USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 275 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 1 ASP N :NH3+ -119:sc= 1.19 (180deg=-0.0158) USER MOD Set 1.2: A 44 THR OG1 : rot 160:sc= 1.1 USER MOD Single : A 2 LYS NZ :NH3+ 166:sc= -0.038 (180deg=-0.254) USER MOD Single : A 6 SER OG : rot 160:sc= -1.16 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 TYR OH : rot 64:sc= 1.08 USER MOD Single : A 15 THR OG1 : rot -150:sc= -0.11 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.39 K(o=0.39,f=-3.6!) USER MOD Single : A 19 ASN : amide:sc= -1.32 K(o=-1.3,f=-0.14) USER MOD Single : A 23 LYS NZ :NH3+ 170:sc=-0.00069 (180deg=-0.0969) USER MOD Single : A 27 TYR OH : rot 30:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 143:sc= 1.16 (180deg=0.759) USER MOD Single : A 31 HIS : no HD1:sc= -2.86! C(o=-2.9!,f=-4.9!) USER MOD Single : A 39 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 6.866 -3.504 -4.849 1.00 0.00 N ATOM 2 CA ASP A 1 5.665 -2.779 -4.373 1.00 0.00 C ATOM 3 C ASP A 1 4.634 -2.691 -5.476 1.00 0.00 C ATOM 4 O ASP A 1 4.959 -2.357 -6.612 1.00 0.00 O ATOM 5 CB ASP A 1 6.055 -1.369 -3.924 1.00 0.00 C ATOM 6 CG ASP A 1 6.957 -1.374 -2.712 1.00 0.00 C ATOM 7 OD1 ASP A 1 6.595 -2.009 -1.702 1.00 0.00 O ATOM 8 OD2 ASP A 1 8.025 -0.735 -2.753 1.00 0.00 O ATOM 0 H1 ASP A 1 7.007 -4.358 -4.273 1.00 0.00 H new ATOM 0 H2 ASP A 1 6.736 -3.776 -5.844 1.00 0.00 H new ATOM 0 H3 ASP A 1 7.700 -2.888 -4.764 1.00 0.00 H new ATOM 0 HA ASP A 1 5.238 -3.324 -3.531 1.00 0.00 H new ATOM 0 HB2 ASP A 1 6.558 -0.856 -4.744 1.00 0.00 H new ATOM 0 HB3 ASP A 1 5.153 -0.801 -3.698 1.00 0.00 H new ATOM 15 N LYS A 2 3.392 -2.989 -5.145 1.00 0.00 N ATOM 16 CA LYS A 2 2.321 -2.934 -6.124 1.00 0.00 C ATOM 17 C LYS A 2 1.304 -1.867 -5.761 1.00 0.00 C ATOM 18 O LYS A 2 0.837 -1.795 -4.624 1.00 0.00 O ATOM 19 CB LYS A 2 1.637 -4.294 -6.258 1.00 0.00 C ATOM 20 CG LYS A 2 2.484 -5.327 -6.982 1.00 0.00 C ATOM 21 CD LYS A 2 2.855 -4.851 -8.379 1.00 0.00 C ATOM 22 CE LYS A 2 3.641 -5.905 -9.140 1.00 0.00 C ATOM 23 NZ LYS A 2 2.844 -7.138 -9.363 1.00 0.00 N ATOM 0 H LYS A 2 3.099 -3.271 -4.209 1.00 0.00 H new ATOM 0 HA LYS A 2 2.763 -2.672 -7.085 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.392 -4.668 -5.264 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.696 -4.168 -6.793 1.00 0.00 H new ATOM 0 HG2 LYS A 2 3.390 -5.524 -6.409 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.938 -6.268 -7.048 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.949 -4.603 -8.932 1.00 0.00 H new ATOM 0 HD3 LYS A 2 3.445 -3.937 -8.308 1.00 0.00 H new ATOM 0 HE2 LYS A 2 3.957 -5.499 -10.101 1.00 0.00 H new ATOM 0 HE3 LYS A 2 4.546 -6.153 -8.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 3.314 -7.731 -10.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 2.765 -7.667 -8.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.894 -6.881 -9.698 1.00 0.00 H new ATOM 37 N LEU A 3 0.973 -1.042 -6.741 1.00 0.00 N ATOM 38 CA LEU A 3 0.011 0.028 -6.560 1.00 0.00 C ATOM 39 C LEU A 3 -1.411 -0.518 -6.609 1.00 0.00 C ATOM 40 O LEU A 3 -1.779 -1.222 -7.551 1.00 0.00 O ATOM 41 CB LEU A 3 0.204 1.083 -7.653 1.00 0.00 C ATOM 42 CG LEU A 3 -0.872 2.168 -7.724 1.00 0.00 C ATOM 43 CD1 LEU A 3 -0.961 2.921 -6.410 1.00 0.00 C ATOM 44 CD2 LEU A 3 -0.583 3.126 -8.870 1.00 0.00 C ATOM 0 H LEU A 3 1.364 -1.097 -7.682 1.00 0.00 H new ATOM 0 HA LEU A 3 0.172 0.485 -5.583 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.170 1.564 -7.501 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.248 0.577 -8.617 1.00 0.00 H new ATOM 0 HG LEU A 3 -1.833 1.688 -7.907 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.732 3.688 -6.482 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.214 2.226 -5.609 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.001 3.390 -6.194 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.357 3.892 -8.908 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.387 3.598 -8.714 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.572 2.575 -9.811 1.00 0.00 H new ATOM 56 N ILE A 4 -2.206 -0.192 -5.599 1.00 0.00 N ATOM 57 CA ILE A 4 -3.588 -0.649 -5.548 1.00 0.00 C ATOM 58 C ILE A 4 -4.551 0.532 -5.473 1.00 0.00 C ATOM 59 O ILE A 4 -5.619 0.514 -6.087 1.00 0.00 O ATOM 60 CB ILE A 4 -3.852 -1.606 -4.364 1.00 0.00 C ATOM 61 CG1 ILE A 4 -3.505 -0.938 -3.030 1.00 0.00 C ATOM 62 CG2 ILE A 4 -3.057 -2.893 -4.542 1.00 0.00 C ATOM 63 CD1 ILE A 4 -3.995 -1.706 -1.825 1.00 0.00 C ATOM 0 H ILE A 4 -1.920 0.384 -4.808 1.00 0.00 H new ATOM 0 HA ILE A 4 -3.762 -1.203 -6.471 1.00 0.00 H new ATOM 0 HB ILE A 4 -4.914 -1.849 -4.350 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.423 -0.822 -2.962 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -3.935 0.064 -3.012 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -3.251 -3.560 -3.702 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -3.357 -3.381 -5.469 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -1.993 -2.661 -4.583 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -3.714 -1.175 -0.916 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -5.080 -1.800 -1.870 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -3.545 -2.699 -1.819 1.00 0.00 H new ATOM 75 N GLY A 5 -4.169 1.561 -4.726 1.00 0.00 N ATOM 76 CA GLY A 5 -5.011 2.732 -4.594 1.00 0.00 C ATOM 77 C GLY A 5 -4.302 3.870 -3.893 1.00 0.00 C ATOM 78 O GLY A 5 -3.090 4.022 -4.024 1.00 0.00 O ATOM 0 H GLY A 5 -3.290 1.604 -4.210 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.332 3.060 -5.583 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.911 2.469 -4.038 1.00 0.00 H new ATOM 82 N SER A 6 -5.050 4.662 -3.142 1.00 0.00 N ATOM 83 CA SER A 6 -4.483 5.790 -2.420 1.00 0.00 C ATOM 84 C SER A 6 -4.774 5.667 -0.929 1.00 0.00 C ATOM 85 O SER A 6 -5.819 5.148 -0.527 1.00 0.00 O ATOM 86 CB SER A 6 -5.042 7.102 -2.972 1.00 0.00 C ATOM 87 OG SER A 6 -4.314 8.217 -2.489 1.00 0.00 O ATOM 0 H SER A 6 -6.055 4.544 -3.016 1.00 0.00 H new ATOM 0 HA SER A 6 -3.402 5.788 -2.558 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.005 7.085 -4.061 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.090 7.200 -2.690 1.00 0.00 H new ATOM 0 HG SER A 6 -4.464 8.986 -3.078 1.00 0.00 H new ATOM 93 N CYS A 7 -3.836 6.120 -0.112 1.00 0.00 N ATOM 94 CA CYS A 7 -3.978 6.043 1.333 1.00 0.00 C ATOM 95 C CYS A 7 -4.630 7.308 1.900 1.00 0.00 C ATOM 96 O CYS A 7 -5.222 7.278 2.981 1.00 0.00 O ATOM 97 CB CYS A 7 -2.611 5.814 1.979 1.00 0.00 C ATOM 98 SG CYS A 7 -2.685 5.198 3.694 1.00 0.00 S ATOM 0 H CYS A 7 -2.965 6.547 -0.427 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.631 5.202 1.565 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.051 5.102 1.373 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.054 6.751 1.966 1.00 0.00 H new ATOM 103 N VAL A 8 -4.505 8.420 1.180 1.00 0.00 N ATOM 104 CA VAL A 8 -5.072 9.692 1.629 1.00 0.00 C ATOM 105 C VAL A 8 -6.602 9.674 1.588 1.00 0.00 C ATOM 106 O VAL A 8 -7.209 9.105 0.679 1.00 0.00 O ATOM 107 CB VAL A 8 -4.545 10.881 0.789 1.00 0.00 C ATOM 108 CG1 VAL A 8 -5.078 10.833 -0.636 1.00 0.00 C ATOM 109 CG2 VAL A 8 -4.893 12.208 1.448 1.00 0.00 C ATOM 0 H VAL A 8 -4.018 8.468 0.285 1.00 0.00 H new ATOM 0 HA VAL A 8 -4.752 9.825 2.662 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.459 10.795 0.742 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.689 11.682 -1.199 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -4.760 9.905 -1.112 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -6.167 10.878 -0.619 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -4.512 13.028 0.839 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -5.976 12.296 1.539 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -4.441 12.252 2.439 1.00 0.00 H new ATOM 119 N TRP A 9 -7.216 10.311 2.578 1.00 0.00 N ATOM 120 CA TRP A 9 -8.669 10.390 2.664 1.00 0.00 C ATOM 121 C TRP A 9 -9.220 11.265 1.540 1.00 0.00 C ATOM 122 O TRP A 9 -8.566 12.215 1.102 1.00 0.00 O ATOM 123 CB TRP A 9 -9.106 10.962 4.017 1.00 0.00 C ATOM 124 CG TRP A 9 -8.747 10.106 5.197 1.00 0.00 C ATOM 125 CD1 TRP A 9 -7.503 9.670 5.555 1.00 0.00 C ATOM 126 CD2 TRP A 9 -9.649 9.584 6.180 1.00 0.00 C ATOM 127 NE1 TRP A 9 -7.579 8.913 6.697 1.00 0.00 N ATOM 128 CE2 TRP A 9 -8.884 8.845 7.102 1.00 0.00 C ATOM 129 CE3 TRP A 9 -11.031 9.672 6.371 1.00 0.00 C ATOM 130 CZ2 TRP A 9 -9.454 8.199 8.195 1.00 0.00 C ATOM 131 CZ3 TRP A 9 -11.596 9.029 7.456 1.00 0.00 C ATOM 132 CH2 TRP A 9 -10.808 8.301 8.356 1.00 0.00 C ATOM 0 H TRP A 9 -6.726 10.783 3.338 1.00 0.00 H new ATOM 0 HA TRP A 9 -9.066 9.380 2.564 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -8.653 11.945 4.146 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -10.186 11.108 4.004 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -6.592 9.889 5.018 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -6.789 8.472 7.168 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -11.646 10.233 5.683 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -8.849 7.637 8.891 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -12.663 9.089 7.612 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -11.279 7.810 9.195 1.00 0.00 H new ATOM 143 N GLY A 10 -10.419 10.945 1.077 1.00 0.00 N ATOM 144 CA GLY A 10 -11.037 11.715 0.013 1.00 0.00 C ATOM 145 C GLY A 10 -10.699 11.191 -1.368 1.00 0.00 C ATOM 146 O GLY A 10 -11.450 11.405 -2.319 1.00 0.00 O ATOM 0 H GLY A 10 -10.978 10.164 1.419 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -12.119 11.704 0.145 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.717 12.754 0.090 1.00 0.00 H new ATOM 150 N ALA A 11 -9.566 10.508 -1.476 1.00 0.00 N ATOM 151 CA ALA A 11 -9.116 9.951 -2.744 1.00 0.00 C ATOM 152 C ALA A 11 -10.136 8.975 -3.318 1.00 0.00 C ATOM 153 O ALA A 11 -10.893 8.342 -2.577 1.00 0.00 O ATOM 154 CB ALA A 11 -7.774 9.262 -2.566 1.00 0.00 C ATOM 0 H ALA A 11 -8.938 10.326 -0.693 1.00 0.00 H new ATOM 0 HA ALA A 11 -9.006 10.774 -3.451 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -7.447 8.849 -3.521 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -7.038 9.984 -2.212 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -7.872 8.457 -1.837 1.00 0.00 H new ATOM 160 N VAL A 12 -10.156 8.861 -4.638 1.00 0.00 N ATOM 161 CA VAL A 12 -11.081 7.963 -5.317 1.00 0.00 C ATOM 162 C VAL A 12 -10.761 6.513 -4.971 1.00 0.00 C ATOM 163 O VAL A 12 -11.649 5.729 -4.640 1.00 0.00 O ATOM 164 CB VAL A 12 -11.032 8.151 -6.849 1.00 0.00 C ATOM 165 CG1 VAL A 12 -12.040 7.243 -7.540 1.00 0.00 C ATOM 166 CG2 VAL A 12 -11.282 9.605 -7.216 1.00 0.00 C ATOM 0 H VAL A 12 -9.540 9.381 -5.263 1.00 0.00 H new ATOM 0 HA VAL A 12 -12.086 8.207 -4.974 1.00 0.00 H new ATOM 0 HB VAL A 12 -10.036 7.874 -7.194 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -11.986 7.394 -8.618 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -11.812 6.203 -7.307 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -13.044 7.481 -7.190 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -11.244 9.719 -8.299 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -12.264 9.908 -6.854 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -10.517 10.232 -6.758 1.00 0.00 H new ATOM 176 N ASN A 13 -9.485 6.164 -5.033 1.00 0.00 N ATOM 177 CA ASN A 13 -9.044 4.813 -4.714 1.00 0.00 C ATOM 178 C ASN A 13 -8.660 4.713 -3.244 1.00 0.00 C ATOM 179 O ASN A 13 -7.694 4.038 -2.888 1.00 0.00 O ATOM 180 CB ASN A 13 -7.853 4.411 -5.589 1.00 0.00 C ATOM 181 CG ASN A 13 -8.196 4.363 -7.062 1.00 0.00 C ATOM 182 OD1 ASN A 13 -9.100 3.637 -7.477 1.00 0.00 O ATOM 183 ND2 ASN A 13 -7.471 5.130 -7.863 1.00 0.00 N ATOM 0 H ASN A 13 -8.734 6.799 -5.302 1.00 0.00 H new ATOM 0 HA ASN A 13 -9.871 4.131 -4.913 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -7.039 5.119 -5.433 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -7.490 3.433 -5.273 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -7.652 5.134 -8.867 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -6.731 5.716 -7.476 1.00 0.00 H new ATOM 190 N TYR A 14 -9.418 5.395 -2.396 1.00 0.00 N ATOM 191 CA TYR A 14 -9.160 5.395 -0.963 1.00 0.00 C ATOM 192 C TYR A 14 -9.365 4.009 -0.366 1.00 0.00 C ATOM 193 O TYR A 14 -10.390 3.367 -0.593 1.00 0.00 O ATOM 194 CB TYR A 14 -10.076 6.393 -0.251 1.00 0.00 C ATOM 195 CG TYR A 14 -9.946 6.365 1.257 1.00 0.00 C ATOM 196 CD1 TYR A 14 -8.757 6.719 1.879 1.00 0.00 C ATOM 197 CD2 TYR A 14 -11.011 5.972 2.058 1.00 0.00 C ATOM 198 CE1 TYR A 14 -8.631 6.683 3.253 1.00 0.00 C ATOM 199 CE2 TYR A 14 -10.893 5.935 3.434 1.00 0.00 C ATOM 200 CZ TYR A 14 -9.701 6.291 4.025 1.00 0.00 C ATOM 201 OH TYR A 14 -9.577 6.253 5.395 1.00 0.00 O ATOM 0 H TYR A 14 -10.220 5.958 -2.678 1.00 0.00 H new ATOM 0 HA TYR A 14 -8.121 5.689 -0.818 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -9.852 7.398 -0.608 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -11.110 6.182 -0.522 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -7.915 7.028 1.277 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -11.947 5.691 1.597 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -7.698 6.961 3.720 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -11.731 5.629 4.043 1.00 0.00 H new ATOM 0 HH TYR A 14 -9.424 7.159 5.735 1.00 0.00 H new ATOM 211 N THR A 15 -8.395 3.569 0.409 1.00 0.00 N ATOM 212 CA THR A 15 -8.467 2.279 1.063 1.00 0.00 C ATOM 213 C THR A 15 -8.755 2.466 2.550 1.00 0.00 C ATOM 214 O THR A 15 -8.245 3.406 3.170 1.00 0.00 O ATOM 215 CB THR A 15 -7.162 1.472 0.876 1.00 0.00 C ATOM 216 OG1 THR A 15 -7.213 0.265 1.646 1.00 0.00 O ATOM 217 CG2 THR A 15 -5.941 2.286 1.285 1.00 0.00 C ATOM 0 H THR A 15 -7.540 4.091 0.602 1.00 0.00 H new ATOM 0 HA THR A 15 -9.277 1.715 0.601 1.00 0.00 H new ATOM 0 HB THR A 15 -7.073 1.228 -0.183 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.306 0.012 1.919 1.00 0.00 H new ATOM 0 HG21 THR A 15 -5.041 1.689 1.141 1.00 0.00 H new ATOM 0 HG22 THR A 15 -5.882 3.186 0.672 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.026 2.567 2.335 1.00 0.00 H new ATOM 225 N SER A 16 -9.570 1.579 3.114 1.00 0.00 N ATOM 226 CA SER A 16 -9.920 1.644 4.528 1.00 0.00 C ATOM 227 C SER A 16 -8.667 1.515 5.389 1.00 0.00 C ATOM 228 O SER A 16 -8.556 2.121 6.458 1.00 0.00 O ATOM 229 CB SER A 16 -10.907 0.530 4.876 1.00 0.00 C ATOM 230 OG SER A 16 -12.080 0.614 4.083 1.00 0.00 O ATOM 0 H SER A 16 -10.001 0.804 2.610 1.00 0.00 H new ATOM 0 HA SER A 16 -10.387 2.608 4.728 1.00 0.00 H new ATOM 0 HB2 SER A 16 -10.432 -0.440 4.725 1.00 0.00 H new ATOM 0 HB3 SER A 16 -11.173 0.594 5.931 1.00 0.00 H new ATOM 0 HG SER A 16 -12.692 -0.112 4.326 1.00 0.00 H new ATOM 236 N ASN A 17 -7.725 0.728 4.899 1.00 0.00 N ATOM 237 CA ASN A 17 -6.466 0.500 5.583 1.00 0.00 C ATOM 238 C ASN A 17 -5.482 -0.088 4.587 1.00 0.00 C ATOM 239 O ASN A 17 -5.690 -1.189 4.087 1.00 0.00 O ATOM 240 CB ASN A 17 -6.673 -0.451 6.765 1.00 0.00 C ATOM 241 CG ASN A 17 -5.510 -0.455 7.736 1.00 0.00 C ATOM 242 OD1 ASN A 17 -4.382 -0.793 7.380 1.00 0.00 O ATOM 243 ND2 ASN A 17 -5.784 -0.087 8.979 1.00 0.00 N ATOM 0 H ASN A 17 -7.813 0.229 4.014 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.074 1.439 5.975 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -7.581 -0.168 7.297 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.827 -1.462 6.388 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.045 -0.077 9.682 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.734 0.186 9.232 1.00 0.00 H new ATOM 250 N CYS A 18 -4.440 0.668 4.276 1.00 0.00 N ATOM 251 CA CYS A 18 -3.435 0.250 3.302 1.00 0.00 C ATOM 252 C CYS A 18 -2.814 -1.098 3.669 1.00 0.00 C ATOM 253 O CYS A 18 -2.758 -2.013 2.845 1.00 0.00 O ATOM 254 CB CYS A 18 -2.347 1.324 3.192 1.00 0.00 C ATOM 255 SG CYS A 18 -1.124 1.034 1.871 1.00 0.00 S ATOM 0 H CYS A 18 -4.265 1.585 4.688 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.929 0.129 2.338 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.824 2.289 3.022 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.823 1.391 4.146 1.00 0.00 H new ATOM 260 N ASN A 19 -2.354 -1.215 4.905 1.00 0.00 N ATOM 261 CA ASN A 19 -1.736 -2.447 5.379 1.00 0.00 C ATOM 262 C ASN A 19 -2.732 -3.604 5.335 1.00 0.00 C ATOM 263 O ASN A 19 -2.405 -4.689 4.853 1.00 0.00 O ATOM 264 CB ASN A 19 -1.206 -2.246 6.806 1.00 0.00 C ATOM 265 CG ASN A 19 -0.336 -3.388 7.324 1.00 0.00 C ATOM 266 OD1 ASN A 19 0.170 -3.326 8.443 1.00 0.00 O ATOM 267 ND2 ASN A 19 -0.157 -4.436 6.534 1.00 0.00 N ATOM 0 H ASN A 19 -2.396 -0.470 5.601 1.00 0.00 H new ATOM 0 HA ASN A 19 -0.902 -2.696 4.723 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.628 -1.322 6.839 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -2.053 -2.117 7.480 1.00 0.00 H new ATOM 0 HD21 ASN A 19 0.414 -5.221 6.849 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -0.590 -4.458 5.611 1.00 0.00 H new ATOM 274 N ALA A 20 -3.937 -3.368 5.837 1.00 0.00 N ATOM 275 CA ALA A 20 -4.975 -4.394 5.864 1.00 0.00 C ATOM 276 C ALA A 20 -5.406 -4.816 4.459 1.00 0.00 C ATOM 277 O ALA A 20 -5.574 -6.007 4.194 1.00 0.00 O ATOM 278 CB ALA A 20 -6.177 -3.910 6.658 1.00 0.00 C ATOM 0 H ALA A 20 -4.222 -2.472 6.233 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.549 -5.271 6.352 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.942 -4.686 6.669 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.872 -3.687 7.680 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.580 -3.009 6.195 1.00 0.00 H new ATOM 284 N GLU A 21 -5.590 -3.842 3.574 1.00 0.00 N ATOM 285 CA GLU A 21 -6.011 -4.110 2.200 1.00 0.00 C ATOM 286 C GLU A 21 -4.999 -5.004 1.492 1.00 0.00 C ATOM 287 O GLU A 21 -5.355 -6.038 0.922 1.00 0.00 O ATOM 288 CB GLU A 21 -6.168 -2.794 1.432 1.00 0.00 C ATOM 289 CG GLU A 21 -6.701 -2.965 0.018 1.00 0.00 C ATOM 290 CD GLU A 21 -8.180 -3.291 -0.028 1.00 0.00 C ATOM 291 OE1 GLU A 21 -8.867 -3.127 1.001 1.00 0.00 O ATOM 292 OE2 GLU A 21 -8.667 -3.697 -1.103 1.00 0.00 O ATOM 0 H GLU A 21 -5.454 -2.853 3.784 1.00 0.00 H new ATOM 0 HA GLU A 21 -6.971 -4.626 2.229 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.840 -2.139 1.986 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -5.201 -2.293 1.387 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -6.520 -2.049 -0.545 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.145 -3.760 -0.479 1.00 0.00 H new ATOM 299 N CYS A 22 -3.737 -4.602 1.539 1.00 0.00 N ATOM 300 CA CYS A 22 -2.663 -5.357 0.911 1.00 0.00 C ATOM 301 C CYS A 22 -2.542 -6.748 1.526 1.00 0.00 C ATOM 302 O CYS A 22 -2.406 -7.745 0.814 1.00 0.00 O ATOM 303 CB CYS A 22 -1.346 -4.603 1.055 1.00 0.00 C ATOM 304 SG CYS A 22 -1.288 -3.029 0.143 1.00 0.00 S ATOM 0 H CYS A 22 -3.431 -3.750 2.009 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.897 -5.473 -0.147 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.167 -4.405 2.112 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.534 -5.242 0.708 1.00 0.00 H new ATOM 309 N LYS A 23 -2.608 -6.805 2.850 1.00 0.00 N ATOM 310 CA LYS A 23 -2.520 -8.058 3.581 1.00 0.00 C ATOM 311 C LYS A 23 -3.644 -8.999 3.154 1.00 0.00 C ATOM 312 O LYS A 23 -3.431 -10.195 2.961 1.00 0.00 O ATOM 313 CB LYS A 23 -2.608 -7.755 5.074 1.00 0.00 C ATOM 314 CG LYS A 23 -2.469 -8.956 5.984 1.00 0.00 C ATOM 315 CD LYS A 23 -2.560 -8.519 7.433 1.00 0.00 C ATOM 316 CE LYS A 23 -2.450 -9.692 8.392 1.00 0.00 C ATOM 317 NZ LYS A 23 -1.136 -10.380 8.290 1.00 0.00 N ATOM 0 H LYS A 23 -2.724 -5.984 3.445 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.572 -8.551 3.364 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.831 -7.034 5.329 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.566 -7.275 5.275 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.252 -9.682 5.764 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.515 -9.451 5.804 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.767 -7.802 7.645 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.507 -8.005 7.597 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.595 -9.339 9.413 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.248 -10.405 8.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.039 -11.060 9.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.078 -10.884 7.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.371 -9.678 8.345 1.00 0.00 H new ATOM 331 N ARG A 24 -4.835 -8.434 3.003 1.00 0.00 N ATOM 332 CA ARG A 24 -6.017 -9.184 2.597 1.00 0.00 C ATOM 333 C ARG A 24 -5.829 -9.810 1.223 1.00 0.00 C ATOM 334 O ARG A 24 -6.060 -11.004 1.033 1.00 0.00 O ATOM 335 CB ARG A 24 -7.222 -8.247 2.558 1.00 0.00 C ATOM 336 CG ARG A 24 -8.557 -8.952 2.387 1.00 0.00 C ATOM 337 CD ARG A 24 -9.697 -7.953 2.213 1.00 0.00 C ATOM 338 NE ARG A 24 -9.604 -6.829 3.150 1.00 0.00 N ATOM 339 CZ ARG A 24 -9.645 -6.942 4.479 1.00 0.00 C ATOM 340 NH1 ARG A 24 -9.939 -8.106 5.051 1.00 0.00 N ATOM 341 NH2 ARG A 24 -9.438 -5.869 5.231 1.00 0.00 N ATOM 0 H ARG A 24 -5.009 -7.441 3.159 1.00 0.00 H new ATOM 0 HA ARG A 24 -6.179 -9.982 3.321 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -7.246 -7.667 3.480 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -7.091 -7.539 1.740 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.513 -9.611 1.520 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -8.752 -9.581 3.256 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.690 -7.572 1.192 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.649 -8.464 2.356 1.00 0.00 H new ATOM 0 HE ARG A 24 -9.500 -5.893 2.758 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -10.136 -8.923 4.473 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -9.968 -8.182 6.068 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.250 -4.968 4.793 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -9.467 -5.945 6.248 1.00 0.00 H new ATOM 355 N ARG A 25 -5.425 -8.985 0.265 1.00 0.00 N ATOM 356 CA ARG A 25 -5.221 -9.437 -1.104 1.00 0.00 C ATOM 357 C ARG A 25 -4.144 -10.515 -1.180 1.00 0.00 C ATOM 358 O ARG A 25 -4.249 -11.450 -1.975 1.00 0.00 O ATOM 359 CB ARG A 25 -4.873 -8.253 -2.008 1.00 0.00 C ATOM 360 CG ARG A 25 -5.920 -7.153 -1.958 1.00 0.00 C ATOM 361 CD ARG A 25 -5.723 -6.120 -3.051 1.00 0.00 C ATOM 362 NE ARG A 25 -6.682 -5.025 -2.926 1.00 0.00 N ATOM 363 CZ ARG A 25 -6.847 -4.062 -3.828 1.00 0.00 C ATOM 364 NH1 ARG A 25 -6.175 -4.084 -4.971 1.00 0.00 N ATOM 365 NH2 ARG A 25 -7.707 -3.083 -3.590 1.00 0.00 N ATOM 0 H ARG A 25 -5.232 -7.995 0.413 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.152 -9.881 -1.456 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.907 -7.844 -1.710 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.768 -8.603 -3.035 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.912 -7.594 -2.053 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.881 -6.662 -0.986 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.708 -5.725 -3.002 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.834 -6.594 -4.026 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.265 -4.997 -2.089 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.524 -4.845 -5.165 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.309 -3.340 -5.656 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.238 -3.071 -2.719 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.838 -2.341 -4.278 1.00 0.00 H new ATOM 379 N GLY A 26 -3.123 -10.398 -0.345 1.00 0.00 N ATOM 380 CA GLY A 26 -2.068 -11.392 -0.337 1.00 0.00 C ATOM 381 C GLY A 26 -0.681 -10.794 -0.445 1.00 0.00 C ATOM 382 O GLY A 26 0.150 -11.275 -1.217 1.00 0.00 O ATOM 0 H GLY A 26 -3.005 -9.637 0.324 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.134 -11.975 0.582 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.224 -12.084 -1.165 1.00 0.00 H new ATOM 386 N TYR A 27 -0.423 -9.755 0.332 1.00 0.00 N ATOM 387 CA TYR A 27 0.878 -9.101 0.330 1.00 0.00 C ATOM 388 C TYR A 27 1.423 -9.019 1.746 1.00 0.00 C ATOM 389 O TYR A 27 0.688 -9.241 2.711 1.00 0.00 O ATOM 390 CB TYR A 27 0.793 -7.695 -0.272 1.00 0.00 C ATOM 391 CG TYR A 27 0.503 -7.672 -1.756 1.00 0.00 C ATOM 392 CD1 TYR A 27 -0.785 -7.865 -2.241 1.00 0.00 C ATOM 393 CD2 TYR A 27 1.524 -7.460 -2.675 1.00 0.00 C ATOM 394 CE1 TYR A 27 -1.047 -7.844 -3.596 1.00 0.00 C ATOM 395 CE2 TYR A 27 1.269 -7.439 -4.031 1.00 0.00 C ATOM 396 CZ TYR A 27 -0.018 -7.631 -4.487 1.00 0.00 C ATOM 397 OH TYR A 27 -0.276 -7.609 -5.839 1.00 0.00 O ATOM 0 H TYR A 27 -1.100 -9.344 0.975 1.00 0.00 H new ATOM 0 HA TYR A 27 1.551 -9.697 -0.286 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.015 -7.136 0.248 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.734 -7.176 -0.089 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.594 -8.034 -1.546 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.533 -7.309 -2.322 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -2.054 -7.994 -3.956 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.074 -7.273 -4.732 1.00 0.00 H new ATOM 0 HH TYR A 27 -1.188 -7.285 -5.993 1.00 0.00 H new ATOM 407 N LYS A 28 2.708 -8.703 1.865 1.00 0.00 N ATOM 408 CA LYS A 28 3.355 -8.586 3.168 1.00 0.00 C ATOM 409 C LYS A 28 2.698 -7.486 3.991 1.00 0.00 C ATOM 410 O LYS A 28 2.402 -7.669 5.170 1.00 0.00 O ATOM 411 CB LYS A 28 4.847 -8.294 2.997 1.00 0.00 C ATOM 412 CG LYS A 28 5.629 -9.459 2.418 1.00 0.00 C ATOM 413 CD LYS A 28 7.073 -9.082 2.135 1.00 0.00 C ATOM 414 CE LYS A 28 7.890 -10.293 1.709 1.00 0.00 C ATOM 415 NZ LYS A 28 7.314 -10.966 0.513 1.00 0.00 N ATOM 0 H LYS A 28 3.324 -8.523 1.072 1.00 0.00 H new ATOM 0 HA LYS A 28 3.241 -9.533 3.696 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.967 -7.427 2.347 1.00 0.00 H new ATOM 0 HB3 LYS A 28 5.270 -8.028 3.965 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.602 -10.297 3.114 1.00 0.00 H new ATOM 0 HG3 LYS A 28 5.153 -9.794 1.496 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.106 -8.325 1.351 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.516 -8.638 3.026 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.912 -9.982 1.492 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.941 -11.003 2.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.084 -11.308 -0.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.729 -11.771 0.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.727 -10.290 -0.016 1.00 0.00 H new ATOM 429 N GLY A 29 2.459 -6.353 3.353 1.00 0.00 N ATOM 430 CA GLY A 29 1.828 -5.240 4.022 1.00 0.00 C ATOM 431 C GLY A 29 1.605 -4.080 3.083 1.00 0.00 C ATOM 432 O GLY A 29 1.478 -4.277 1.876 1.00 0.00 O ATOM 0 H GLY A 29 2.694 -6.185 2.375 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.873 -5.560 4.439 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.449 -4.918 4.858 1.00 0.00 H new ATOM 436 N GLY A 30 1.583 -2.874 3.624 1.00 0.00 N ATOM 437 CA GLY A 30 1.389 -1.693 2.811 1.00 0.00 C ATOM 438 C GLY A 30 2.097 -0.497 3.402 1.00 0.00 C ATOM 439 O GLY A 30 2.056 -0.288 4.613 1.00 0.00 O ATOM 0 H GLY A 30 1.697 -2.690 4.621 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.762 -1.877 1.803 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.324 -1.481 2.723 1.00 0.00 H new ATOM 443 N HIS A 31 2.768 0.272 2.557 1.00 0.00 N ATOM 444 CA HIS A 31 3.513 1.443 3.021 1.00 0.00 C ATOM 445 C HIS A 31 2.594 2.603 3.359 1.00 0.00 C ATOM 446 O HIS A 31 2.847 3.332 4.317 1.00 0.00 O ATOM 447 CB HIS A 31 4.517 1.938 1.975 1.00 0.00 C ATOM 448 CG HIS A 31 5.484 0.910 1.493 1.00 0.00 C ATOM 449 ND1 HIS A 31 6.126 0.024 2.321 1.00 0.00 N ATOM 450 CD2 HIS A 31 5.923 0.643 0.247 1.00 0.00 C ATOM 451 CE1 HIS A 31 6.914 -0.747 1.602 1.00 0.00 C ATOM 452 NE2 HIS A 31 6.811 -0.395 0.338 1.00 0.00 N ATOM 0 H HIS A 31 2.815 0.111 1.551 1.00 0.00 H new ATOM 0 HA HIS A 31 4.041 1.113 3.915 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.965 2.326 1.119 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.077 2.772 2.397 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.628 1.154 -0.658 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.541 -1.538 1.986 1.00 0.00 H new ATOM 0 HE2 HIS A 31 7.309 -0.823 -0.442 1.00 0.00 H new ATOM 461 N CYS A 32 1.569 2.802 2.524 1.00 0.00 N ATOM 462 CA CYS A 32 0.622 3.919 2.667 1.00 0.00 C ATOM 463 C CYS A 32 1.275 5.215 2.185 1.00 0.00 C ATOM 464 O CYS A 32 0.635 6.055 1.553 1.00 0.00 O ATOM 465 CB CYS A 32 0.119 4.065 4.112 1.00 0.00 C ATOM 466 SG CYS A 32 -0.835 5.588 4.435 1.00 0.00 S ATOM 0 H CYS A 32 1.370 2.195 1.729 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.249 3.704 2.048 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.503 3.204 4.355 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.976 4.039 4.785 1.00 0.00 H new ATOM 542 N VAL A 38 1.709 8.871 -1.691 1.00 0.00 N ATOM 543 CA VAL A 38 0.337 9.003 -1.241 1.00 0.00 C ATOM 544 C VAL A 38 -0.410 7.719 -1.563 1.00 0.00 C ATOM 545 O VAL A 38 -1.307 7.287 -0.831 1.00 0.00 O ATOM 546 CB VAL A 38 -0.351 10.199 -1.913 1.00 0.00 C ATOM 547 CG1 VAL A 38 -1.779 10.355 -1.426 1.00 0.00 C ATOM 548 CG2 VAL A 38 0.442 11.472 -1.669 1.00 0.00 C ATOM 0 HA VAL A 38 0.330 9.178 -0.165 1.00 0.00 H new ATOM 0 HB VAL A 38 -0.385 10.011 -2.986 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -2.240 11.210 -1.920 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -2.344 9.453 -1.660 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -1.780 10.514 -0.348 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -0.059 12.311 -2.152 1.00 0.00 H new ATOM 0 HG22 VAL A 38 0.510 11.658 -0.597 1.00 0.00 H new ATOM 0 HG23 VAL A 38 1.444 11.361 -2.083 1.00 0.00 H new ATOM 558 N ASN A 39 -0.007 7.109 -2.667 1.00 0.00 N ATOM 559 CA ASN A 39 -0.590 5.862 -3.121 1.00 0.00 C ATOM 560 C ASN A 39 -0.282 4.737 -2.145 1.00 0.00 C ATOM 561 O ASN A 39 0.799 4.687 -1.558 1.00 0.00 O ATOM 562 CB ASN A 39 -0.053 5.493 -4.505 1.00 0.00 C ATOM 563 CG ASN A 39 -0.512 6.448 -5.591 1.00 0.00 C ATOM 564 OD1 ASN A 39 -1.712 6.606 -5.831 1.00 0.00 O ATOM 565 ND2 ASN A 39 0.436 7.080 -6.265 1.00 0.00 N ATOM 0 H ASN A 39 0.733 7.467 -3.271 1.00 0.00 H new ATOM 0 HA ASN A 39 -1.670 5.998 -3.178 1.00 0.00 H new ATOM 0 HB2 ASN A 39 1.037 5.482 -4.475 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -0.376 4.483 -4.757 1.00 0.00 H new ATOM 0 HD21 ASN A 39 0.185 7.725 -7.014 1.00 0.00 H new ATOM 0 HD22 ASN A 39 1.417 6.922 -6.035 1.00 0.00 H new ATOM 572 N CYS A 40 -1.223 3.825 -1.990 1.00 0.00 N ATOM 573 CA CYS A 40 -1.034 2.688 -1.109 1.00 0.00 C ATOM 574 C CYS A 40 -0.184 1.643 -1.817 1.00 0.00 C ATOM 575 O CYS A 40 -0.644 0.984 -2.753 1.00 0.00 O ATOM 576 CB CYS A 40 -2.384 2.094 -0.696 1.00 0.00 C ATOM 577 SG CYS A 40 -2.262 0.548 0.263 1.00 0.00 S ATOM 0 H CYS A 40 -2.126 3.849 -2.463 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.523 3.016 -0.204 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.927 2.832 -0.106 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.975 1.906 -1.593 1.00 0.00 H new ATOM 582 N TRP A 41 1.064 1.517 -1.389 1.00 0.00 N ATOM 583 CA TRP A 41 1.979 0.565 -1.999 1.00 0.00 C ATOM 584 C TRP A 41 2.022 -0.733 -1.214 1.00 0.00 C ATOM 585 O TRP A 41 2.456 -0.754 -0.058 1.00 0.00 O ATOM 586 CB TRP A 41 3.390 1.149 -2.098 1.00 0.00 C ATOM 587 CG TRP A 41 3.464 2.372 -2.958 1.00 0.00 C ATOM 588 CD1 TRP A 41 3.424 3.676 -2.554 1.00 0.00 C ATOM 589 CD2 TRP A 41 3.566 2.398 -4.384 1.00 0.00 C ATOM 590 NE1 TRP A 41 3.510 4.509 -3.643 1.00 0.00 N ATOM 591 CE2 TRP A 41 3.597 3.747 -4.777 1.00 0.00 C ATOM 592 CE3 TRP A 41 3.642 1.408 -5.364 1.00 0.00 C ATOM 593 CZ2 TRP A 41 3.697 4.131 -6.112 1.00 0.00 C ATOM 594 CZ3 TRP A 41 3.741 1.789 -6.686 1.00 0.00 C ATOM 595 CH2 TRP A 41 3.769 3.140 -7.051 1.00 0.00 C ATOM 0 H TRP A 41 1.465 2.060 -0.624 1.00 0.00 H new ATOM 0 HA TRP A 41 1.609 0.357 -3.003 1.00 0.00 H new ATOM 0 HB2 TRP A 41 3.745 1.395 -1.097 1.00 0.00 H new ATOM 0 HB3 TRP A 41 4.063 0.390 -2.498 1.00 0.00 H new ATOM 0 HD1 TRP A 41 3.337 4.004 -1.529 1.00 0.00 H new ATOM 0 HE1 TRP A 41 3.509 5.529 -3.612 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.624 0.363 -5.093 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 3.717 5.173 -6.395 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 3.798 1.031 -7.453 1.00 0.00 H new ATOM 0 HH2 TRP A 41 3.849 3.405 -8.095 1.00 0.00 H new ATOM 606 N CYS A 42 1.588 -1.808 -1.850 1.00 0.00 N ATOM 607 CA CYS A 42 1.590 -3.118 -1.224 1.00 0.00 C ATOM 608 C CYS A 42 2.993 -3.704 -1.230 1.00 0.00 C ATOM 609 O CYS A 42 3.648 -3.748 -2.275 1.00 0.00 O ATOM 610 CB CYS A 42 0.634 -4.060 -1.955 1.00 0.00 C ATOM 611 SG CYS A 42 -1.121 -3.613 -1.793 1.00 0.00 S ATOM 0 H CYS A 42 1.228 -1.798 -2.804 1.00 0.00 H new ATOM 0 HA CYS A 42 1.256 -3.006 -0.193 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.897 -4.077 -3.013 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.776 -5.071 -1.574 1.00 0.00 H new ATOM 616 N GLU A 43 3.446 -4.154 -0.069 1.00 0.00 N ATOM 617 CA GLU A 43 4.768 -4.744 0.059 1.00 0.00 C ATOM 618 C GLU A 43 4.801 -6.101 -0.629 1.00 0.00 C ATOM 619 O GLU A 43 4.079 -7.021 -0.239 1.00 0.00 O ATOM 620 CB GLU A 43 5.142 -4.892 1.532 1.00 0.00 C ATOM 621 CG GLU A 43 5.083 -3.588 2.309 1.00 0.00 C ATOM 622 CD GLU A 43 5.420 -3.760 3.775 1.00 0.00 C ATOM 623 OE1 GLU A 43 5.748 -4.890 4.192 1.00 0.00 O ATOM 624 OE2 GLU A 43 5.354 -2.762 4.522 1.00 0.00 O ATOM 0 H GLU A 43 2.914 -4.121 0.801 1.00 0.00 H new ATOM 0 HA GLU A 43 5.494 -4.087 -0.420 1.00 0.00 H new ATOM 0 HB2 GLU A 43 4.471 -5.613 1.998 1.00 0.00 H new ATOM 0 HB3 GLU A 43 6.149 -5.302 1.603 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.776 -2.874 1.864 1.00 0.00 H new ATOM 0 HG3 GLU A 43 4.084 -3.162 2.219 1.00 0.00 H new ATOM 631 N THR A 44 5.634 -6.216 -1.649 1.00 0.00 N ATOM 632 CA THR A 44 5.762 -7.451 -2.396 1.00 0.00 C ATOM 633 C THR A 44 6.668 -8.440 -1.670 1.00 0.00 C ATOM 634 O THR A 44 6.258 -9.608 -1.493 1.00 0.00 O ATOM 635 CB THR A 44 6.300 -7.178 -3.814 1.00 0.00 C ATOM 636 OG1 THR A 44 7.174 -6.038 -3.797 1.00 0.00 O ATOM 637 CG2 THR A 44 5.156 -6.931 -4.785 1.00 0.00 C ATOM 638 OXT THR A 44 7.779 -8.043 -1.261 1.00 0.00 O ATOM 0 H THR A 44 6.235 -5.461 -1.979 1.00 0.00 H new ATOM 0 HA THR A 44 4.769 -7.893 -2.479 1.00 0.00 H new ATOM 0 HB THR A 44 6.856 -8.056 -4.145 1.00 0.00 H new ATOM 0 HG1 THR A 44 7.751 -6.056 -4.589 1.00 0.00 H new ATOM 0 HG21 THR A 44 5.558 -6.740 -5.780 1.00 0.00 H new ATOM 0 HG22 THR A 44 4.510 -7.808 -4.817 1.00 0.00 H new ATOM 0 HG23 THR A 44 4.579 -6.067 -4.455 1.00 0.00 H new