2.401 -7.322 1.00 0.00 H new ATOM 0 HA SER A 8 10.041 4.535 -7.746 1.00 0.00 H new ATOM 0 HB2 SER A 8 7.828 4.746 -8.597 1.00 0.00 H new ATOM 0 HB3 SER A 8 7.096 4.291 -7.071 1.00 0.00 H new ATOM 0 HG SER A 8 6.998 6.577 -7.444 1.00 0.00 H new ATOM 121 N ASN A 9 10.769 5.312 -5.532 1.00 0.00 N ATOM 122 CA ASN A 9 11.226 5.821 -4.243 1.00 0.00 C ATOM 123 C ASN A 9 10.366 6.997 -3.794 1.00 0.00 C ATOM 124 O ASN A 9 10.834 8.133 -3.716 1.00 0.00 O ATOM 125 CB ASN A 9 12.694 6.248 -4.328 1.00 0.00 C ATOM 126 CG ASN A 9 13.647 5.086 -4.127 1.00 0.00 C ATOM 127 OD1 ASN A 9 14.149 4.864 -3.026 1.00 0.00 O ATOM 128 ND2 ASN A 9 13.901 4.338 -5.195 1.00 0.00 N ATOM 0 H ASN A 9 11.417 5.475 -6.303 1.00 0.00 H new ATOM 0 HA ASN A 9 11.133 5.021 -3.508 1.00 0.00 H new ATOM 0 HB2 ASN A 9 12.881 6.704 -5.300 1.00 0.00 H new ATOM 0 HB3 ASN A 9 12.892 7.011 -3.575 1.00 0.00 H new ATOM 0 HD21 ASN A 9 14.535 3.542 -5.121 1.00 0.00 H new ATOM 0 HD22 ASN A 9 13.462 4.559 -6.089 1.00 0.00 H new ATOM 135 N GLY A 10 9.104 6.712 -3.501 1.00 0.00 N ATOM 136 CA GLY A 10 8.187 7.746 -3.065 1.00 0.00 C ATOM 137 C GLY A 10 6.786 7.211 -2.856 1.00 0.00 C ATOM 138 O GLY A 10 6.082 7.634 -1.941 1.00 0.00 O ATOM 0 H GLY A 10 8.698 5.778 -3.558 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.550 8.184 -2.135 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.163 8.545 -3.806 1.00 0.00 H new ATOM 142 N CYS A 11 6.381 6.275 -3.706 1.00 0.00 N ATOM 143 CA CYS A 11 5.056 5.682 -3.603 1.00 0.00 C ATOM 144 C CYS A 11 4.936 4.432 -4.471 1.00 0.00 C ATOM 145 O CYS A 11 5.411 4.404 -5.606 1.00 0.00 O ATOM 146 CB CYS A 11 3.985 6.690 -4.019 1.00 0.00 C ATOM 147 SG CYS A 11 2.632 6.869 -2.809 1.00 0.00 S ATOM 0 H CYS A 11 6.950 5.912 -4.471 1.00 0.00 H new ATOM 0 HA CYS A 11 4.906 5.398 -2.561 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.454 7.662 -4.172 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.565 6.385 -4.977 1.00 0.00 H new ATOM 152 N LYS A 12 4.273 3.413 -3.939 1.00 0.00 N ATOM 153 CA LYS A 12 4.058 2.171 -4.671 1.00 0.00 C ATOM 154 C LYS A 12 2.613 2.112 -5.147 1.00 0.00 C ATOM 155 O LYS A 12 2.331 2.194 -6.342 1.00 0.00 O ATOM 156 CB LYS A 12 4.369 0.964 -3.784 1.00 0.00 C ATOM 157 CG LYS A 12 5.649 0.241 -4.165 1.00 0.00 C ATOM 158 CD LYS A 12 5.606 -1.220 -3.750 1.00 0.00 C ATOM 159 CE LYS A 12 6.203 -2.122 -4.818 1.00 0.00 C ATOM 160 NZ LYS A 12 5.694 -3.517 -4.716 1.00 0.00 N ATOM 0 H LYS A 12 3.874 3.422 -3.000 1.00 0.00 H new ATOM 0 HA LYS A 12 4.727 2.144 -5.531 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.443 1.295 -2.748 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.537 0.262 -3.835 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.801 0.310 -5.242 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.500 0.730 -3.691 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.153 -1.350 -2.816 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.574 -1.515 -3.559 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.968 -1.721 -5.804 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.289 -2.124 -4.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.378 -4.169 -5.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.564 -3.767 -3.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.783 -3.591 -5.212 1.00 0.00 H new ATOM 174 N PHE A 13 1.703 1.997 -4.188 1.00 0.00 N ATOM 175 CA PHE A 13 0.277 1.958 -4.476 1.00 0.00 C ATOM 176 C PHE A 13 -0.392 3.183 -3.857 1.00 0.00 C ATOM 177 O PHE A 13 0.271 4.188 -3.599 1.00 0.00 O ATOM 178 CB PHE A 13 -0.350 0.671 -3.927 1.00 0.00 C ATOM 179 CG PHE A 13 0.514 -0.546 -4.100 1.00 0.00 C ATOM 180 CD1 PHE A 13 0.653 -1.142 -5.344 1.00 0.00 C ATOM 181 CD2 PHE A 13 1.184 -1.095 -3.019 1.00 0.00 C ATOM 182 CE1 PHE A 13 1.445 -2.262 -5.506 1.00 0.00 C ATOM 183 CE2 PHE A 13 1.977 -2.216 -3.175 1.00 0.00 C ATOM 184 CZ PHE A 13 2.108 -2.801 -4.420 1.00 0.00 C ATOM 0 H PHE A 13 1.931 1.929 -3.196 1.00 0.00 H new ATOM 0 HA PHE A 13 0.128 1.970 -5.556 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -0.564 0.806 -2.867 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -1.304 0.501 -4.426 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.136 -0.726 -6.196 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.086 -0.642 -2.044 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.546 -2.716 -6.481 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.494 -2.635 -2.324 1.00 0.00 H new ATOM 0 HZ PHE A 13 2.727 -3.677 -4.544 1.00 0.00 H new ATOM 194 N GLY A 14 -1.694 3.104 -3.609 1.00 0.00 N ATOM 195 CA GLY A 14 -2.388 4.229 -3.010 1.00 0.00 C ATOM 196 C GLY A 14 -1.896 4.519 -1.605 1.00 0.00 C ATOM 197 O GLY A 14 -0.719 4.320 -1.303 1.00 0.00 O ATOM 0 H GLY A 14 -2.277 2.291 -3.809 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.249 5.113 -3.632 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.458 4.022 -2.984 1.00 0.00 H new ATOM 201 N CYS A 15 -2.797 4.981 -0.742 1.00 0.00 N ATOM 202 CA CYS A 15 -2.453 5.289 0.647 1.00 0.00 C ATOM 203 C CYS A 15 -1.681 6.604 0.769 1.00 0.00 C ATOM 204 O CYS A 15 -1.213 6.955 1.852 1.00 0.00 O ATOM 205 CB CYS A 15 -1.632 4.151 1.258 1.00 0.00 C ATOM 206 SG CYS A 15 -1.607 4.142 3.080 1.00 0.00 S ATOM 0 H CYS A 15 -3.774 5.151 -0.979 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.390 5.399 1.193 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.032 3.200 0.907 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.608 4.220 0.892 1.00 0.00 H new ATOM 211 N SER A 16 -1.553 7.332 -0.336 1.00 0.00 N ATOM 212 CA SER A 16 -0.843 8.608 -0.328 1.00 0.00 C ATOM 213 C SER A 16 -1.598 9.637 0.509 1.00 0.00 C ATOM 214 O SER A 16 -2.674 10.095 0.122 1.00 0.00 O ATOM 215 CB SER A 16 -0.667 9.126 -1.756 1.00 0.00 C ATOM 216 OG SER A 16 -1.893 9.610 -2.277 1.00 0.00 O ATOM 0 H SER A 16 -1.929 7.062 -1.245 1.00 0.00 H new ATOM 0 HA SER A 16 0.140 8.450 0.116 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.077 9.923 -1.768 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.288 8.326 -2.392 1.00 0.00 H new ATOM 0 HG SER A 16 -2.583 9.569 -1.582 1.00 0.00 H new ATOM 222 N GLY A 17 -1.034 9.993 1.660 1.00 0.00 N ATOM 223 CA GLY A 17 -1.671 10.963 2.536 1.00 0.00 C ATOM 224 C GLY A 17 -2.115 12.214 1.803 1.00 0.00 C ATOM 225 O GLY A 17 -3.168 12.776 2.105 1.00 0.00 O ATOM 0 H GLY A 17 -0.146 9.627 2.003 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.535 10.502 3.014 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.977 11.239 3.330 1.00 0.00 H new ATOM 229 N LEU A 18 -1.313 12.648 0.837 1.00 0.00 N ATOM 230 CA LEU A 18 -1.634 13.838 0.058 1.00 0.00 C ATOM 231 C LEU A 18 -2.810 13.569 -0.876 1.00 0.00 C ATOM 232 O LEU A 18 -2.661 13.570 -2.099 1.00 0.00 O ATOM 233 CB LEU A 18 -0.414 14.289 -0.748 1.00 0.00 C ATOM 234 CG LEU A 18 0.911 14.274 0.021 1.00 0.00 C ATOM 235 CD1 LEU A 18 1.830 13.187 -0.515 1.00 0.00 C ATOM 236 CD2 LEU A 18 1.591 15.634 -0.056 1.00 0.00 C ATOM 0 H LEU A 18 -0.438 12.195 0.575 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.915 14.634 0.748 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.317 13.645 -1.622 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.593 15.300 -1.115 1.00 0.00 H new ATOM 0 HG LEU A 18 0.696 14.056 1.067 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.766 13.193 0.044 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.348 12.216 -0.405 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.036 13.372 -1.569 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.530 15.603 0.496 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.791 15.882 -1.098 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.939 16.392 0.379 1.00 0.00 H new ATOM 248 N GLY A 19 -3.978 13.333 -0.290 1.00 0.00 N ATOM 249 CA GLY A 19 -5.164 13.060 -1.080 1.00 0.00 C ATOM 250 C GLY A 19 -5.670 11.644 -0.887 1.00 0.00 C ATOM 251 O GLY A 19 -4.978 10.680 -1.212 1.00 0.00 O ATOM 0 H GLY A 19 -4.125 13.326 0.719 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.950 13.765 -0.807 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.941 13.223 -2.134 1.00 0.00 H new ATOM 255 N GLU A 20 -6.880 11.518 -0.354 1.00 0.00 N ATOM 256 CA GLU A 20 -7.479 10.208 -0.115 1.00 0.00 C ATOM 257 C GLU A 20 -8.026 9.601 -1.408 1.00 0.00 C ATOM 258 O GLU A 20 -8.505 8.467 -1.412 1.00 0.00 O ATOM 259 CB GLU A 20 -8.597 10.320 0.924 1.00 0.00 C ATOM 260 CG GLU A 20 -8.214 9.776 2.290 1.00 0.00 C ATOM 261 CD GLU A 20 -9.308 8.929 2.909 1.00 0.00 C ATOM 262 OE1 GLU A 20 -10.056 8.277 2.150 1.00 0.00 O ATOM 263 OE2 GLU A 20 -9.417 8.916 4.153 1.00 0.00 O ATOM 0 H GLU A 20 -7.466 12.306 -0.079 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.699 9.548 0.265 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.883 11.367 1.026 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.474 9.784 0.561 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.306 9.179 2.198 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -7.983 10.607 2.956 1.00 0.00 H new ATOM 270 N ASN A 21 -7.955 10.356 -2.500 1.00 0.00 N ATOM 271 CA ASN A 21 -8.447 9.882 -3.788 1.00 0.00 C ATOM 272 C ASN A 21 -7.464 8.905 -4.427 1.00 0.00 C ATOM 273 O ASN A 21 -6.931 9.161 -5.508 1.00 0.00 O ATOM 274 CB ASN A 21 -8.698 11.063 -4.728 1.00 0.00 C ATOM 275 CG ASN A 21 -9.852 10.813 -5.678 1.00 0.00 C ATOM 276 OD1 ASN A 21 -10.597 9.844 -5.526 1.00 0.00 O ATOM 277 ND2 ASN A 21 -10.008 11.687 -6.665 1.00 0.00 N ATOM 0 H ASN A 21 -7.562 11.297 -2.518 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.387 9.357 -3.616 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -8.904 11.956 -4.138 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.794 11.263 -5.304 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -10.768 11.570 -7.335 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -9.367 12.476 -6.754 1.00 0.00 H new ATOM 284 N ASN A 22 -7.228 7.781 -3.756 1.00 0.00 N ATOM 285 CA ASN A 22 -6.311 6.766 -4.266 1.00 0.00 C ATOM 286 C ASN A 22 -6.419 5.469 -3.465 1.00 0.00 C ATOM 287 O ASN A 22 -5.428 4.977 -2.928 1.00 0.00 O ATOM 288 CB ASN A 22 -4.866 7.278 -4.236 1.00 0.00 C ATOM 289 CG ASN A 22 -4.576 8.143 -3.024 1.00 0.00 C ATOM 290 OD1 ASN A 22 -4.255 9.325 -3.154 1.00 0.00 O ATOM 291 ND2 ASN A 22 -4.686 7.557 -1.837 1.00 0.00 N ATOM 0 H ASN A 22 -7.658 7.550 -2.860 1.00 0.00 H new ATOM 0 HA ASN A 22 -6.593 6.557 -5.298 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -4.184 6.428 -4.242 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -4.669 7.851 -5.142 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.502 8.089 -0.987 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.955 6.575 -1.776 1.00 0.00 H new ATOM 298 N PRO A 23 -7.630 4.889 -3.379 1.00 0.00 N ATOM 299 CA PRO A 23 -7.861 3.645 -2.650 1.00 0.00 C ATOM 300 C PRO A 23 -7.611 2.413 -3.518 1.00 0.00 C ATOM 301 O PRO A 23 -8.371 1.446 -3.474 1.00 0.00 O ATOM 302 CB PRO A 23 -9.337 3.751 -2.290 1.00 0.00 C ATOM 303 CG PRO A 23 -9.947 4.482 -3.440 1.00 0.00 C ATOM 304 CD PRO A 23 -8.876 5.398 -3.987 1.00 0.00 C ATOM 0 HA PRO A 23 -7.195 3.527 -1.795 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -9.787 2.766 -2.161 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -9.480 4.292 -1.354 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -10.288 3.785 -4.205 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -10.818 5.053 -3.118 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -8.834 5.359 -5.076 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -9.060 6.437 -3.712 1.00 0.00 H new ATOM 312 N THR A 24 -6.547 2.461 -4.314 1.00 0.00 N ATOM 313 CA THR A 24 -6.202 1.358 -5.204 1.00 0.00 C ATOM 314 C THR A 24 -5.458 0.249 -4.465 1.00 0.00 C ATOM 315 O THR A 24 -5.669 -0.932 -4.735 1.00 0.00 O ATOM 316 CB THR A 24 -5.352 1.869 -6.370 1.00 0.00 C ATOM 317 OG1 THR A 24 -4.709 3.084 -6.027 1.00 0.00 O ATOM 318 CG2 THR A 24 -6.151 2.111 -7.632 1.00 0.00 C ATOM 0 H THR A 24 -5.907 3.254 -4.361 1.00 0.00 H new ATOM 0 HA THR A 24 -7.132 0.939 -5.588 1.00 0.00 H new ATOM 0 HB THR A 24 -4.626 1.080 -6.566 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.860 3.153 -6.511 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.488 2.472 -8.419 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.619 1.180 -7.951 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.922 2.856 -7.437 1.00 0.00 H new ATOM 326 N CYS A 25 -4.578 0.631 -3.541 1.00 0.00 N ATOM 327 CA CYS A 25 -3.796 -0.343 -2.779 1.00 0.00 C ATOM 328 C CYS A 25 -4.665 -1.498 -2.285 1.00 0.00 C ATOM 329 O CYS A 25 -4.241 -2.652 -2.297 1.00 0.00 O ATOM 330 CB CYS A 25 -3.106 0.332 -1.591 1.00 0.00 C ATOM 331 SG CYS A 25 -2.082 -0.798 -0.591 1.00 0.00 S ATOM 0 H CYS A 25 -4.388 1.604 -3.302 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.039 -0.749 -3.450 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.479 1.143 -1.961 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.865 0.782 -0.950 1.00 0.00 H new ATOM 336 N ASN A 26 -5.879 -1.181 -1.852 1.00 0.00 N ATOM 337 CA ASN A 26 -6.801 -2.198 -1.357 1.00 0.00 C ATOM 338 C ASN A 26 -7.088 -3.241 -2.433 1.00 0.00 C ATOM 339 O ASN A 26 -6.753 -4.416 -2.280 1.00 0.00 O ATOM 340 CB ASN A 26 -8.107 -1.552 -0.894 1.00 0.00 C ATOM 341 CG ASN A 26 -7.879 -0.451 0.123 1.00 0.00 C ATOM 342 OD1 ASN A 26 -7.089 -0.605 1.055 1.00 0.00 O ATOM 343 ND2 ASN A 26 -8.572 0.669 -0.051 1.00 0.00 N ATOM 0 H ASN A 26 -6.248 -0.230 -1.833 1.00 0.00 H new ATOM 0 HA ASN A 26 -6.332 -2.696 -0.509 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.632 -1.143 -1.757 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -8.753 -2.315 -0.460 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.460 1.445 0.602 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -9.216 0.753 -0.838 1.00 0.00 H new ATOM 350 N HIS A 27 -7.708 -2.801 -3.523 1.00 0.00 N ATOM 351 CA HIS A 27 -8.041 -3.695 -4.625 1.00 0.00 C ATOM 352 C HIS A 27 -6.780 -4.231 -5.297 1.00 0.00 C ATOM 353 O HIS A 27 -6.654 -5.433 -5.533 1.00 0.00 O ATOM 354 CB HIS A 27 -8.913 -2.968 -5.652 1.00 0.00 C ATOM 355 CG HIS A 27 -10.110 -3.756 -6.082 1.00 0.00 C ATOM 356 ND1 HIS A 27 -10.025 -4.885 -6.868 1.00 0.00 N ATOM 357 CD2 HIS A 27 -11.428 -3.575 -5.829 1.00 0.00 C ATOM 358 CE1 HIS A 27 -11.238 -5.364 -7.082 1.00 0.00 C ATOM 359 NE2 HIS A 27 -12.107 -4.588 -6.462 1.00 0.00 N ATOM 0 H HIS A 27 -7.990 -1.831 -3.666 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.597 -4.540 -4.218 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -9.245 -2.020 -5.229 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -8.309 -2.732 -6.528 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -11.864 -2.782 -5.239 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -11.477 -6.241 -7.665 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -13.119 -4.719 -6.454 1.00 0.00 H new ATOM 368 N VAL A 28 -5.847 -3.332 -5.602 1.00 0.00 N ATOM 369 CA VAL A 28 -4.594 -3.710 -6.252 1.00 0.00 C ATOM 370 C VAL A 28 -3.916 -4.871 -5.526 1.00 0.00 C ATOM 371 O VAL A 28 -3.530 -5.860 -6.148 1.00 0.00 O ATOM 372 CB VAL A 28 -3.619 -2.511 -6.329 1.00 0.00 C ATOM 373 CG1 VAL A 28 -2.266 -2.945 -6.876 1.00 0.00 C ATOM 374 CG2 VAL A 28 -4.209 -1.403 -7.187 1.00 0.00 C ATOM 0 H VAL A 28 -5.935 -2.334 -5.409 1.00 0.00 H new ATOM 0 HA VAL A 28 -4.846 -4.028 -7.264 1.00 0.00 H new ATOM 0 HB VAL A 28 -3.469 -2.128 -5.319 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.598 -2.084 -6.920 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -1.836 -3.704 -6.223 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.393 -3.357 -7.877 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -3.511 -0.567 -7.231 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.389 -1.779 -8.194 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -5.150 -1.068 -6.751 1.00 0.00 H new ATOM 384 N CYS A 29 -3.771 -4.743 -4.211 1.00 0.00 N ATOM 385 CA CYS A 29 -3.136 -5.785 -3.410 1.00 0.00 C ATOM 386 C CYS A 29 -3.876 -7.111 -3.551 1.00 0.00 C ATOM 387 O CYS A 29 -3.263 -8.155 -3.771 1.00 0.00 O ATOM 388 CB CYS A 29 -3.085 -5.369 -1.939 1.00 0.00 C ATOM 389 SG CYS A 29 -1.599 -4.417 -1.487 1.00 0.00 S ATOM 0 H CYS A 29 -4.083 -3.931 -3.678 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.119 -5.918 -3.778 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.969 -4.773 -1.710 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.134 -6.263 -1.318 1.00 0.00 H new ATOM 394 N GLU A 30 -5.199 -7.063 -3.418 1.00 0.00 N ATOM 395 CA GLU A 30 -6.023 -8.264 -3.525 1.00 0.00 C ATOM 396 C GLU A 30 -6.241 -8.680 -4.982 1.00 0.00 C ATOM 397 O GLU A 30 -6.930 -9.663 -5.251 1.00 0.00 O ATOM 398 CB GLU A 30 -7.374 -8.039 -2.844 1.00 0.00 C ATOM 399 CG GLU A 30 -8.195 -6.927 -3.477 1.00 0.00 C ATOM 400 CD GLU A 30 -9.408 -6.555 -2.647 1.00 0.00 C ATOM 401 OE1 GLU A 30 -9.400 -6.824 -1.428 1.00 0.00 O ATOM 402 OE2 GLU A 30 -10.367 -5.995 -3.218 1.00 0.00 O ATOM 0 H GLU A 30 -5.723 -6.207 -3.236 1.00 0.00 H new ATOM 0 HA GLU A 30 -5.489 -9.071 -3.024 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -7.947 -8.966 -2.876 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.207 -7.803 -1.793 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -7.566 -6.047 -3.610 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -8.520 -7.240 -4.469 1.00 0.00 H new ATOM 409 N LYS A 31 -5.661 -7.933 -5.920 1.00 0.00 N ATOM 410 CA LYS A 31 -5.814 -8.247 -7.337 1.00 0.00 C ATOM 411 C LYS A 31 -4.607 -9.016 -7.870 1.00 0.00 C ATOM 412 O LYS A 31 -4.674 -10.226 -8.080 1.00 0.00 O ATOM 413 CB LYS A 31 -6.017 -6.965 -8.151 1.00 0.00 C ATOM 414 CG LYS A 31 -7.324 -6.940 -8.925 1.00 0.00 C ATOM 415 CD LYS A 31 -7.223 -6.059 -10.161 1.00 0.00 C ATOM 416 CE LYS A 31 -7.459 -4.596 -9.823 1.00 0.00 C ATOM 417 NZ LYS A 31 -8.894 -4.314 -9.544 1.00 0.00 N ATOM 0 H LYS A 31 -5.086 -7.113 -5.726 1.00 0.00 H new ATOM 0 HA LYS A 31 -6.695 -8.880 -7.442 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -5.986 -6.108 -7.478 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -5.188 -6.852 -8.850 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -7.592 -7.954 -9.221 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.123 -6.574 -8.280 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -6.238 -6.175 -10.612 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -7.953 -6.385 -10.902 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -6.860 -4.323 -8.954 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -7.121 -3.973 -10.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -9.083 -3.301 -9.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -9.489 -4.871 -10.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -9.114 -4.573 -8.561 1.00 0.00 H new ATOM 431 N LYS A 32 -3.508 -8.302 -8.095 1.00 0.00 N ATOM 432 CA LYS A 32 -2.291 -8.916 -8.615 1.00 0.00 C ATOM 433 C LYS A 32 -1.601 -9.760 -7.554 1.00 0.00 C ATOM 434 O LYS A 32 -0.948 -10.756 -7.868 1.00 0.00 O ATOM 435 CB LYS A 32 -1.336 -7.842 -9.133 1.00 0.00 C ATOM 436 CG LYS A 32 -1.104 -6.718 -8.138 1.00 0.00 C ATOM 437 CD LYS A 32 0.098 -5.872 -8.522 1.00 0.00 C ATOM 438 CE LYS A 32 -0.296 -4.726 -9.440 1.00 0.00 C ATOM 439 NZ LYS A 32 -1.215 -5.171 -10.524 1.00 0.00 N ATOM 0 H LYS A 32 -3.435 -7.299 -7.926 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.573 -9.572 -9.439 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.380 -8.303 -9.380 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.736 -7.424 -10.057 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.992 -6.088 -8.086 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.952 -7.137 -7.143 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.566 -5.474 -7.622 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.841 -6.497 -9.017 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.778 -3.942 -8.855 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.600 -4.290 -9.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.325 -4.407 -11.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.820 -6.012 -10.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.143 -5.405 -10.118 1.00 0.00 H new ATOM 453 N ALA A 33 -1.762 -9.372 -6.299 1.00 0.00 N ATOM 454 CA ALA A 33 -1.169 -10.112 -5.196 1.00 0.00 C ATOM 455 C ALA A 33 -2.203 -11.050 -4.586 1.00 0.00 C ATOM 456 O ALA A 33 -1.879 -11.901 -3.758 1.00 0.00 O ATOM 457 CB ALA A 33 -0.620 -9.158 -4.146 1.00 0.00 C ATOM 0 H ALA A 33 -2.297 -8.550 -6.019 1.00 0.00 H new ATOM 0 HA ALA A 33 -0.339 -10.707 -5.576 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -0.181 -9.730 -3.329 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.143 -8.522 -4.595 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.429 -8.537 -3.760 1.00 0.00 H new ATOM 463 N GLY A 34 -3.453 -10.888 -5.020 1.00 0.00 N ATOM 464 CA GLY A 34 -4.534 -11.721 -4.536 1.00 0.00 C ATOM 465 C GLY A 34 -4.534 -11.884 -3.026 1.00 0.00 C ATOM 466 O GLY A 34 -5.034 -12.881 -2.505 1.00 0.00 O ATOM 0 H GLY A 34 -3.734 -10.186 -5.705 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.485 -11.289 -4.848 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -4.463 -12.704 -5.001 1.00 0.00 H new ATOM 470 N SER A 35 -3.971 -10.906 -2.323 1.00 0.00 N ATOM 471 CA SER A 35 -3.909 -10.952 -0.866 1.00 0.00 C ATOM 472 C SER A 35 -4.294 -9.606 -0.260 1.00 0.00 C ATOM 473 O SER A 35 -4.684 -8.681 -0.971 1.00 0.00 O ATOM 474 CB SER A 35 -2.505 -11.348 -0.408 1.00 0.00 C ATOM 475 OG SER A 35 -2.429 -11.417 1.005 1.00 0.00 O ATOM 0 H SER A 35 -3.552 -10.074 -2.738 1.00 0.00 H new ATOM 0 HA SER A 35 -4.622 -11.701 -0.521 1.00 0.00 H new ATOM 0 HB2 SER A 35 -2.238 -12.314 -0.837 1.00 0.00 H new ATOM 0 HB3 SER A 35 -1.780 -10.623 -0.779 1.00 0.00 H new ATOM 0 HG SER A 35 -1.522 -11.674 1.272 1.00 0.00 H new ATOM 481 N ASP A 36 -4.177 -9.505 1.061 1.00 0.00 N ATOM 482 CA ASP A 36 -4.507 -8.273 1.767 1.00 0.00 C ATOM 483 C ASP A 36 -3.445 -7.948 2.813 1.00 0.00 C ATOM 484 O ASP A 36 -3.739 -7.338 3.841 1.00 0.00 O ATOM 485 CB ASP A 36 -5.878 -8.394 2.435 1.00 0.00 C ATOM 486 CG ASP A 36 -5.924 -9.503 3.468 1.00 0.00 C ATOM 487 OD1 ASP A 36 -5.838 -10.686 3.074 1.00 0.00 O ATOM 488 OD2 ASP A 36 -6.046 -9.190 4.671 1.00 0.00 O ATOM 0 H ASP A 36 -3.856 -10.263 1.664 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.537 -7.462 1.039 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -6.131 -7.447 2.912 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.635 -8.580 1.673 1.00 0.00 H new ATOM 493 N TYR A 37 -2.211 -8.360 2.543 1.00 0.00 N ATOM 494 CA TYR A 37 -1.105 -8.114 3.460 1.00 0.00 C ATOM 495 C TYR A 37 -0.294 -6.899 3.023 1.00 0.00 C ATOM 496 O TYR A 37 0.397 -6.935 2.004 1.00 0.00 O ATOM 497 CB TYR A 37 -0.202 -9.347 3.544 1.00 0.00 C ATOM 498 CG TYR A 37 -0.187 -9.994 4.911 1.00 0.00 C ATOM 499 CD1 TYR A 37 0.511 -9.419 5.964 1.00 0.00 C ATOM 500 CD2 TYR A 37 -0.872 -11.180 5.145 1.00 0.00 C ATOM 501 CE1 TYR A 37 0.527 -10.008 7.214 1.00 0.00 C ATOM 502 CE2 TYR A 37 -0.862 -11.774 6.393 1.00 0.00 C ATOM 503 CZ TYR A 37 -0.161 -11.184 7.424 1.00 0.00 C ATOM 504 OH TYR A 37 -0.148 -11.773 8.668 1.00 0.00 O ATOM 0 H TYR A 37 -1.952 -8.866 1.696 1.00 0.00 H new ATOM 0 HA TYR A 37 -1.521 -7.911 4.447 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -0.532 -10.080 2.808 1.00 0.00 H new ATOM 0 HB3 TYR A 37 0.815 -9.061 3.275 1.00 0.00 H new ATOM 0 HD1 TYR A 37 1.050 -8.497 5.804 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -1.421 -11.645 4.339 1.00 0.00 H new ATOM 0 HE1 TYR A 37 1.076 -9.549 8.023 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -1.400 -12.695 6.560 1.00 0.00 H new ATOM 0 HH TYR A 37 -0.682 -12.594 8.647 1.00 0.00 H new ATOM 514 N GLY A 38 -0.387 -5.824 3.802 1.00 0.00 N ATOM 515 CA GLY A 38 0.341 -4.609 3.483 1.00 0.00 C ATOM 516 C GLY A 38 0.684 -3.797 4.718 1.00 0.00 C ATOM 517 O GLY A 38 0.431 -4.227 5.842 1.00 0.00 O ATOM 0 H GLY A 38 -0.954 -5.773 4.648 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.259 -4.867 2.955 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -0.256 -3.999 2.805 1.00 0.00 H new ATOM 521 N TYR A 39 1.263 -2.619 4.506 1.00 0.00 N ATOM 522 CA TYR A 39 1.645 -1.742 5.609 1.00 0.00 C ATOM 523 C TYR A 39 1.678 -0.285 5.148 1.00 0.00 C ATOM 524 O TYR A 39 2.236 0.033 4.098 1.00 0.00 O ATOM 525 CB TYR A 39 3.005 -2.179 6.185 1.00 0.00 C ATOM 526 CG TYR A 39 4.034 -1.073 6.307 1.00 0.00 C ATOM 527 CD1 TYR A 39 3.911 -0.087 7.277 1.00 0.00 C ATOM 528 CD2 TYR A 39 5.127 -1.017 5.450 1.00 0.00 C ATOM 529 CE1 TYR A 39 4.848 0.922 7.391 1.00 0.00 C ATOM 530 CE2 TYR A 39 6.067 -0.010 5.555 1.00 0.00 C ATOM 531 CZ TYR A 39 5.924 0.956 6.528 1.00 0.00 C ATOM 532 OH TYR A 39 6.857 1.962 6.637 1.00 0.00 O ATOM 0 H TYR A 39 1.478 -2.249 3.580 1.00 0.00 H new ATOM 0 HA TYR A 39 0.900 -1.822 6.401 1.00 0.00 H new ATOM 0 HB2 TYR A 39 2.842 -2.614 7.171 1.00 0.00 H new ATOM 0 HB3 TYR A 39 3.414 -2.967 5.553 1.00 0.00 H new ATOM 0 HD1 TYR A 39 3.069 -0.109 7.953 1.00 0.00 H new ATOM 0 HD2 TYR A 39 5.243 -1.774 4.689 1.00 0.00 H new ATOM 0 HE1 TYR A 39 4.739 1.680 8.152 1.00 0.00 H new ATOM 0 HE2 TYR A 39 6.909 0.020 4.879 1.00 0.00 H new ATOM 0 HH TYR A 39 7.551 1.840 5.956 1.00 0.00 H new ATOM 542 N CYS A 40 1.070 0.597 5.933 1.00 0.00 N ATOM 543 CA CYS A 40 1.027 2.015 5.594 1.00 0.00 C ATOM 544 C CYS A 40 1.603 2.873 6.716 1.00 0.00 C ATOM 545 O CYS A 40 1.253 2.707 7.885 1.00 0.00 O ATOM 546 CB CYS A 40 -0.411 2.445 5.299 1.00 0.00 C ATOM 547 SG CYS A 40 -0.884 2.302 3.545 1.00 0.00 S ATOM 0 H CYS A 40 0.601 0.356 6.806 1.00 0.00 H new ATOM 0 HA CYS A 40 1.639 2.163 4.704 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.090 1.839 5.898 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.542 3.479 5.617 1.00 0.00 H new ATOM 552 N TYR A 41 2.477 3.802 6.345 1.00 0.00 N ATOM 553 CA TYR A 41 3.096 4.707 7.307 1.00 0.00 C ATOM 554 C TYR A 41 2.980 6.145 6.816 1.00 0.00 C ATOM 555 O TYR A 41 2.184 6.929 7.333 1.00 0.00 O ATOM 556 CB TYR A 41 4.569 4.341 7.519 1.00 0.00 C ATOM 557 CG TYR A 41 4.993 4.350 8.970 1.00 0.00 C ATOM 558 CD1 TYR A 41 4.221 3.729 9.945 1.00 0.00 C ATOM 559 CD2 TYR A 41 6.166 4.981 9.366 1.00 0.00 C ATOM 560 CE1 TYR A 41 4.607 3.737 11.272 1.00 0.00 C ATOM 561 CE2 TYR A 41 6.559 4.993 10.691 1.00 0.00 C ATOM 562 CZ TYR A 41 5.776 4.371 11.639 1.00 0.00 C ATOM 563 OH TYR A 41 6.163 4.381 12.960 1.00 0.00 O ATOM 0 H TYR A 41 2.774 3.949 5.380 1.00 0.00 H new ATOM 0 HA TYR A 41 2.575 4.612 8.260 1.00 0.00 H new ATOM 0 HB2 TYR A 41 4.752 3.351 7.102 1.00 0.00 H new ATOM 0 HB3 TYR A 41 5.192 5.041 6.963 1.00 0.00 H new ATOM 0 HD1 TYR A 41 3.305 3.232 9.661 1.00 0.00 H new ATOM 0 HD2 TYR A 41 6.781 5.471 8.626 1.00 0.00 H new ATOM 0 HE1 TYR A 41 3.997 3.249 12.018 1.00 0.00 H new ATOM 0 HE2 TYR A 41 7.474 5.487 10.982 1.00 0.00 H new ATOM 0 HH TYR A 41 7.009 4.868 13.049 1.00 0.00 H new ATOM 573 N ALA A 42 3.766 6.474 5.797 1.00 0.00 N ATOM 574 CA ALA A 42 3.744 7.803 5.211 1.00 0.00 C ATOM 575 C ALA A 42 2.842 7.809 3.976 1.00 0.00 C ATOM 576 O ALA A 42 1.835 7.103 3.938 1.00 0.00 O ATOM 577 CB ALA A 42 5.160 8.245 4.867 1.00 0.00 C ATOM 0 H ALA A 42 4.428 5.833 5.360 1.00 0.00 H new ATOM 0 HA ALA A 42 3.338 8.513 5.932 1.00 0.00 H new ATOM 0 HB1 ALA A 42 5.133 9.242 4.428 1.00 0.00 H new ATOM 0 HB2 ALA A 42 5.766 8.263 5.773 1.00 0.00 H new ATOM 0 HB3 ALA A 42 5.596 7.546 4.153 1.00 0.00 H new ATOM 583 N TRP A 43 3.203 8.593 2.964 1.00 0.00 N ATOM 584 CA TRP A 43 2.413 8.657 1.742 1.00 0.00 C ATOM 585 C TRP A 43 2.792 7.518 0.802 1.00 0.00 C ATOM 586 O TRP A 43 3.512 7.718 -0.174 1.00 0.00 O ATOM 587 CB TRP A 43 2.604 10.004 1.042 1.00 0.00 C ATOM 588 CG TRP A 43 2.680 11.164 1.987 1.00 0.00 C ATOM 589 CD1 TRP A 43 1.824 11.440 3.014 1.00 0.00 C ATOM 590 CD2 TRP A 43 3.663 12.205 1.994 1.00 0.00 C ATOM 591 NE1 TRP A 43 2.215 12.588 3.658 1.00 0.00 N ATOM 592 CE2 TRP A 43 3.342 13.077 3.050 1.00 0.00 C ATOM 593 CE3 TRP A 43 4.786 12.483 1.208 1.00 0.00 C ATOM 594 CZ2 TRP A 43 4.101 14.206 3.341 1.00 0.00 C ATOM 595 CZ3 TRP A 43 5.539 13.605 1.498 1.00 0.00 C ATOM 596 CH2 TRP A 43 5.195 14.455 2.557 1.00 0.00 C ATOM 0 H TRP A 43 4.031 9.188 2.967 1.00 0.00 H new ATOM 0 HA TRP A 43 1.362 8.554 2.012 1.00 0.00 H new ATOM 0 HB2 TRP A 43 3.517 9.969 0.448 1.00 0.00 H new ATOM 0 HB3 TRP A 43 1.778 10.164 0.348 1.00 0.00 H new ATOM 0 HD1 TRP A 43 0.965 10.843 3.281 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.743 13.009 4.459 1.00 0.00 H new ATOM 0 HE3 TRP A 43 5.060 11.833 0.390 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.836 14.863 4.157 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 6.408 13.830 0.898 1.00 0.00 H new ATOM 0 HH2 TRP A 43 5.805 15.323 2.759 1.00 0.00 H new ATOM 607 N THR A 44 2.304 6.319 1.112 1.00 0.00 N ATOM 608 CA THR A 44 2.588 5.139 0.301 1.00 0.00 C ATOM 609 C THR A 44 1.898 3.911 0.886 1.00 0.00 C ATOM 610 O THR A 44 1.321 3.972 1.972 1.00 0.00 O ATOM 611 CB THR A 44 4.097 4.903 0.212 1.00 0.00 C ATOM 612 OG1 THR A 44 4.378 3.685 -0.458 1.00 0.00 O ATOM 613 CG2 THR A 44 4.779 4.856 1.564 1.00 0.00 C ATOM 0 H THR A 44 1.709 6.140 1.921 1.00 0.00 H new ATOM 0 HA THR A 44 2.201 5.311 -0.703 1.00 0.00 H new ATOM 0 HB THR A 44 4.489 5.756 -0.342 1.00 0.00 H new ATOM 0 HG1 THR A 44 4.422 2.955 0.195 1.00 0.00 H new ATOM 0 HG21 THR A 44 5.847 4.686 1.427 1.00 0.00 H new ATOM 0 HG22 THR A 44 4.626 5.803 2.082 1.00 0.00 H new ATOM 0 HG23 THR A 44 4.356 4.045 2.157 1.00 0.00 H new ATOM 621 N CYS A 45 1.951 2.800 0.159 1.00 0.00 N ATOM 622 CA CYS A 45 1.317 1.567 0.610 1.00 0.00 C ATOM 623 C CYS A 45 2.216 0.355 0.377 1.00 0.00 C ATOM 624 O CYS A 45 2.714 0.139 -0.727 1.00 0.00 O ATOM 625 CB CYS A 45 -0.015 1.370 -0.117 1.00 0.00 C ATOM 626 SG CYS A 45 -1.246 0.405 0.815 1.00 0.00 S ATOM 0 H CYS A 45 2.425 2.728 -0.742 1.00 0.00 H new ATOM 0 HA CYS A 45 1.142 1.655 1.682 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.437 2.348 -0.348 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.174 0.872 -1.068 1.00 0.00 H new ATOM 631 N TYR A 46 2.403 -0.440 1.427 1.00 0.00 N ATOM 632 CA TYR A 46 3.222 -1.645 1.346 1.00 0.00 C ATOM 633 C TYR A 46 2.339 -2.855 1.065 1.00 0.00 C ATOM 634 O TYR A 46 1.139 -2.828 1.338 1.00 0.00 O ATOM 635 CB TYR A 46 3.991 -1.852 2.652 1.00 0.00 C ATOM 636 CG TYR A 46 4.610 -3.226 2.784 1.00 0.00 C ATOM 637 CD1 TYR A 46 5.827 -3.513 2.190 1.00 0.00 C ATOM 638 CD2 TYR A 46 3.974 -4.232 3.498 1.00 0.00 C ATOM 639 CE1 TYR A 46 6.397 -4.764 2.302 1.00 0.00 C ATOM 640 CE2 TYR A 46 4.536 -5.489 3.616 1.00 0.00 C ATOM 641 CZ TYR A 46 5.748 -5.749 3.015 1.00 0.00 C ATOM 642 OH TYR A 46 6.315 -6.998 3.128 1.00 0.00 O ATOM 0 H TYR A 46 1.997 -0.270 2.347 1.00 0.00 H new ATOM 0 HA TYR A 46 3.938 -1.529 0.532 1.00 0.00 H new ATOM 0 HB2 TYR A 46 4.778 -1.101 2.723 1.00 0.00 H new ATOM 0 HB3 TYR A 46 3.315 -1.686 3.491 1.00 0.00 H new ATOM 0 HD1 TYR A 46 6.339 -2.745 1.630 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.024 -4.029 3.969 1.00 0.00 H new ATOM 0 HE1 TYR A 46 7.348 -4.971 1.833 1.00 0.00 H new ATOM 0 HE2 TYR A 46 4.029 -6.262 4.175 1.00 0.00 H new ATOM 0 HH TYR A 46 5.869 -7.496 3.844 1.00 0.00 H new ATOM 652 N CYS A 47 2.930 -3.918 0.525 1.00 0.00 N ATOM 653 CA CYS A 47 2.164 -5.122 0.224 1.00 0.00 C ATOM 654 C CYS A 47 3.070 -6.341 0.096 1.00 0.00 C ATOM 655 O CYS A 47 4.292 -6.219 0.074 1.00 0.00 O ATOM 656 CB CYS A 47 1.366 -4.927 -1.067 1.00 0.00 C ATOM 657 SG CYS A 47 -0.207 -5.847 -1.115 1.00 0.00 S ATOM 0 H CYS A 47 3.921 -3.970 0.290 1.00 0.00 H new ATOM 0 HA CYS A 47 1.477 -5.298 1.052 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.158 -3.865 -1.196 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.981 -5.236 -1.912 1.00 0.00 H new ATOM 662 N GLU A 48 2.455 -7.516 0.011 1.00 0.00 N ATOM 663 CA GLU A 48 3.197 -8.764 -0.120 1.00 0.00 C ATOM 664 C GLU A 48 2.773 -9.509 -1.382 1.00 0.00 C ATOM 665 O GLU A 48 1.606 -9.466 -1.775 1.00 0.00 O ATOM 666 CB GLU A 48 2.976 -9.646 1.112 1.00 0.00 C ATOM 667 CG GLU A 48 4.182 -9.713 2.033 1.00 0.00 C ATOM 668 CD GLU A 48 4.033 -10.764 3.115 1.00 0.00 C ATOM 669 OE1 GLU A 48 4.258 -11.957 2.820 1.00 0.00 O ATOM 670 OE2 GLU A 48 3.690 -10.395 4.259 1.00 0.00 O ATOM 0 H GLU A 48 1.442 -7.630 0.031 1.00 0.00 H new ATOM 0 HA GLU A 48 4.258 -8.527 -0.197 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.122 -9.266 1.672 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.721 -10.654 0.786 1.00 0.00 H new ATOM 0 HG2 GLU A 48 5.073 -9.928 1.443 1.00 0.00 H new ATOM 0 HG3 GLU A 48 4.334 -8.739 2.497 1.00 0.00 H new ATOM 677 N HIS A 49 3.723 -10.189 -2.019 1.00 0.00 N ATOM 678 CA HIS A 49 3.441 -10.937 -3.240 1.00 0.00 C ATOM 679 C HIS A 49 3.139 -9.989 -4.396 1.00 0.00 C ATOM 680 O HIS A 49 2.277 -10.266 -5.231 1.00 0.00 O ATOM 681 CB HIS A 49 2.264 -11.895 -3.022 1.00 0.00 C ATOM 682 CG HIS A 49 2.557 -13.306 -3.428 1.00 0.00 C ATOM 683 ND1 HIS A 49 2.300 -14.479 -2.801 1.00 0.00 N flip ATOM 684 CD2 HIS A 49 3.186 -13.634 -4.610 1.00 0.00 C flip ATOM 685 CE1 HIS A 49 2.774 -15.484 -3.609 1.00 0.00 C flip ATOM 686 NE2 HIS A 49 3.304 -14.948 -4.694 1.00 0.00 N flip ATOM 0 H HIS A 49 4.694 -10.237 -1.710 1.00 0.00 H new ATOM 0 HA HIS A 49 4.326 -11.521 -3.493 1.00 0.00 H new ATOM 0 HB2 HIS A 49 1.984 -11.879 -1.969 1.00 0.00 H new ATOM 0 HB3 HIS A 49 1.404 -11.535 -3.586 1.00 0.00 H new ATOM 0 HD2 HIS A 49 3.529 -12.928 -5.352 1.00 0.00 H new ATOM 0 HE1 HIS A 49 2.722 -16.541 -3.392 1.00 0.00 H new ATOM 0 HE2 HIS A 49 3.731 -15.461 -5.465 1.00 0.00 H new ATOM 695 N VAL A 50 3.853 -8.866 -4.439 1.00 0.00 N ATOM 696 CA VAL A 50 3.659 -7.877 -5.492 1.00 0.00 C ATOM 697 C VAL A 50 4.980 -7.504 -6.146 1.00 0.00 C ATOM 698 O VAL A 50 5.099 -7.473 -7.370 1.00 0.00 O ATOM 699 CB VAL A 50 2.990 -6.598 -4.954 1.00 0.00 C ATOM 700 CG1 VAL A 50 2.469 -5.743 -6.100 1.00 0.00 C ATOM 701 CG2 VAL A 50 1.867 -6.945 -3.988 1.00 0.00 C ATOM 0 H VAL A 50 4.570 -8.620 -3.757 1.00 0.00 H new ATOM 0 HA VAL A 50 3.004 -8.335 -6.233 1.00 0.00 H new ATOM 0 HB VAL A 50 3.740 -6.022 -4.412 1.00 0.00 H new ATOM 0 HG11 VAL A 50 2.000 -4.844 -5.699 1.00 0.00 H new ATOM 0 HG12 VAL A 50 3.298 -5.461 -6.750 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.736 -6.310 -6.673 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.408 -6.028 -3.620 1.00 0.00 H new ATOM 0 HG22 VAL A 50 1.117 -7.545 -4.503 1.00 0.00 H new ATOM 0 HG23 VAL A 50 2.271 -7.511 -3.149 1.00 0.00 H new ATOM 711 N ALA A 51 5.968 -7.224 -5.314 1.00 0.00 N ATOM 712 CA ALA A 51 7.294 -6.849 -5.793 1.00 0.00 C ATOM 713 C ALA A 51 7.938 -7.986 -6.582 1.00 0.00 C ATOM 714 O ALA A 51 8.837 -7.761 -7.392 1.00 0.00 O ATOM 715 CB ALA A 51 8.183 -6.447 -4.626 1.00 0.00 C ATOM 0 H ALA A 51 5.880 -7.249 -4.298 1.00 0.00 H new ATOM 0 HA ALA A 51 7.181 -5.996 -6.462 1.00 0.00 H new ATOM 0 HB1 ALA A 51 9.169 -6.170 -4.998 1.00 0.00 H new ATOM 0 HB2 ALA A 51 7.739 -5.598 -4.106 1.00 0.00 H new ATOM 0 HB3 ALA A 51 8.278 -7.285 -3.936 1.00 0.00 H new ATOM 721 N GLU A 52 7.470 -9.206 -6.340 1.00 0.00 N ATOM 722 CA GLU A 52 7.996 -10.378 -7.028 1.00 0.00 C ATOM 723 C GLU A 52 7.759 -10.277 -8.535 1.00 0.00 C ATOM 724 O GLU A 52 7.708 -9.178 -9.088 1.00 0.00 O ATOM 725 CB GLU A 52 7.351 -11.645 -6.463 1.00 0.00 C ATOM 726 CG GLU A 52 8.292 -12.839 -6.435 1.00 0.00 C ATOM 727 CD GLU A 52 7.564 -14.160 -6.591 1.00 0.00 C ATOM 728 OE1 GLU A 52 6.378 -14.234 -6.204 1.00 0.00 O ATOM 729 OE2 GLU A 52 8.177 -15.119 -7.103 1.00 0.00 O ATOM 0 H GLU A 52 6.727 -9.408 -5.672 1.00 0.00 H new ATOM 0 HA GLU A 52 9.072 -10.426 -6.862 1.00 0.00 H new ATOM 0 HB2 GLU A 52 6.999 -11.445 -5.451 1.00 0.00 H new ATOM 0 HB3 GLU A 52 6.475 -11.896 -7.061 1.00 0.00 H new ATOM 0 HG2 GLU A 52 9.026 -12.737 -7.234 1.00 0.00 H new ATOM 0 HG3 GLU A 52 8.843 -12.841 -5.494 1.00 0.00 H new ATOM 736 N GLY A 53 7.626 -11.430 -9.192 1.00 0.00 N ATOM 737 CA GLY A 53 7.406 -11.466 -10.633 1.00 0.00 C ATOM 738 C GLY A 53 6.522 -10.340 -11.143 1.00 0.00 C ATOM 739 O GLY A 53 6.711 -9.856 -12.260 1.00 0.00 O ATOM 0 H GLY A 53 7.667 -12.347 -8.748 1.00 0.00 H new ATOM 0 HA2 GLY A 53 8.370 -11.418 -11.140 1.00 0.00 H new ATOM 0 HA3 GLY A 53 6.953 -12.421 -10.899 1.00 0.00 H new ATOM 743 N THR A 54 5.558 -9.920 -10.329 1.00 0.00 N ATOM 744 CA THR A 54 4.651 -8.843 -10.715 1.00 0.00 C ATOM 745 C THR A 54 5.427 -7.568 -11.033 1.00 0.00 C ATOM 746 O THR A 54 6.617 -7.464 -10.737 1.00 0.00 O ATOM 747 CB THR A 54 3.632 -8.575 -9.603 1.00 0.00 C ATOM 748 OG1 THR A 54 3.740 -9.545 -8.575 1.00 0.00 O ATOM 749 CG2 THR A 54 2.200 -8.583 -10.092 1.00 0.00 C ATOM 0 H THR A 54 5.385 -10.307 -9.401 1.00 0.00 H new ATOM 0 HA THR A 54 4.118 -9.156 -11.613 1.00 0.00 H new ATOM 0 HB THR A 54 3.868 -7.579 -9.230 1.00 0.00 H new ATOM 0 HG1 THR A 54 4.345 -9.216 -7.877 1.00 0.00 H new ATOM 0 HG21 THR A 54 1.529 -8.387 -9.256 1.00 0.00 H new ATOM 0 HG22 THR A 54 2.070 -7.811 -10.850 1.00 0.00 H new ATOM 0 HG23 THR A 54 1.968 -9.557 -10.523 1.00 0.00 H new ATOM 757 N VAL A 55 4.745 -6.600 -11.640 1.00 0.00 N ATOM 758 CA VAL A 55 5.374 -5.334 -12.000 1.00 0.00 C ATOM 759 C VAL A 55 4.722 -4.165 -11.269 1.00 0.00 C ATOM 760 O VAL A 55 3.504 -4.133 -11.086 1.00 0.00 O ATOM 761 CB VAL A 55 5.304 -5.084 -13.520 1.00 0.00 C ATOM 762 CG1 VAL A 55 3.858 -4.998 -13.985 1.00 0.00 C ATOM 763 CG2 VAL A 55 6.067 -3.822 -13.891 1.00 0.00 C ATOM 0 H VAL A 55 3.759 -6.669 -11.892 1.00 0.00 H new ATOM 0 HA VAL A 55 6.419 -5.404 -11.700 1.00 0.00 H new ATOM 0 HB VAL A 55 5.773 -5.927 -14.027 1.00 0.00 H new ATOM 0 HG11 VAL A 55 3.831 -4.821 -15.060 1.00 0.00 H new ATOM 0 HG12 VAL A 55 3.347 -5.934 -13.758 1.00 0.00 H new ATOM 0 HG13 VAL A 55 3.358 -4.177 -13.470 1.00 0.00 H new ATOM 0 HG21 VAL A 55 6.006 -3.663 -14.968 1.00 0.00 H new ATOM 0 HG22 VAL A 55 5.631 -2.968 -13.373 1.00 0.00 H new ATOM 0 HG23 VAL A 55 7.112 -3.929 -13.599 1.00 0.00 H new ATOM 773 N LEU A 56 5.542 -3.203 -10.854 1.00 0.00 N ATOM 774 CA LEU A 56 5.049 -2.027 -10.145 1.00 0.00 C ATOM 775 C LEU A 56 5.885 -0.798 -10.487 1.00 0.00 C ATOM 776 O LEU A 56 7.107 -0.882 -10.615 1.00 0.00 O ATOM 777 CB LEU A 56 5.051 -2.256 -8.626 1.00 0.00 C ATOM 778 CG LEU A 56 6.030 -3.316 -8.103 1.00 0.00 C ATOM 779 CD1 LEU A 56 5.570 -4.713 -8.490 1.00 0.00 C ATOM 780 CD2 LEU A 56 7.438 -3.054 -8.616 1.00 0.00 C ATOM 0 H LEU A 56 6.552 -3.215 -10.997 1.00 0.00 H new ATOM 0 HA LEU A 56 4.022 -1.854 -10.467 1.00 0.00 H new ATOM 0 HB2 LEU A 56 5.278 -1.309 -8.137 1.00 0.00 H new ATOM 0 HB3 LEU A 56 4.044 -2.539 -8.321 1.00 0.00 H new ATOM 0 HG LEU A 56 6.047 -3.251 -7.015 1.00 0.00 H new ATOM 0 HD11 LEU A 56 6.279 -5.448 -8.109 1.00 0.00 H new ATOM 0 HD12 LEU A 56 4.585 -4.903 -8.063 1.00 0.00 H new ATOM 0 HD13 LEU A 56 5.516 -4.790 -9.576 1.00 0.00 H new ATOM 0 HD21 LEU A 56 8.113 -3.818 -8.232 1.00 0.00 H new ATOM 0 HD22 LEU A 56 7.440 -3.083 -9.706 1.00 0.00 H new ATOM 0 HD23 LEU A 56 7.771 -2.073 -8.279 1.00 0.00 H new ATOM 792 N TRP A 57 5.220 0.343 -10.638 1.00 0.00 N ATOM 793 CA TRP A 57 5.905 1.589 -10.965 1.00 0.00 C ATOM 794 C TRP A 57 5.028 2.798 -10.649 1.00 0.00 C ATOM 795 O TRP A 57 5.133 3.839 -11.298 1.00 0.00 O ATOM 796 CB TRP A 57 6.307 1.606 -12.442 1.00 0.00 C ATOM 797 CG TRP A 57 7.511 0.765 -12.740 1.00 0.00 C ATOM 798 CD1 TRP A 57 7.631 -0.175 -13.724 1.00 0.00 C ATOM 799 CD2 TRP A 57 8.763 0.782 -12.045 1.00 0.00 C ATOM 800 NE1 TRP A 57 8.883 -0.742 -13.682 1.00 0.00 N ATOM 801 CE2 TRP A 57 9.596 -0.173 -12.660 1.00 0.00 C ATOM 802 CE3 TRP A 57 9.262 1.512 -10.964 1.00 0.00 C ATOM 803 CZ2 TRP A 57 10.897 -0.415 -12.226 1.00 0.00 C ATOM 804 CZ3 TRP A 57 10.552 1.270 -10.533 1.00 0.00 C ATOM 805 CH2 TRP A 57 11.357 0.314 -11.163 1.00 0.00 C ATOM 0 H TRP A 57 4.209 0.431 -10.539 1.00 0.00 H new ATOM 0 HA TRP A 57 6.804 1.648 -10.351 1.00 0.00 H new ATOM 0 HB2 TRP A 57 5.469 1.254 -13.043 1.00 0.00 H new ATOM 0 HB3 TRP A 57 6.507 2.634 -12.745 1.00 0.00 H new ATOM 0 HD1 TRP A 57 6.857 -0.435 -14.431 1.00 0.00 H new ATOM 0 HE1 TRP A 57 9.226 -1.469 -14.310 1.00 0.00 H new ATOM 0 HE3 TRP A 57 8.649 2.254 -10.473 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 11.521 -1.152 -12.711 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 10.946 1.828 -9.696 1.00 0.00 H new ATOM 0 HH2 TRP A 57 12.362 0.148 -10.803 1.00 0.00 H new ATOM 816 N GLY A 58 4.168 2.655 -9.644 1.00 0.00 N ATOM 817 CA GLY A 58 3.290 3.746 -9.259 1.00 0.00 C ATOM 818 C GLY A 58 1.854 3.527 -9.693 1.00 0.00 C ATOM 819 O GLY A 58 1.569 3.410 -10.884 1.00 0.00 O ATOM 0 H GLY A 58 4.064 1.805 -9.090 1.00 0.00 H new ATOM 0 HA2 GLY A 58 3.323 3.868 -8.176 1.00 0.00 H new ATOM 0 HA3 GLY A 58 3.659 4.674 -9.695 1.00 0.00 H new ATOM 823 N ASP A 59 0.945 3.476 -8.722 1.00 0.00 N ATOM 824 CA ASP A 59 -0.470 3.274 -9.007 1.00 0.00 C ATOM 825 C ASP A 59 -1.201 4.619 -9.100 1.00 0.00 C ATOM 826 O ASP A 59 -0.910 5.425 -9.984 1.00 0.00 O ATOM 827 CB ASP A 59 -1.101 2.375 -7.937 1.00 0.00 C ATOM 828 CG ASP A 59 -0.471 0.998 -7.894 1.00 0.00 C ATOM 829 OD1 ASP A 59 0.772 0.915 -7.806 1.00 0.00 O ATOM 830 OD2 ASP A 59 -1.221 0.000 -7.947 1.00 0.00 O ATOM 0 H ASP A 59 1.165 3.572 -7.731 1.00 0.00 H new ATOM 0 HA ASP A 59 -0.566 2.776 -9.972 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -0.998 2.849 -6.961 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -2.169 2.277 -8.132 1.00 0.00 H new ATOM 835 N SER A 60 -2.146 4.862 -8.193 1.00 0.00 N ATOM 836 CA SER A 60 -2.899 6.110 -8.191 1.00 0.00 C ATOM 837 C SER A 60 -2.327 7.085 -7.167 1.00 0.00 C ATOM 838 O SER A 60 -2.210 8.282 -7.431 1.00 0.00 O ATOM 839 CB SER A 60 -4.376 5.837 -7.891 1.00 0.00 C ATOM 840 OG SER A 60 -5.216 6.509 -8.813 1.00 0.00 O ATOM 0 H SER A 60 -2.406 4.211 -7.452 1.00 0.00 H new ATOM 0 HA SER A 60 -2.816 6.561 -9.180 1.00 0.00 H new ATOM 0 HB2 SER A 60 -4.567 4.765 -7.935 1.00 0.00 H new ATOM 0 HB3 SER A 60 -4.610 6.161 -6.877 1.00 0.00 H new ATOM 0 HG SER A 60 -6.153 6.317 -8.601 1.00 0.00 H new ATOM 846 N GLY A 61 -1.970 6.563 -5.997 1.00 0.00 N ATOM 847 CA GLY A 61 -1.412 7.399 -4.951 1.00 0.00 C ATOM 848 C GLY A 61 -0.051 7.963 -5.317 1.00 0.00 C ATOM 849 O GLY A 61 0.404 8.936 -4.715 1.00 0.00 O ATOM 0 H GLY A 61 -2.058 5.576 -5.755 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -2.098 8.221 -4.743 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -1.325 6.817 -4.034 1.00 0.00 H new ATOM 853 N THR A 62 0.601 7.354 -6.303 1.00 0.00 N ATOM 854 CA THR A 62 1.918 7.801 -6.740 1.00 0.00 C ATOM 855 C THR A 62 1.869 9.240 -7.253 1.00 0.00 C ATOM 856 O THR A 62 0.844 9.913 -7.143 1.00 0.00 O ATOM 857 CB THR A 62 2.461 6.870 -7.826 1.00 0.00 C ATOM 858 OG1 THR A 62 3.750 7.283 -8.244 1.00 0.00 O ATOM 859 CG2 THR A 62 1.580 6.803 -9.055 1.00 0.00 C ATOM 0 H THR A 62 0.238 6.549 -6.814 1.00 0.00 H new ATOM 0 HA THR A 62 2.587 7.771 -5.880 1.00 0.00 H new ATOM 0 HB THR A 62 2.492 5.882 -7.367 1.00 0.00 H new ATOM 0 HG1 THR A 62 4.080 6.674 -8.937 1.00 0.00 H new ATOM 0 HG21 THR A 62 2.024 6.125 -9.784 1.00 0.00 H new ATOM 0 HG22 THR A 62 0.592 6.438 -8.775 1.00 0.00 H new ATOM 0 HG23 THR A 62 1.489 7.797 -9.492 1.00 0.00 H new ATOM 867 N GLY A 63 2.988 9.707 -7.800 1.00 0.00 N ATOM 868 CA GLY A 63 3.059 11.066 -8.308 1.00 0.00 C ATOM 869 C GLY A 63 3.724 12.005 -7.317 1.00 0.00 C ATOM 870 O GLY A 63 4.945 11.976 -7.160 1.00 0.00 O ATOM 0 H GLY A 63 3.848 9.168 -7.901 1.00 0.00 H new ATOM 0 HA2 GLY A 63 3.614 11.075 -9.246 1.00 0.00 H new ATOM 0 HA3 GLY A 63 2.054 11.424 -8.530 1.00 0.00 H new ATOM 874 N PRO A 64 2.943 12.848 -6.615 1.00 0.00 N ATOM 875 CA PRO A 64 3.476 13.781 -5.625 1.00 0.00 C ATOM 876 C PRO A 64 3.599 13.135 -4.246 1.00 0.00 C ATOM 877 O PRO A 64 3.388 13.783 -3.221 1.00 0.00 O ATOM 878 CB PRO A 64 2.417 14.876 -5.610 1.00 0.00 C ATOM 879 CG PRO A 64 1.135 14.157 -5.873 1.00 0.00 C ATOM 880 CD PRO A 64 1.475 12.952 -6.720 1.00 0.00 C ATOM 0 HA PRO A 64 4.479 14.132 -5.866 1.00 0.00 H new ATOM 0 HB2 PRO A 64 2.393 15.393 -4.650 1.00 0.00 H new ATOM 0 HB3 PRO A 64 2.614 15.629 -6.373 1.00 0.00 H new ATOM 0 HG2 PRO A 64 0.664 13.852 -4.938 1.00 0.00 H new ATOM 0 HG3 PRO A 64 0.427 14.805 -6.390 1.00 0.00 H new ATOM 0 HD2 PRO A 64 0.983 12.052 -6.350 1.00 0.00 H new ATOM 0 HD3 PRO A 64 1.157 13.087 -7.754 1.00 0.00 H new ATOM 888 N CYS A 65 3.928 11.849 -4.239 1.00 0.00 N ATOM 889 CA CYS A 65 4.070 11.087 -3.005 1.00 0.00 C ATOM 890 C CYS A 65 5.429 11.337 -2.348 1.00 0.00 C ATOM 891 O CYS A 65 6.062 12.364 -2.593 1.00 0.00 O ATOM 892 CB CYS A 65 3.883 9.602 -3.312 1.00 0.00 C ATOM 893 SG CYS A 65 2.380 8.874 -2.588 1.00 0.00 S ATOM 0 H CYS A 65 4.103 11.307 -5.085 1.00 0.00 H new ATOM 0 HA CYS A 65 3.307 11.413 -2.299 1.00 0.00 H new ATOM 0 HB2 CYS A 65 3.854 9.467 -4.393 1.00 0.00 H new ATOM 0 HB3 CYS A 65 4.751 9.055 -2.945 1.00 0.00 H new ATOM 898 N ARG A 66 5.873 10.398 -1.511 1.00 0.00 N ATOM 899 CA ARG A 66 7.153 10.535 -0.826 1.00 0.00 C ATOM 900 C ARG A 66 8.299 10.653 -1.826 1.00 0.00 C ATOM 901 O ARG A 66 8.086 10.615 -3.038 1.00 0.00 O ATOM 902 CB ARG A 66 7.391 9.342 0.103 1.00 0.00 C ATOM 903 CG ARG A 66 6.299 9.156 1.144 1.00 0.00 C ATOM 904 CD ARG A 66 6.573 9.993 2.384 1.00 0.00 C ATOM 905 NE ARG A 66 7.814 9.596 3.047 1.00 0.00 N ATOM 906 CZ ARG A 66 8.328 10.229 4.098 1.00 0.00 C ATOM 907 NH1 ARG A 66 7.714 11.291 4.607 1.00 0.00 N ATOM 908 NH2 ARG A 66 9.459 9.801 4.641 1.00 0.00 N ATOM 0 H ARG A 66 5.366 9.540 -1.294 1.00 0.00 H new ATOM 0 HA ARG A 66 7.120 11.448 -0.231 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.469 8.435 -0.496 1.00 0.00 H new ATOM 0 HB3 ARG A 66 8.347 9.472 0.610 1.00 0.00 H new ATOM 0 HG2 ARG A 66 5.336 9.436 0.718 1.00 0.00 H new ATOM 0 HG3 ARG A 66 6.231 8.104 1.420 1.00 0.00 H new ATOM 0 HD2 ARG A 66 6.631 11.045 2.106 1.00 0.00 H new ATOM 0 HD3 ARG A 66 5.741 9.892 3.081 1.00 0.00 H new ATOM 0 HE ARG A 66 8.315 8.786 2.682 1.00 0.00 H new ATOM 0 HH11 ARG A 66 6.844 11.625 4.192 1.00 0.00 H new ATOM 0 HH12 ARG A 66 8.112 11.773 5.413 1.00 0.00 H new ATOM 0 HH21 ARG A 66 9.935 8.987 4.253 1.00 0.00 H new ATOM 0 HH22 ARG A 66 9.853 10.286 5.447 1.00 0.00 H new ATOM 922 N SER A 67 9.514 10.801 -1.309 1.00 0.00 N ATOM 923 CA SER A 67 10.695 10.928 -2.153 1.00 0.00 C ATOM 924 C SER A 67 11.921 10.328 -1.470 1.00 0.00 C ATOM 925 O SER A 67 12.063 10.513 -0.243 1.00 0.00 O ATOM 926 CB SER A 67 10.953 12.399 -2.486 1.00 0.00 C ATOM 927 OG SER A 67 11.111 13.169 -1.307 1.00 0.00 O ATOM 928 OXT SER A 67 12.727 9.677 -2.168 1.00 0.00 O ATOM 0 H SER A 67 9.706 10.836 -0.308 1.00 0.00 H new ATOM 0 HA SER A 67 10.511 10.379 -3.076 1.00 0.00 H new ATOM 0 HB2 SER A 67 11.848 12.484 -3.102 1.00 0.00 H new ATOM 0 HB3 SER A 67 10.123 12.793 -3.073 1.00 0.00 H new ATOM 0 HG SER A 67 11.276 14.105 -1.547 1.00 0.00 H new