USER MOD reduce.3.24.130724 H: found=0, std=0, add=390, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 389 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 1 ARG N :NH3+ -141:sc= -0.399 (180deg=-2.22!) USER MOD Single : A 5 LYS NZ :NH3+ -171:sc= -0.0184 (180deg=-0.128) USER MOD Single : A 6 SER OG : rot -70:sc= 0.914 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 158:sc= -0.0859 (180deg=-0.559) USER MOD Single : A 11 GLN : amide:sc= -0.996! C(o=-1!,f=-2.6!) USER MOD Single : A 14 GLN :FLIP amide:sc= -0.165 F(o=-1.1,f=-0.17) USER MOD Single : A 18 GLN :FLIP amide:sc= 0 F(o=-0.74,f=0) USER MOD Single : A 19 SER OG : rot 70:sc= 0.472 USER MOD Single : A 21 GLN : amide:sc= -0.187 K(o=-0.19,f=-3.5) USER MOD Single : A 22 GLN :FLIP amide:sc= 0 F(o=-0.79,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.55 X(o=-0.55,f=-0.1) USER MOD Single : A 27 GLN : amide:sc= -0.0501 X(o=-0.05,f=-0.067) USER MOD Single : A 30 GLN :FLIP amide:sc= -0.0033 F(o=-1,f=-0.0033) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.5) USER MOD Single : A 34 GLN :FLIP amide:sc= -0.149 F(o=-2.6!,f=-0.15) USER MOD Single : A 35 GLN : amide:sc= -0.145 X(o=-0.15,f=-0.19) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 GLN : amide:sc= -0.398 K(o=-0.4,f=-2) USER MOD Single : A 44 HIS : no HD1:sc= -0.194 X(o=-0.19,f=-0.072) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 9.099 -1.457 -13.792 1.00 0.00 N ATOM 2 CA ARG A 1 9.317 -0.122 -14.349 1.00 0.00 C ATOM 3 C ARG A 1 8.160 0.761 -13.983 1.00 0.00 C ATOM 4 O ARG A 1 7.040 0.552 -14.455 1.00 0.00 O ATOM 5 CB ARG A 1 9.464 -0.110 -15.895 1.00 0.00 C ATOM 6 CG ARG A 1 10.710 -0.777 -16.506 1.00 0.00 C ATOM 7 CD ARG A 1 10.719 -2.289 -16.358 1.00 0.00 C ATOM 8 NE ARG A 1 9.497 -2.910 -16.895 1.00 0.00 N ATOM 9 CZ ARG A 1 9.293 -4.229 -17.011 1.00 0.00 C ATOM 10 NH1 ARG A 1 10.265 -5.088 -16.704 1.00 0.00 N ATOM 11 NH2 ARG A 1 8.114 -4.689 -17.436 1.00 0.00 N ATOM 0 H1 ARG A 1 10.001 -1.838 -13.441 1.00 0.00 H new ATOM 0 H2 ARG A 1 8.419 -1.399 -13.008 1.00 0.00 H new ATOM 0 H3 ARG A 1 8.723 -2.084 -14.531 1.00 0.00 H new ATOM 0 HA ARG A 1 10.255 0.238 -13.927 1.00 0.00 H new ATOM 0 HB2 ARG A 1 8.584 -0.594 -16.318 1.00 0.00 H new ATOM 0 HB3 ARG A 1 9.445 0.929 -16.225 1.00 0.00 H new ATOM 0 HG2 ARG A 1 10.767 -0.523 -17.564 1.00 0.00 H new ATOM 0 HG3 ARG A 1 11.602 -0.368 -16.031 1.00 0.00 H new ATOM 0 HD2 ARG A 1 11.588 -2.697 -16.874 1.00 0.00 H new ATOM 0 HD3 ARG A 1 10.823 -2.548 -15.304 1.00 0.00 H new ATOM 0 HE ARG A 1 8.749 -2.289 -17.202 1.00 0.00 H new ATOM 0 HH11 ARG A 1 11.168 -4.742 -16.379 1.00 0.00 H new ATOM 0 HH12 ARG A 1 10.106 -6.092 -16.794 1.00 0.00 H new ATOM 0 HH21 ARG A 1 7.367 -4.036 -17.673 1.00 0.00 H new ATOM 0 HH22 ARG A 1 7.960 -5.693 -17.524 1.00 0.00 H new ATOM 27 N GLY A 2 8.429 1.722 -13.133 1.00 0.00 N ATOM 28 CA GLY A 2 7.431 2.671 -12.704 1.00 0.00 C ATOM 29 C GLY A 2 6.213 2.028 -12.045 1.00 0.00 C ATOM 30 O GLY A 2 5.102 2.116 -12.592 1.00 0.00 O ATOM 0 H GLY A 2 9.349 1.868 -12.718 1.00 0.00 H new ATOM 0 HA2 GLY A 2 7.886 3.370 -12.002 1.00 0.00 H new ATOM 0 HA3 GLY A 2 7.102 3.253 -13.565 1.00 0.00 H new ATOM 34 N PRO A 3 6.378 1.353 -10.887 1.00 0.00 N ATOM 35 CA PRO A 3 5.259 0.771 -10.165 1.00 0.00 C ATOM 36 C PRO A 3 4.556 1.852 -9.354 1.00 0.00 C ATOM 37 O PRO A 3 5.060 2.981 -9.244 1.00 0.00 O ATOM 38 CB PRO A 3 5.936 -0.229 -9.228 1.00 0.00 C ATOM 39 CG PRO A 3 7.252 0.392 -8.933 1.00 0.00 C ATOM 40 CD PRO A 3 7.658 1.122 -10.180 1.00 0.00 C ATOM 0 HA PRO A 3 4.509 0.316 -10.812 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.354 -0.382 -8.319 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.052 -1.204 -9.701 1.00 0.00 H new ATOM 0 HG2 PRO A 3 7.179 1.076 -8.087 1.00 0.00 H new ATOM 0 HG3 PRO A 3 7.989 -0.366 -8.668 1.00 0.00 H new ATOM 0 HD2 PRO A 3 8.162 2.060 -9.948 1.00 0.00 H new ATOM 0 HD3 PRO A 3 8.347 0.531 -10.783 1.00 0.00 H new ATOM 48 N ASP A 4 3.409 1.557 -8.823 1.00 0.00 N ATOM 49 CA ASP A 4 2.716 2.537 -8.019 1.00 0.00 C ATOM 50 C ASP A 4 3.100 2.333 -6.570 1.00 0.00 C ATOM 51 O ASP A 4 3.581 1.254 -6.188 1.00 0.00 O ATOM 52 CB ASP A 4 1.201 2.417 -8.176 1.00 0.00 C ATOM 53 CG ASP A 4 0.449 3.611 -7.632 1.00 0.00 C ATOM 54 OD1 ASP A 4 0.120 3.626 -6.429 1.00 0.00 O ATOM 55 OD2 ASP A 4 0.177 4.550 -8.397 1.00 0.00 O ATOM 0 H ASP A 4 2.932 0.661 -8.925 1.00 0.00 H new ATOM 0 HA ASP A 4 3.004 3.534 -8.353 1.00 0.00 H new ATOM 0 HB2 ASP A 4 0.960 2.295 -9.232 1.00 0.00 H new ATOM 0 HB3 ASP A 4 0.859 1.517 -7.665 1.00 0.00 H new ATOM 60 N LYS A 5 2.854 3.319 -5.767 1.00 0.00 N ATOM 61 CA LYS A 5 3.192 3.292 -4.365 1.00 0.00 C ATOM 62 C LYS A 5 2.280 2.321 -3.646 1.00 0.00 C ATOM 63 O LYS A 5 2.718 1.562 -2.769 1.00 0.00 O ATOM 64 CB LYS A 5 3.032 4.680 -3.779 1.00 0.00 C ATOM 65 CG LYS A 5 3.905 5.750 -4.430 1.00 0.00 C ATOM 66 CD LYS A 5 5.397 5.543 -4.172 1.00 0.00 C ATOM 67 CE LYS A 5 5.731 5.525 -2.684 1.00 0.00 C ATOM 68 NZ LYS A 5 5.249 6.730 -1.980 1.00 0.00 N ATOM 0 H LYS A 5 2.405 4.185 -6.065 1.00 0.00 H new ATOM 0 HA LYS A 5 4.226 2.970 -4.244 1.00 0.00 H new ATOM 0 HB2 LYS A 5 1.988 4.979 -3.867 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.263 4.639 -2.715 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.725 5.753 -5.505 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.610 6.730 -4.055 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.715 4.604 -4.625 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.961 6.338 -4.659 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.289 4.640 -2.227 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.811 5.443 -2.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.630 6.743 -1.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.567 7.580 -2.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.210 6.718 -1.943 1.00 0.00 H new ATOM 82 N SER A 6 1.029 2.307 -4.052 1.00 0.00 N ATOM 83 CA SER A 6 0.054 1.412 -3.496 1.00 0.00 C ATOM 84 C SER A 6 0.382 -0.020 -3.900 1.00 0.00 C ATOM 85 O SER A 6 0.110 -0.975 -3.163 1.00 0.00 O ATOM 86 CB SER A 6 -1.327 1.813 -3.993 1.00 0.00 C ATOM 87 OG SER A 6 -1.620 3.161 -3.623 1.00 0.00 O ATOM 0 H SER A 6 0.664 2.921 -4.780 1.00 0.00 H new ATOM 0 HA SER A 6 0.069 1.471 -2.408 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.374 1.709 -5.077 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.079 1.143 -3.575 1.00 0.00 H new ATOM 0 HG SER A 6 -1.755 3.212 -2.654 1.00 0.00 H new ATOM 93 N TYR A 7 1.028 -0.156 -5.058 1.00 0.00 N ATOM 94 CA TYR A 7 1.399 -1.451 -5.576 1.00 0.00 C ATOM 95 C TYR A 7 2.544 -2.002 -4.756 1.00 0.00 C ATOM 96 O TYR A 7 2.625 -3.196 -4.538 1.00 0.00 O ATOM 97 CB TYR A 7 1.757 -1.369 -7.064 1.00 0.00 C ATOM 98 CG TYR A 7 1.791 -2.718 -7.753 1.00 0.00 C ATOM 99 CD1 TYR A 7 2.970 -3.425 -7.896 1.00 0.00 C ATOM 100 CD2 TYR A 7 0.623 -3.282 -8.248 1.00 0.00 C ATOM 101 CE1 TYR A 7 2.987 -4.664 -8.517 1.00 0.00 C ATOM 102 CE2 TYR A 7 0.628 -4.510 -8.868 1.00 0.00 C ATOM 103 CZ TYR A 7 1.807 -5.201 -9.001 1.00 0.00 C ATOM 104 OH TYR A 7 1.807 -6.438 -9.622 1.00 0.00 O ATOM 0 H TYR A 7 1.302 0.627 -5.651 1.00 0.00 H new ATOM 0 HA TYR A 7 0.550 -2.130 -5.495 1.00 0.00 H new ATOM 0 HB2 TYR A 7 1.033 -0.730 -7.569 1.00 0.00 H new ATOM 0 HB3 TYR A 7 2.731 -0.891 -7.169 1.00 0.00 H new ATOM 0 HD1 TYR A 7 3.891 -3.006 -7.518 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.309 -2.746 -8.144 1.00 0.00 H new ATOM 0 HE1 TYR A 7 3.915 -5.207 -8.622 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.292 -4.929 -9.249 1.00 0.00 H new ATOM 0 HH TYR A 7 0.895 -6.664 -9.900 1.00 0.00 H new ATOM 114 N LYS A 8 3.407 -1.117 -4.278 1.00 0.00 N ATOM 115 CA LYS A 8 4.488 -1.512 -3.389 1.00 0.00 C ATOM 116 C LYS A 8 3.917 -2.055 -2.090 1.00 0.00 C ATOM 117 O LYS A 8 4.324 -3.116 -1.613 1.00 0.00 O ATOM 118 CB LYS A 8 5.409 -0.338 -3.074 1.00 0.00 C ATOM 119 CG LYS A 8 6.299 0.103 -4.210 1.00 0.00 C ATOM 120 CD LYS A 8 7.288 -0.988 -4.579 1.00 0.00 C ATOM 121 CE LYS A 8 8.342 -0.481 -5.537 1.00 0.00 C ATOM 122 NZ LYS A 8 9.151 0.603 -4.940 1.00 0.00 N ATOM 0 H LYS A 8 3.379 -0.120 -4.492 1.00 0.00 H new ATOM 0 HA LYS A 8 5.068 -2.283 -3.896 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.798 0.509 -2.762 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.037 -0.607 -2.225 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.690 0.355 -5.078 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.838 1.007 -3.925 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.767 -1.366 -3.676 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.756 -1.825 -5.032 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.995 -1.304 -5.828 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.862 -0.118 -6.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 10.062 0.671 -5.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.641 1.505 -5.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.320 0.397 -3.935 1.00 0.00 H new ATOM 136 N ARG A 9 2.946 -1.326 -1.542 1.00 0.00 N ATOM 137 CA ARG A 9 2.277 -1.723 -0.309 1.00 0.00 C ATOM 138 C ARG A 9 1.570 -3.055 -0.504 1.00 0.00 C ATOM 139 O ARG A 9 1.535 -3.894 0.405 1.00 0.00 O ATOM 140 CB ARG A 9 1.277 -0.655 0.156 1.00 0.00 C ATOM 141 CG ARG A 9 1.892 0.699 0.476 1.00 0.00 C ATOM 142 CD ARG A 9 2.986 0.600 1.540 1.00 0.00 C ATOM 143 NE ARG A 9 2.506 0.013 2.800 1.00 0.00 N ATOM 144 CZ ARG A 9 3.279 -0.259 3.860 1.00 0.00 C ATOM 145 NH1 ARG A 9 4.563 0.062 3.851 1.00 0.00 N ATOM 146 NH2 ARG A 9 2.761 -0.836 4.938 1.00 0.00 N ATOM 0 H ARG A 9 2.605 -0.450 -1.938 1.00 0.00 H new ATOM 0 HA ARG A 9 3.036 -1.829 0.466 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.523 -0.522 -0.620 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.761 -1.022 1.043 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.310 1.130 -0.434 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.112 1.378 0.821 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.808 -0.003 1.154 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.385 1.595 1.737 1.00 0.00 H new ATOM 0 HE ARG A 9 1.512 -0.203 2.872 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.969 0.519 3.034 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.147 -0.147 4.661 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.770 -1.075 4.962 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.355 -1.041 5.742 1.00 0.00 H new ATOM 160 N LEU A 10 1.024 -3.244 -1.691 1.00 0.00 N ATOM 161 CA LEU A 10 0.374 -4.478 -2.053 1.00 0.00 C ATOM 162 C LEU A 10 1.363 -5.635 -2.029 1.00 0.00 C ATOM 163 O LEU A 10 1.077 -6.680 -1.442 1.00 0.00 O ATOM 164 CB LEU A 10 -0.271 -4.368 -3.432 1.00 0.00 C ATOM 165 CG LEU A 10 -0.902 -5.649 -3.962 1.00 0.00 C ATOM 166 CD1 LEU A 10 -1.999 -6.136 -3.030 1.00 0.00 C ATOM 167 CD2 LEU A 10 -1.419 -5.446 -5.372 1.00 0.00 C ATOM 0 H LEU A 10 1.022 -2.540 -2.429 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.408 -4.672 -1.319 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.037 -3.594 -3.395 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.485 -4.035 -4.143 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.135 -6.423 -3.998 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.435 -7.052 -3.429 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.578 -6.334 -2.044 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.772 -5.372 -2.947 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.866 -6.372 -5.733 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.170 -4.656 -5.374 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.593 -5.163 -6.025 1.00 0.00 H new ATOM 179 N GLN A 11 2.525 -5.432 -2.658 1.00 0.00 N ATOM 180 CA GLN A 11 3.592 -6.442 -2.702 1.00 0.00 C ATOM 181 C GLN A 11 3.952 -6.863 -1.301 1.00 0.00 C ATOM 182 O GLN A 11 3.952 -8.050 -0.978 1.00 0.00 O ATOM 183 CB GLN A 11 4.847 -5.896 -3.373 1.00 0.00 C ATOM 184 CG GLN A 11 4.670 -5.424 -4.788 1.00 0.00 C ATOM 185 CD GLN A 11 5.952 -4.876 -5.372 1.00 0.00 C ATOM 186 OE1 GLN A 11 7.058 -5.318 -5.035 1.00 0.00 O ATOM 187 NE2 GLN A 11 5.824 -3.892 -6.212 1.00 0.00 N ATOM 0 H GLN A 11 2.754 -4.568 -3.149 1.00 0.00 H new ATOM 0 HA GLN A 11 3.220 -7.290 -3.277 1.00 0.00 H new ATOM 0 HB2 GLN A 11 5.225 -5.066 -2.776 1.00 0.00 H new ATOM 0 HB3 GLN A 11 5.612 -6.672 -3.360 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.317 -6.251 -5.404 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.900 -4.653 -4.818 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.895 -3.555 -6.465 1.00 0.00 H new ATOM 0 HE22 GLN A 11 6.652 -3.457 -6.618 1.00 0.00 H new ATOM 196 N GLU A 12 4.227 -5.868 -0.470 1.00 0.00 N ATOM 197 CA GLU A 12 4.565 -6.078 0.921 1.00 0.00 C ATOM 198 C GLU A 12 3.495 -6.880 1.629 1.00 0.00 C ATOM 199 O GLU A 12 3.789 -7.900 2.240 1.00 0.00 O ATOM 200 CB GLU A 12 4.763 -4.742 1.619 1.00 0.00 C ATOM 201 CG GLU A 12 5.965 -3.970 1.126 1.00 0.00 C ATOM 202 CD GLU A 12 7.254 -4.690 1.416 1.00 0.00 C ATOM 203 OE1 GLU A 12 7.799 -4.523 2.516 1.00 0.00 O ATOM 204 OE2 GLU A 12 7.752 -5.428 0.555 1.00 0.00 O ATOM 0 H GLU A 12 4.220 -4.887 -0.749 1.00 0.00 H new ATOM 0 HA GLU A 12 5.495 -6.645 0.960 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.870 -4.133 1.479 1.00 0.00 H new ATOM 0 HB3 GLU A 12 4.867 -4.914 2.690 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.875 -3.806 0.052 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.984 -2.988 1.598 1.00 0.00 H new ATOM 211 N CYS A 13 2.253 -6.451 1.486 1.00 0.00 N ATOM 212 CA CYS A 13 1.144 -7.097 2.151 1.00 0.00 C ATOM 213 C CYS A 13 1.004 -8.549 1.710 1.00 0.00 C ATOM 214 O CYS A 13 0.926 -9.453 2.557 1.00 0.00 O ATOM 215 CB CYS A 13 -0.164 -6.328 1.945 1.00 0.00 C ATOM 216 SG CYS A 13 -1.561 -6.956 2.950 1.00 0.00 S ATOM 0 H CYS A 13 1.990 -5.651 0.910 1.00 0.00 H new ATOM 0 HA CYS A 13 1.360 -7.093 3.219 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.001 -5.278 2.187 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.438 -6.373 0.891 1.00 0.00 H new ATOM 221 N GLN A 14 1.045 -8.788 0.392 1.00 0.00 N ATOM 222 CA GLN A 14 0.904 -10.133 -0.129 1.00 0.00 C ATOM 223 C GLN A 14 2.040 -11.016 0.344 1.00 0.00 C ATOM 224 O GLN A 14 1.802 -12.119 0.804 1.00 0.00 O ATOM 225 CB GLN A 14 0.796 -10.166 -1.660 1.00 0.00 C ATOM 226 CG GLN A 14 -0.400 -9.414 -2.222 1.00 0.00 C ATOM 227 CD GLN A 14 -0.581 -9.623 -3.716 1.00 0.00 C ATOM 228 OE1 GLN A 14 0.082 -8.824 -4.516 1.00 0.00 O flip ATOM 229 NE2 GLN A 14 -1.295 -10.538 -4.144 1.00 0.00 N flip ATOM 0 H GLN A 14 1.174 -8.067 -0.318 1.00 0.00 H new ATOM 0 HA GLN A 14 -0.035 -10.524 0.264 1.00 0.00 H new ATOM 0 HB2 GLN A 14 1.707 -9.745 -2.085 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.742 -11.205 -1.986 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.302 -9.737 -1.703 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.281 -8.349 -2.021 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.797 -11.141 -3.492 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.382 -10.690 -5.149 1.00 0.00 H new ATOM 238 N ARG A 15 3.264 -10.501 0.285 1.00 0.00 N ATOM 239 CA ARG A 15 4.442 -11.246 0.720 1.00 0.00 C ATOM 240 C ARG A 15 4.417 -11.576 2.199 1.00 0.00 C ATOM 241 O ARG A 15 4.826 -12.667 2.600 1.00 0.00 O ATOM 242 CB ARG A 15 5.719 -10.541 0.334 1.00 0.00 C ATOM 243 CG ARG A 15 5.938 -10.577 -1.155 1.00 0.00 C ATOM 244 CD ARG A 15 7.278 -10.032 -1.535 1.00 0.00 C ATOM 245 NE ARG A 15 7.405 -8.591 -1.286 1.00 0.00 N ATOM 246 CZ ARG A 15 7.675 -7.672 -2.224 1.00 0.00 C ATOM 247 NH1 ARG A 15 7.739 -8.021 -3.507 1.00 0.00 N ATOM 248 NH2 ARG A 15 7.846 -6.403 -1.887 1.00 0.00 N ATOM 0 H ARG A 15 3.467 -9.564 -0.062 1.00 0.00 H new ATOM 0 HA ARG A 15 4.413 -12.198 0.191 1.00 0.00 H new ATOM 0 HB2 ARG A 15 5.681 -9.506 0.673 1.00 0.00 H new ATOM 0 HB3 ARG A 15 6.563 -11.011 0.839 1.00 0.00 H new ATOM 0 HG2 ARG A 15 5.850 -11.604 -1.510 1.00 0.00 H new ATOM 0 HG3 ARG A 15 5.157 -10.000 -1.651 1.00 0.00 H new ATOM 0 HD2 ARG A 15 8.050 -10.561 -0.976 1.00 0.00 H new ATOM 0 HD3 ARG A 15 7.457 -10.229 -2.592 1.00 0.00 H new ATOM 0 HE ARG A 15 7.278 -8.265 -0.328 1.00 0.00 H new ATOM 0 HH11 ARG A 15 7.582 -8.991 -3.780 1.00 0.00 H new ATOM 0 HH12 ARG A 15 7.945 -7.318 -4.217 1.00 0.00 H new ATOM 0 HH21 ARG A 15 7.773 -6.121 -0.910 1.00 0.00 H new ATOM 0 HH22 ARG A 15 8.051 -5.708 -2.605 1.00 0.00 H new ATOM 262 N ARG A 16 3.900 -10.659 3.010 1.00 0.00 N ATOM 263 CA ARG A 16 3.756 -10.911 4.447 1.00 0.00 C ATOM 264 C ARG A 16 2.775 -12.045 4.662 1.00 0.00 C ATOM 265 O ARG A 16 3.007 -12.950 5.477 1.00 0.00 O ATOM 266 CB ARG A 16 3.312 -9.656 5.211 1.00 0.00 C ATOM 267 CG ARG A 16 4.306 -8.507 5.144 1.00 0.00 C ATOM 268 CD ARG A 16 3.823 -7.289 5.923 1.00 0.00 C ATOM 269 NE ARG A 16 3.785 -7.534 7.370 1.00 0.00 N ATOM 270 CZ ARG A 16 3.048 -6.853 8.259 1.00 0.00 C ATOM 271 NH1 ARG A 16 2.214 -5.898 7.861 1.00 0.00 N ATOM 272 NH2 ARG A 16 3.145 -7.138 9.554 1.00 0.00 N ATOM 0 H ARG A 16 3.575 -9.742 2.705 1.00 0.00 H new ATOM 0 HA ARG A 16 4.732 -11.191 4.843 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.356 -9.319 4.811 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.146 -9.919 6.256 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.266 -8.835 5.542 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.470 -8.230 4.103 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.480 -6.444 5.717 1.00 0.00 H new ATOM 0 HD3 ARG A 16 2.828 -7.010 5.577 1.00 0.00 H new ATOM 0 HE ARG A 16 4.370 -8.288 7.730 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.129 -5.676 6.869 1.00 0.00 H new ATOM 0 HH12 ARG A 16 1.659 -5.387 8.547 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.779 -7.873 9.868 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.586 -6.622 10.233 1.00 0.00 H new ATOM 286 N CYS A 17 1.717 -12.022 3.885 1.00 0.00 N ATOM 287 CA CYS A 17 0.725 -13.075 3.903 1.00 0.00 C ATOM 288 C CYS A 17 1.334 -14.397 3.461 1.00 0.00 C ATOM 289 O CYS A 17 1.014 -15.430 4.000 1.00 0.00 O ATOM 290 CB CYS A 17 -0.456 -12.736 3.002 1.00 0.00 C ATOM 291 SG CYS A 17 -1.455 -11.315 3.537 1.00 0.00 S ATOM 0 H CYS A 17 1.519 -11.273 3.222 1.00 0.00 H new ATOM 0 HA CYS A 17 0.368 -13.168 4.929 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.081 -12.539 1.998 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.104 -13.610 2.935 1.00 0.00 H new ATOM 296 N GLN A 18 2.234 -14.351 2.487 1.00 0.00 N ATOM 297 CA GLN A 18 2.886 -15.558 1.971 1.00 0.00 C ATOM 298 C GLN A 18 3.792 -16.183 3.020 1.00 0.00 C ATOM 299 O GLN A 18 4.078 -17.377 2.973 1.00 0.00 O ATOM 300 CB GLN A 18 3.686 -15.265 0.700 1.00 0.00 C ATOM 301 CG GLN A 18 2.859 -14.674 -0.417 1.00 0.00 C ATOM 302 CD GLN A 18 3.640 -14.422 -1.700 1.00 0.00 C ATOM 303 OE1 GLN A 18 4.602 -15.255 -2.005 1.00 0.00 O flip ATOM 304 NE2 GLN A 18 3.345 -13.486 -2.431 1.00 0.00 N flip ATOM 0 H GLN A 18 2.533 -13.488 2.033 1.00 0.00 H new ATOM 0 HA GLN A 18 2.096 -16.266 1.723 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.497 -14.578 0.942 1.00 0.00 H new ATOM 0 HB3 GLN A 18 4.146 -16.189 0.350 1.00 0.00 H new ATOM 0 HG2 GLN A 18 2.029 -15.346 -0.635 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.427 -13.733 -0.076 1.00 0.00 H new ATOM 0 HE21 GLN A 18 2.590 -12.852 -2.168 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.854 -13.340 -3.303 1.00 0.00 H new ATOM 313 N SER A 19 4.234 -15.383 3.956 1.00 0.00 N ATOM 314 CA SER A 19 5.067 -15.868 5.010 1.00 0.00 C ATOM 315 C SER A 19 4.206 -16.447 6.154 1.00 0.00 C ATOM 316 O SER A 19 4.344 -17.631 6.520 1.00 0.00 O ATOM 317 CB SER A 19 5.963 -14.728 5.517 1.00 0.00 C ATOM 318 OG SER A 19 6.686 -14.138 4.436 1.00 0.00 O ATOM 0 H SER A 19 4.025 -14.386 4.004 1.00 0.00 H new ATOM 0 HA SER A 19 5.700 -16.671 4.632 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.353 -13.971 6.010 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.660 -15.110 6.262 1.00 0.00 H new ATOM 0 HG SER A 19 6.068 -13.637 3.864 1.00 0.00 H new ATOM 324 N GLU A 20 3.286 -15.639 6.667 1.00 0.00 N ATOM 325 CA GLU A 20 2.486 -16.004 7.835 1.00 0.00 C ATOM 326 C GLU A 20 1.305 -16.912 7.509 1.00 0.00 C ATOM 327 O GLU A 20 0.807 -17.607 8.384 1.00 0.00 O ATOM 328 CB GLU A 20 1.967 -14.754 8.524 1.00 0.00 C ATOM 329 CG GLU A 20 3.049 -13.783 8.924 1.00 0.00 C ATOM 330 CD GLU A 20 2.505 -12.597 9.662 1.00 0.00 C ATOM 331 OE1 GLU A 20 2.498 -12.599 10.915 1.00 0.00 O ATOM 332 OE2 GLU A 20 2.066 -11.635 9.019 1.00 0.00 O ATOM 0 H GLU A 20 3.072 -14.716 6.289 1.00 0.00 H new ATOM 0 HA GLU A 20 3.153 -16.564 8.491 1.00 0.00 H new ATOM 0 HB2 GLU A 20 1.267 -14.249 7.859 1.00 0.00 H new ATOM 0 HB3 GLU A 20 1.408 -15.046 9.413 1.00 0.00 H new ATOM 0 HG2 GLU A 20 3.779 -14.294 9.551 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.576 -13.443 8.033 1.00 0.00 H new ATOM 339 N GLN A 21 0.850 -16.902 6.282 1.00 0.00 N ATOM 340 CA GLN A 21 -0.336 -17.656 5.926 1.00 0.00 C ATOM 341 C GLN A 21 -0.100 -18.612 4.772 1.00 0.00 C ATOM 342 O GLN A 21 0.850 -18.472 3.997 1.00 0.00 O ATOM 343 CB GLN A 21 -1.497 -16.711 5.575 1.00 0.00 C ATOM 344 CG GLN A 21 -1.947 -15.827 6.721 1.00 0.00 C ATOM 345 CD GLN A 21 -2.381 -16.640 7.917 1.00 0.00 C ATOM 346 OE1 GLN A 21 -2.866 -17.751 7.781 1.00 0.00 O ATOM 347 NE2 GLN A 21 -2.202 -16.103 9.082 1.00 0.00 N ATOM 0 H GLN A 21 1.276 -16.385 5.513 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.594 -18.251 6.802 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -1.196 -16.079 4.740 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.345 -17.306 5.235 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -1.133 -15.162 7.009 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -2.772 -15.196 6.391 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -1.793 -15.171 9.157 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -2.470 -16.612 9.925 1.00 0.00 H new ATOM 356 N GLN A 22 -0.979 -19.574 4.678 1.00 0.00 N ATOM 357 CA GLN A 22 -1.007 -20.554 3.620 1.00 0.00 C ATOM 358 C GLN A 22 -2.436 -21.015 3.462 1.00 0.00 C ATOM 359 O GLN A 22 -3.294 -20.643 4.283 1.00 0.00 O ATOM 360 CB GLN A 22 -0.081 -21.746 3.919 1.00 0.00 C ATOM 361 CG GLN A 22 -0.342 -22.425 5.256 1.00 0.00 C ATOM 362 CD GLN A 22 0.570 -23.610 5.530 1.00 0.00 C ATOM 363 OE1 GLN A 22 0.964 -24.324 4.503 1.00 0.00 O flip ATOM 364 NE2 GLN A 22 0.902 -23.889 6.675 1.00 0.00 N flip ATOM 0 H GLN A 22 -1.725 -19.703 5.362 1.00 0.00 H new ATOM 0 HA GLN A 22 -0.642 -20.105 2.696 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -0.190 -22.483 3.124 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.953 -21.402 3.896 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.221 -21.693 6.055 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.378 -22.761 5.286 1.00 0.00 H new ATOM 0 HE21 GLN A 22 0.580 -23.315 7.454 1.00 0.00 H new ATOM 0 HE22 GLN A 22 1.501 -24.696 6.850 1.00 0.00 H new ATOM 373 N GLY A 23 -2.701 -21.774 2.428 1.00 0.00 N ATOM 374 CA GLY A 23 -4.035 -22.298 2.190 1.00 0.00 C ATOM 375 C GLY A 23 -5.068 -21.208 1.962 1.00 0.00 C ATOM 376 O GLY A 23 -4.756 -20.142 1.383 1.00 0.00 O ATOM 0 H GLY A 23 -2.010 -22.048 1.730 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.011 -22.956 1.321 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.338 -22.906 3.042 1.00 0.00 H new ATOM 380 N GLN A 24 -6.265 -21.451 2.450 1.00 0.00 N ATOM 381 CA GLN A 24 -7.395 -20.557 2.301 1.00 0.00 C ATOM 382 C GLN A 24 -7.139 -19.243 3.027 1.00 0.00 C ATOM 383 O GLN A 24 -7.532 -18.177 2.547 1.00 0.00 O ATOM 384 CB GLN A 24 -8.668 -21.226 2.842 1.00 0.00 C ATOM 385 CG GLN A 24 -9.963 -20.457 2.605 1.00 0.00 C ATOM 386 CD GLN A 24 -10.253 -20.247 1.131 1.00 0.00 C ATOM 387 OE1 GLN A 24 -10.870 -21.088 0.481 1.00 0.00 O ATOM 388 NE2 GLN A 24 -9.852 -19.122 0.604 1.00 0.00 N ATOM 0 H GLN A 24 -6.486 -22.297 2.975 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.531 -20.341 1.241 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -8.762 -22.211 2.386 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -8.549 -21.381 3.914 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -10.792 -20.998 3.061 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -9.903 -19.489 3.102 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.342 -18.446 1.172 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.049 -18.919 -0.376 1.00 0.00 H new ATOM 397 N ARG A 25 -6.443 -19.317 4.160 1.00 0.00 N ATOM 398 CA ARG A 25 -6.125 -18.128 4.933 1.00 0.00 C ATOM 399 C ARG A 25 -5.211 -17.196 4.164 1.00 0.00 C ATOM 400 O ARG A 25 -5.336 -15.981 4.264 1.00 0.00 O ATOM 401 CB ARG A 25 -5.538 -18.459 6.290 1.00 0.00 C ATOM 402 CG ARG A 25 -6.505 -19.176 7.212 1.00 0.00 C ATOM 403 CD ARG A 25 -5.998 -19.177 8.634 1.00 0.00 C ATOM 404 NE ARG A 25 -4.678 -19.806 8.764 1.00 0.00 N ATOM 405 CZ ARG A 25 -4.036 -20.056 9.908 1.00 0.00 C ATOM 406 NH1 ARG A 25 -4.606 -19.784 11.070 1.00 0.00 N ATOM 407 NH2 ARG A 25 -2.822 -20.593 9.880 1.00 0.00 N ATOM 0 H ARG A 25 -6.091 -20.188 4.559 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.069 -17.613 5.109 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.653 -19.080 6.152 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.209 -17.537 6.769 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.480 -18.691 7.170 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.645 -20.202 6.871 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.944 -18.151 8.997 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.711 -19.703 9.269 1.00 0.00 H new ATOM 0 HE ARG A 25 -4.208 -20.077 7.901 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.542 -19.380 11.097 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.109 -19.978 11.940 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.382 -20.813 8.986 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.329 -20.785 10.752 1.00 0.00 H new ATOM 421 N LEU A 26 -4.307 -17.762 3.364 1.00 0.00 N ATOM 422 CA LEU A 26 -3.453 -16.950 2.511 1.00 0.00 C ATOM 423 C LEU A 26 -4.277 -16.265 1.459 1.00 0.00 C ATOM 424 O LEU A 26 -4.089 -15.075 1.211 1.00 0.00 O ATOM 425 CB LEU A 26 -2.326 -17.771 1.878 1.00 0.00 C ATOM 426 CG LEU A 26 -1.511 -17.107 0.747 1.00 0.00 C ATOM 427 CD1 LEU A 26 -0.905 -15.794 1.188 1.00 0.00 C ATOM 428 CD2 LEU A 26 -0.423 -18.037 0.272 1.00 0.00 C ATOM 0 H LEU A 26 -4.151 -18.767 3.292 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.979 -16.193 3.136 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.633 -18.057 2.669 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.759 -18.691 1.485 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.199 -16.901 -0.073 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.340 -15.359 0.364 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.699 -15.109 1.485 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.239 -15.966 2.033 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.144 -17.556 -0.525 1.00 0.00 H new ATOM 0 HD22 LEU A 26 0.244 -18.270 1.102 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.870 -18.957 -0.104 1.00 0.00 H new ATOM 440 N GLN A 27 -5.218 -17.005 0.882 1.00 0.00 N ATOM 441 CA GLN A 27 -6.106 -16.474 -0.144 1.00 0.00 C ATOM 442 C GLN A 27 -6.859 -15.270 0.406 1.00 0.00 C ATOM 443 O GLN A 27 -6.905 -14.226 -0.228 1.00 0.00 O ATOM 444 CB GLN A 27 -7.092 -17.547 -0.622 1.00 0.00 C ATOM 445 CG GLN A 27 -6.438 -18.792 -1.199 1.00 0.00 C ATOM 446 CD GLN A 27 -5.600 -18.504 -2.425 1.00 0.00 C ATOM 447 OE1 GLN A 27 -4.401 -18.215 -2.323 1.00 0.00 O ATOM 448 NE2 GLN A 27 -6.198 -18.601 -3.578 1.00 0.00 N ATOM 0 H GLN A 27 -5.386 -17.985 1.111 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.506 -16.163 -1.000 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.725 -17.840 0.216 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.745 -17.111 -1.378 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.810 -19.253 -0.436 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.211 -19.516 -1.456 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.188 -18.842 -3.620 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.676 -18.436 -4.439 1.00 0.00 H new ATOM 457 N GLU A 28 -7.399 -15.420 1.611 1.00 0.00 N ATOM 458 CA GLU A 28 -8.099 -14.345 2.292 1.00 0.00 C ATOM 459 C GLU A 28 -7.162 -13.184 2.589 1.00 0.00 C ATOM 460 O GLU A 28 -7.469 -12.037 2.290 1.00 0.00 O ATOM 461 CB GLU A 28 -8.690 -14.849 3.603 1.00 0.00 C ATOM 462 CG GLU A 28 -9.683 -15.971 3.439 1.00 0.00 C ATOM 463 CD GLU A 28 -10.834 -15.588 2.559 1.00 0.00 C ATOM 464 OE1 GLU A 28 -11.491 -14.569 2.829 1.00 0.00 O ATOM 465 OE2 GLU A 28 -11.115 -16.314 1.587 1.00 0.00 O ATOM 0 H GLU A 28 -7.362 -16.291 2.140 1.00 0.00 H new ATOM 0 HA GLU A 28 -8.896 -14.000 1.634 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -7.879 -15.187 4.248 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -9.178 -14.018 4.113 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -9.179 -16.840 3.016 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -10.060 -16.266 4.418 1.00 0.00 H new ATOM 472 N CYS A 29 -6.008 -13.504 3.158 1.00 0.00 N ATOM 473 CA CYS A 29 -5.028 -12.506 3.568 1.00 0.00 C ATOM 474 C CYS A 29 -4.612 -11.627 2.387 1.00 0.00 C ATOM 475 O CYS A 29 -4.718 -10.393 2.455 1.00 0.00 O ATOM 476 CB CYS A 29 -3.800 -13.185 4.199 1.00 0.00 C ATOM 477 SG CYS A 29 -2.628 -12.050 5.028 1.00 0.00 S ATOM 0 H CYS A 29 -5.724 -14.465 3.349 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.491 -11.864 4.317 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.144 -13.921 4.925 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.265 -13.730 3.421 1.00 0.00 H new ATOM 482 N GLN A 30 -4.194 -12.253 1.288 1.00 0.00 N ATOM 483 CA GLN A 30 -3.758 -11.497 0.118 1.00 0.00 C ATOM 484 C GLN A 30 -4.925 -10.775 -0.560 1.00 0.00 C ATOM 485 O GLN A 30 -4.737 -9.706 -1.150 1.00 0.00 O ATOM 486 CB GLN A 30 -2.986 -12.368 -0.874 1.00 0.00 C ATOM 487 CG GLN A 30 -3.770 -13.549 -1.417 1.00 0.00 C ATOM 488 CD GLN A 30 -2.982 -14.402 -2.382 1.00 0.00 C ATOM 489 OE1 GLN A 30 -1.689 -14.463 -2.205 1.00 0.00 O flip ATOM 490 NE2 GLN A 30 -3.544 -15.007 -3.284 1.00 0.00 N flip ATOM 0 H GLN A 30 -4.148 -13.267 1.184 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.068 -10.733 0.478 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -2.664 -11.747 -1.710 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.084 -12.740 -0.387 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.102 -14.169 -0.584 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.666 -13.181 -1.917 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.556 -14.936 -3.392 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.001 -15.582 -3.928 1.00 0.00 H new ATOM 499 N GLN A 31 -6.129 -11.338 -0.444 1.00 0.00 N ATOM 500 CA GLN A 31 -7.327 -10.725 -1.001 1.00 0.00 C ATOM 501 C GLN A 31 -7.589 -9.409 -0.281 1.00 0.00 C ATOM 502 O GLN A 31 -7.921 -8.405 -0.902 1.00 0.00 O ATOM 503 CB GLN A 31 -8.529 -11.656 -0.845 1.00 0.00 C ATOM 504 CG GLN A 31 -9.802 -11.153 -1.495 1.00 0.00 C ATOM 505 CD GLN A 31 -10.974 -12.083 -1.269 1.00 0.00 C ATOM 506 OE1 GLN A 31 -10.814 -13.295 -1.121 1.00 0.00 O ATOM 507 NE2 GLN A 31 -12.150 -11.538 -1.248 1.00 0.00 N ATOM 0 H GLN A 31 -6.296 -12.223 0.035 1.00 0.00 H new ATOM 0 HA GLN A 31 -7.176 -10.541 -2.065 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -8.278 -12.627 -1.271 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -8.716 -11.813 0.217 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -10.043 -10.167 -1.099 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -9.637 -11.035 -2.566 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -12.248 -10.530 -1.374 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -12.978 -12.117 -1.106 1.00 0.00 H new ATOM 516 N ARG A 32 -7.382 -9.418 1.029 1.00 0.00 N ATOM 517 CA ARG A 32 -7.531 -8.227 1.863 1.00 0.00 C ATOM 518 C ARG A 32 -6.519 -7.167 1.457 1.00 0.00 C ATOM 519 O ARG A 32 -6.818 -5.970 1.484 1.00 0.00 O ATOM 520 CB ARG A 32 -7.354 -8.577 3.330 1.00 0.00 C ATOM 521 CG ARG A 32 -8.398 -9.531 3.859 1.00 0.00 C ATOM 522 CD ARG A 32 -8.075 -9.947 5.270 1.00 0.00 C ATOM 523 NE ARG A 32 -9.003 -10.960 5.767 1.00 0.00 N ATOM 524 CZ ARG A 32 -8.682 -11.935 6.613 1.00 0.00 C ATOM 525 NH1 ARG A 32 -7.449 -12.018 7.096 1.00 0.00 N ATOM 526 NH2 ARG A 32 -9.597 -12.808 6.984 1.00 0.00 N ATOM 0 H ARG A 32 -7.105 -10.252 1.547 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.536 -7.831 1.717 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -6.367 -9.018 3.472 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -7.382 -7.660 3.919 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.379 -9.056 3.830 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -8.451 -10.411 3.218 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -7.058 -10.336 5.309 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -8.108 -9.074 5.922 1.00 0.00 H new ATOM 0 HE ARG A 32 -9.969 -10.916 5.441 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -6.745 -11.333 6.819 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -7.205 -12.766 7.745 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -10.548 -12.735 6.623 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -9.354 -13.557 7.633 1.00 0.00 H new ATOM 540 N CYS A 33 -5.334 -7.612 1.067 1.00 0.00 N ATOM 541 CA CYS A 33 -4.289 -6.721 0.583 1.00 0.00 C ATOM 542 C CYS A 33 -4.733 -6.089 -0.726 1.00 0.00 C ATOM 543 O CYS A 33 -4.528 -4.899 -0.962 1.00 0.00 O ATOM 544 CB CYS A 33 -2.998 -7.496 0.354 1.00 0.00 C ATOM 545 SG CYS A 33 -2.400 -8.397 1.806 1.00 0.00 S ATOM 0 H CYS A 33 -5.070 -8.597 1.077 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.111 -5.947 1.329 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.153 -8.204 -0.460 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.224 -6.801 0.028 1.00 0.00 H new ATOM 550 N GLN A 34 -5.364 -6.900 -1.567 1.00 0.00 N ATOM 551 CA GLN A 34 -5.891 -6.445 -2.831 1.00 0.00 C ATOM 552 C GLN A 34 -6.997 -5.451 -2.610 1.00 0.00 C ATOM 553 O GLN A 34 -7.067 -4.459 -3.311 1.00 0.00 O ATOM 554 CB GLN A 34 -6.363 -7.624 -3.676 1.00 0.00 C ATOM 555 CG GLN A 34 -5.226 -8.511 -4.150 1.00 0.00 C ATOM 556 CD GLN A 34 -4.494 -7.987 -5.385 1.00 0.00 C ATOM 557 OE1 GLN A 34 -4.548 -6.697 -5.642 1.00 0.00 O flip ATOM 558 NE2 GLN A 34 -3.929 -8.773 -6.145 1.00 0.00 N flip ATOM 0 H GLN A 34 -5.521 -7.891 -1.384 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.094 -5.944 -3.381 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -7.064 -8.222 -3.094 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -6.907 -7.248 -4.542 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -4.508 -8.627 -3.338 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -5.621 -9.503 -4.370 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -3.902 -9.768 -5.922 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -3.488 -8.430 -6.998 1.00 0.00 H new ATOM 567 N GLN A 35 -7.834 -5.713 -1.608 1.00 0.00 N ATOM 568 CA GLN A 35 -8.900 -4.798 -1.244 1.00 0.00 C ATOM 569 C GLN A 35 -8.308 -3.448 -0.877 1.00 0.00 C ATOM 570 O GLN A 35 -8.736 -2.421 -1.396 1.00 0.00 O ATOM 571 CB GLN A 35 -9.743 -5.331 -0.076 1.00 0.00 C ATOM 572 CG GLN A 35 -10.471 -6.650 -0.334 1.00 0.00 C ATOM 573 CD GLN A 35 -11.313 -6.624 -1.593 1.00 0.00 C ATOM 574 OE1 GLN A 35 -12.467 -6.210 -1.568 1.00 0.00 O ATOM 575 NE2 GLN A 35 -10.778 -7.116 -2.677 1.00 0.00 N ATOM 0 H GLN A 35 -7.789 -6.556 -1.035 1.00 0.00 H new ATOM 0 HA GLN A 35 -9.560 -4.696 -2.106 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -9.092 -5.459 0.789 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -10.482 -4.575 0.190 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.739 -7.454 -0.409 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -11.110 -6.879 0.519 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -9.815 -7.452 -2.663 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -11.323 -7.165 -3.538 1.00 0.00 H new ATOM 584 N GLU A 36 -7.283 -3.471 -0.018 1.00 0.00 N ATOM 585 CA GLU A 36 -6.579 -2.261 0.385 1.00 0.00 C ATOM 586 C GLU A 36 -6.060 -1.511 -0.821 1.00 0.00 C ATOM 587 O GLU A 36 -6.322 -0.313 -0.968 1.00 0.00 O ATOM 588 CB GLU A 36 -5.413 -2.569 1.316 1.00 0.00 C ATOM 589 CG GLU A 36 -5.809 -3.073 2.682 1.00 0.00 C ATOM 590 CD GLU A 36 -4.629 -3.181 3.607 1.00 0.00 C ATOM 591 OE1 GLU A 36 -4.516 -4.180 4.344 1.00 0.00 O ATOM 592 OE2 GLU A 36 -3.779 -2.250 3.622 1.00 0.00 O ATOM 0 H GLU A 36 -6.925 -4.324 0.411 1.00 0.00 H new ATOM 0 HA GLU A 36 -7.300 -1.642 0.919 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -4.774 -3.313 0.841 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -4.815 -1.666 1.437 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -6.549 -2.401 3.116 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -6.284 -4.049 2.584 1.00 0.00 H new ATOM 599 N TYR A 37 -5.358 -2.238 -1.685 1.00 0.00 N ATOM 600 CA TYR A 37 -4.786 -1.703 -2.911 1.00 0.00 C ATOM 601 C TYR A 37 -5.836 -1.011 -3.764 1.00 0.00 C ATOM 602 O TYR A 37 -5.671 0.151 -4.119 1.00 0.00 O ATOM 603 CB TYR A 37 -4.086 -2.817 -3.711 1.00 0.00 C ATOM 604 CG TYR A 37 -3.540 -2.372 -5.056 1.00 0.00 C ATOM 605 CD1 TYR A 37 -2.505 -1.463 -5.134 1.00 0.00 C ATOM 606 CD2 TYR A 37 -4.063 -2.867 -6.244 1.00 0.00 C ATOM 607 CE1 TYR A 37 -2.004 -1.049 -6.350 1.00 0.00 C ATOM 608 CE2 TYR A 37 -3.561 -2.459 -7.467 1.00 0.00 C ATOM 609 CZ TYR A 37 -2.531 -1.548 -7.510 1.00 0.00 C ATOM 610 OH TYR A 37 -2.031 -1.127 -8.725 1.00 0.00 O ATOM 0 H TYR A 37 -5.169 -3.231 -1.549 1.00 0.00 H new ATOM 0 HA TYR A 37 -4.045 -0.955 -2.631 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -3.267 -3.217 -3.114 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -4.792 -3.632 -3.870 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -2.079 -1.068 -4.224 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -4.873 -3.581 -6.212 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -1.197 -0.332 -6.387 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -3.975 -2.854 -8.383 1.00 0.00 H new ATOM 0 HH TYR A 37 -2.512 -1.577 -9.450 1.00 0.00 H new ATOM 620 N GLN A 38 -6.922 -1.722 -4.055 1.00 0.00 N ATOM 621 CA GLN A 38 -8.013 -1.200 -4.884 1.00 0.00 C ATOM 622 C GLN A 38 -8.556 0.090 -4.313 1.00 0.00 C ATOM 623 O GLN A 38 -8.706 1.080 -5.024 1.00 0.00 O ATOM 624 CB GLN A 38 -9.142 -2.220 -4.984 1.00 0.00 C ATOM 625 CG GLN A 38 -8.755 -3.495 -5.688 1.00 0.00 C ATOM 626 CD GLN A 38 -9.860 -4.526 -5.686 1.00 0.00 C ATOM 627 OE1 GLN A 38 -10.687 -4.590 -4.761 1.00 0.00 O ATOM 628 NE2 GLN A 38 -9.887 -5.338 -6.703 1.00 0.00 N ATOM 0 H GLN A 38 -7.074 -2.675 -3.725 1.00 0.00 H new ATOM 0 HA GLN A 38 -7.610 -1.006 -5.878 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -9.489 -2.462 -3.980 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -9.982 -1.767 -5.511 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -8.480 -3.267 -6.718 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.871 -3.916 -5.208 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -9.190 -5.253 -7.442 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -10.606 -6.060 -6.760 1.00 0.00 H new ATOM 637 N ARG A 39 -8.791 0.083 -3.029 1.00 0.00 N ATOM 638 CA ARG A 39 -9.355 1.220 -2.353 1.00 0.00 C ATOM 639 C ARG A 39 -8.382 2.387 -2.324 1.00 0.00 C ATOM 640 O ARG A 39 -8.766 3.499 -2.627 1.00 0.00 O ATOM 641 CB ARG A 39 -9.819 0.827 -0.958 1.00 0.00 C ATOM 642 CG ARG A 39 -10.848 -0.284 -1.000 1.00 0.00 C ATOM 643 CD ARG A 39 -11.170 -0.826 0.367 1.00 0.00 C ATOM 644 NE ARG A 39 -11.981 -2.044 0.268 1.00 0.00 N ATOM 645 CZ ARG A 39 -12.395 -2.782 1.304 1.00 0.00 C ATOM 646 NH1 ARG A 39 -12.091 -2.418 2.555 1.00 0.00 N ATOM 647 NH2 ARG A 39 -13.109 -3.888 1.088 1.00 0.00 N ATOM 0 H ARG A 39 -8.597 -0.712 -2.421 1.00 0.00 H new ATOM 0 HA ARG A 39 -10.228 1.557 -2.912 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -8.961 0.506 -0.367 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -10.244 1.697 -0.458 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -11.761 0.089 -1.463 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -10.478 -1.093 -1.630 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -10.246 -1.042 0.904 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -11.706 -0.073 0.944 1.00 0.00 H new ATOM 0 HE ARG A 39 -12.251 -2.353 -0.666 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -11.542 -1.575 2.722 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -12.409 -2.984 3.342 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -13.338 -4.169 0.135 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -13.426 -4.453 1.876 1.00 0.00 H new ATOM 661 N GLU A 40 -7.103 2.134 -2.042 1.00 0.00 N ATOM 662 CA GLU A 40 -6.140 3.232 -1.959 1.00 0.00 C ATOM 663 C GLU A 40 -5.745 3.776 -3.337 1.00 0.00 C ATOM 664 O GLU A 40 -5.049 4.787 -3.429 1.00 0.00 O ATOM 665 CB GLU A 40 -4.907 2.914 -1.089 1.00 0.00 C ATOM 666 CG GLU A 40 -4.026 1.788 -1.580 1.00 0.00 C ATOM 667 CD GLU A 40 -2.768 1.660 -0.755 1.00 0.00 C ATOM 668 OE1 GLU A 40 -1.848 2.508 -0.923 1.00 0.00 O ATOM 669 OE2 GLU A 40 -2.660 0.718 0.067 1.00 0.00 O ATOM 0 H GLU A 40 -6.718 1.205 -1.871 1.00 0.00 H new ATOM 0 HA GLU A 40 -6.669 4.031 -1.440 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.300 3.816 -1.009 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.249 2.670 -0.083 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.581 0.850 -1.545 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -3.761 1.962 -2.623 1.00 0.00 H new ATOM 676 N LYS A 41 -6.176 3.101 -4.401 1.00 0.00 N ATOM 677 CA LYS A 41 -6.001 3.633 -5.738 1.00 0.00 C ATOM 678 C LYS A 41 -6.870 4.872 -5.902 1.00 0.00 C ATOM 679 O LYS A 41 -6.477 5.844 -6.552 1.00 0.00 O ATOM 680 CB LYS A 41 -6.331 2.592 -6.811 1.00 0.00 C ATOM 681 CG LYS A 41 -5.352 1.430 -6.865 1.00 0.00 C ATOM 682 CD LYS A 41 -5.740 0.400 -7.916 1.00 0.00 C ATOM 683 CE LYS A 41 -5.733 0.997 -9.310 1.00 0.00 C ATOM 684 NZ LYS A 41 -6.003 -0.013 -10.354 1.00 0.00 N ATOM 0 H LYS A 41 -6.643 2.195 -4.358 1.00 0.00 H new ATOM 0 HA LYS A 41 -4.953 3.902 -5.869 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -7.332 2.202 -6.629 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -6.352 3.082 -7.784 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -4.353 1.809 -7.081 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -5.306 0.950 -5.888 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -5.047 -0.441 -7.876 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -6.732 0.007 -7.693 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -6.483 1.786 -9.369 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -4.765 1.462 -9.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -5.988 0.442 -11.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -5.274 -0.754 -10.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -6.938 -0.439 -10.191 1.00 0.00 H new ATOM 698 N GLY A 42 -8.030 4.841 -5.295 1.00 0.00 N ATOM 699 CA GLY A 42 -8.907 5.975 -5.309 1.00 0.00 C ATOM 700 C GLY A 42 -8.886 6.631 -3.957 1.00 0.00 C ATOM 701 O GLY A 42 -7.984 7.430 -3.651 1.00 0.00 O ATOM 0 H GLY A 42 -8.387 4.034 -4.783 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -8.593 6.684 -6.075 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -9.921 5.663 -5.560 1.00 0.00 H new ATOM 705 N GLN A 43 -9.841 6.284 -3.137 1.00 0.00 N ATOM 706 CA GLN A 43 -9.902 6.768 -1.781 1.00 0.00 C ATOM 707 C GLN A 43 -10.028 5.593 -0.853 1.00 0.00 C ATOM 708 O GLN A 43 -11.063 4.903 -0.855 1.00 0.00 O ATOM 709 CB GLN A 43 -11.089 7.698 -1.547 1.00 0.00 C ATOM 710 CG GLN A 43 -11.125 8.929 -2.418 1.00 0.00 C ATOM 711 CD GLN A 43 -12.204 9.881 -1.973 1.00 0.00 C ATOM 712 OE1 GLN A 43 -11.956 10.767 -1.146 1.00 0.00 O ATOM 713 NE2 GLN A 43 -13.391 9.701 -2.476 1.00 0.00 N ATOM 0 H GLN A 43 -10.603 5.655 -3.390 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.990 7.334 -1.592 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -12.008 7.134 -1.705 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -11.083 8.012 -0.503 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -10.158 9.430 -2.384 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -11.297 8.639 -3.455 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -13.549 8.957 -3.156 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -14.163 10.304 -2.190 1.00 0.00 H new ATOM 722 N HIS A 44 -8.984 5.325 -0.096 1.00 0.00 N ATOM 723 CA HIS A 44 -9.023 4.238 0.866 1.00 0.00 C ATOM 724 C HIS A 44 -9.896 4.700 2.006 1.00 0.00 C ATOM 725 O HIS A 44 -10.844 4.026 2.413 1.00 0.00 O ATOM 726 CB HIS A 44 -7.603 3.898 1.364 1.00 0.00 C ATOM 727 CG HIS A 44 -7.512 2.655 2.212 1.00 0.00 C ATOM 728 ND1 HIS A 44 -6.973 1.462 1.777 1.00 0.00 N ATOM 729 CD2 HIS A 44 -7.880 2.447 3.503 1.00 0.00 C ATOM 730 CE1 HIS A 44 -7.032 0.593 2.786 1.00 0.00 C ATOM 731 NE2 HIS A 44 -7.573 1.139 3.859 1.00 0.00 N ATOM 0 H HIS A 44 -8.104 5.839 -0.126 1.00 0.00 H new ATOM 0 HA HIS A 44 -9.424 3.331 0.414 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -6.949 3.780 0.500 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -7.223 4.742 1.939 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -8.338 3.181 4.150 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -6.682 -0.427 2.732 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -7.733 0.693 4.762 1.00 0.00 H new ATOM 739 N GLN A 45 -9.590 5.875 2.464 1.00 0.00 N ATOM 740 CA GLN A 45 -10.332 6.546 3.470 1.00 0.00 C ATOM 741 C GLN A 45 -10.326 8.011 3.106 1.00 0.00 C ATOM 742 O GLN A 45 -9.355 8.729 3.376 1.00 0.00 O ATOM 743 CB GLN A 45 -9.711 6.320 4.847 1.00 0.00 C ATOM 744 CG GLN A 45 -10.438 7.025 5.975 1.00 0.00 C ATOM 745 CD GLN A 45 -9.789 6.778 7.307 1.00 0.00 C ATOM 746 OE1 GLN A 45 -8.908 7.520 7.724 1.00 0.00 O ATOM 747 NE2 GLN A 45 -10.213 5.750 7.989 1.00 0.00 N ATOM 0 H GLN A 45 -8.786 6.407 2.131 1.00 0.00 H new ATOM 0 HA GLN A 45 -11.352 6.164 3.523 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -9.691 5.250 5.054 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -8.676 6.660 4.827 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -10.461 8.097 5.777 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -11.473 6.684 6.008 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -10.949 5.154 7.609 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -9.809 5.542 8.902 1.00 0.00 H new ATOM 756 N GLY A 46 -11.346 8.438 2.432 1.00 0.00 N ATOM 757 CA GLY A 46 -11.372 9.781 1.981 1.00 0.00 C ATOM 758 C GLY A 46 -12.593 10.512 2.418 1.00 0.00 C ATOM 759 O GLY A 46 -13.231 10.153 3.420 1.00 0.00 O ATOM 0 H GLY A 46 -12.162 7.878 2.186 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -10.490 10.302 2.353 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -11.315 9.795 0.893 1.00 0.00 H new ATOM 763 N GLU A 47 -12.941 11.511 1.674 1.00 0.00 N ATOM 764 CA GLU A 47 -14.081 12.324 1.965 1.00 0.00 C ATOM 765 C GLU A 47 -15.129 12.054 0.920 1.00 0.00 C ATOM 766 O GLU A 47 -14.822 11.522 -0.147 1.00 0.00 O ATOM 767 CB GLU A 47 -13.712 13.820 1.986 1.00 0.00 C ATOM 768 CG GLU A 47 -12.676 14.193 3.040 1.00 0.00 C ATOM 769 CD GLU A 47 -12.432 15.683 3.125 1.00 0.00 C ATOM 770 OE1 GLU A 47 -11.533 16.206 2.429 1.00 0.00 O ATOM 771 OE2 GLU A 47 -13.130 16.363 3.904 1.00 0.00 O ATOM 0 H GLU A 47 -12.435 11.791 0.834 1.00 0.00 H new ATOM 0 HA GLU A 47 -14.462 12.074 2.955 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -13.333 14.103 1.004 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -14.616 14.403 2.159 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -13.007 13.828 4.012 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -11.737 13.689 2.813 1.00 0.00 H new ATOM 778 N THR A 48 -16.343 12.414 1.204 1.00 0.00 N ATOM 779 CA THR A 48 -17.424 12.184 0.280 1.00 0.00 C ATOM 780 C THR A 48 -17.540 13.399 -0.667 1.00 0.00 C ATOM 781 O THR A 48 -18.379 13.438 -1.557 1.00 0.00 O ATOM 782 CB THR A 48 -18.726 11.976 1.073 1.00 0.00 C ATOM 783 OG1 THR A 48 -18.427 11.133 2.212 1.00 0.00 O ATOM 784 CG2 THR A 48 -19.775 11.272 0.221 1.00 0.00 C ATOM 0 H THR A 48 -16.617 12.872 2.073 1.00 0.00 H new ATOM 0 HA THR A 48 -17.236 11.292 -0.318 1.00 0.00 H new ATOM 0 HB THR A 48 -19.115 12.947 1.381 1.00 0.00 H new ATOM 0 HG1 THR A 48 -19.243 10.988 2.735 1.00 0.00 H new ATOM 0 HG21 THR A 48 -20.686 11.137 0.804 1.00 0.00 H new ATOM 0 HG22 THR A 48 -19.994 11.876 -0.659 1.00 0.00 H new ATOM 0 HG23 THR A 48 -19.396 10.299 -0.092 1.00 0.00 H new ATOM 792 N ASN A 49 -16.643 14.365 -0.442 1.00 0.00 N ATOM 793 CA ASN A 49 -16.533 15.610 -1.196 1.00 0.00 C ATOM 794 C ASN A 49 -17.715 16.499 -0.931 1.00 0.00 C ATOM 795 O ASN A 49 -18.561 16.698 -1.822 1.00 0.00 O ATOM 796 CB ASN A 49 -16.303 15.383 -2.708 1.00 0.00 C ATOM 797 CG ASN A 49 -14.938 14.797 -3.012 1.00 0.00 C ATOM 798 OD1 ASN A 49 -14.757 13.578 -3.033 1.00 0.00 O ATOM 799 ND2 ASN A 49 -13.974 15.643 -3.250 1.00 0.00 N ATOM 800 OXT ASN A 49 -17.824 16.997 0.218 1.00 0.00 O ATOM 0 H ASN A 49 -15.948 14.294 0.301 1.00 0.00 H new ATOM 0 HA ASN A 49 -15.639 16.121 -0.839 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -17.074 14.715 -3.092 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -16.412 16.331 -3.234 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -13.036 15.302 -3.461 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -14.158 16.646 -3.225 1.00 0.00 H new TER 807 ASN A 49