USER MOD reduce.3.24.130724 H: found=0, std=0, add=390, rem=0, adj=11 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 Set 1.1: A 45 GLN : amide:sc= 0.993 K(o=3.1,f=-0.93) USER MOD Set 1.2: A 48 THR OG1 : rot -168:sc= 2.11 USER MOD Set 2.1: A 37 TYR OH : rot 167:sc= 1.02 USER MOD Set 2.2: A 41 LYS NZ :NH3+ -172:sc= 1.33 (180deg=0.0223) USER MOD Set 3.1: A 35 GLN : amide:sc= -0.154 K(o=-0.15,f=-0.71) USER MOD Set 3.2: A 38 GLN :FLIP amide:sc= 0 F(o=-0.87,f=-0.15) USER MOD Single : A 1 ARG N :NH3+ -122:sc= 0.156 (180deg=-0.085) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot -60:sc= 1.03 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN :FLIP amide:sc=-0.00397 F(o=-1,f=-0.004) USER MOD Single : A 14 GLN : amide:sc= -0.234 X(o=-0.23,f=0) USER MOD Single : A 18 GLN :FLIP amide:sc= -0.346 F(o=-1.2,f=-0.35) USER MOD Single : A 19 SER OG : rot 105:sc= 1.25 USER MOD Single : A 21 GLN : amide:sc= -0.0305 K(o=-0.03,f=-0.76) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.11 K(o=-0.11,f=-0.7) USER MOD Single : A 27 GLN :FLIP amide:sc= -0.0955 F(o=-1.1,f=-0.095) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 34 GLN : amide:sc= -0.172 K(o=-0.17,f=-2.2!) USER MOD Single : A 43 GLN : amide:sc= -1.36 X(o=-1.4,f=-1.4) USER MOD Single : A 44 HIS : no HD1:sc=-0.00431 X(o=-0.0043,f=0) USER MOD Single : A 49 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 4.621 7.967 -13.792 1.00 0.00 N ATOM 2 CA ARG A 1 4.983 6.651 -14.291 1.00 0.00 C ATOM 3 C ARG A 1 5.687 5.881 -13.193 1.00 0.00 C ATOM 4 O ARG A 1 6.065 6.467 -12.161 1.00 0.00 O ATOM 5 CB ARG A 1 5.865 6.762 -15.548 1.00 0.00 C ATOM 6 CG ARG A 1 5.174 7.416 -16.745 1.00 0.00 C ATOM 7 CD ARG A 1 3.972 6.603 -17.194 1.00 0.00 C ATOM 8 NE ARG A 1 3.278 7.184 -18.345 1.00 0.00 N ATOM 9 CZ ARG A 1 2.034 6.849 -18.730 1.00 0.00 C ATOM 10 NH1 ARG A 1 1.317 5.992 -18.010 1.00 0.00 N ATOM 11 NH2 ARG A 1 1.509 7.371 -19.826 1.00 0.00 N ATOM 0 H1 ARG A 1 3.593 8.099 -13.874 1.00 0.00 H new ATOM 0 H2 ARG A 1 4.902 8.049 -12.794 1.00 0.00 H new ATOM 0 H3 ARG A 1 5.109 8.696 -14.350 1.00 0.00 H new ATOM 0 HA ARG A 1 4.080 6.113 -14.579 1.00 0.00 H new ATOM 0 HB2 ARG A 1 6.759 7.335 -15.301 1.00 0.00 H new ATOM 0 HB3 ARG A 1 6.196 5.764 -15.835 1.00 0.00 H new ATOM 0 HG2 ARG A 1 4.856 8.424 -16.479 1.00 0.00 H new ATOM 0 HG3 ARG A 1 5.881 7.512 -17.569 1.00 0.00 H new ATOM 0 HD2 ARG A 1 4.298 5.594 -17.446 1.00 0.00 H new ATOM 0 HD3 ARG A 1 3.272 6.513 -16.363 1.00 0.00 H new ATOM 0 HE ARG A 1 3.771 7.890 -18.891 1.00 0.00 H new ATOM 0 HH11 ARG A 1 1.710 5.585 -17.161 1.00 0.00 H new ATOM 0 HH12 ARG A 1 0.374 5.741 -18.306 1.00 0.00 H new ATOM 0 HH21 ARG A 1 2.048 8.032 -20.385 1.00 0.00 H new ATOM 0 HH22 ARG A 1 0.565 7.112 -20.112 1.00 0.00 H new ATOM 27 N GLY A 2 5.843 4.592 -13.386 1.00 0.00 N ATOM 28 CA GLY A 2 6.463 3.766 -12.389 1.00 0.00 C ATOM 29 C GLY A 2 5.415 3.002 -11.605 1.00 0.00 C ATOM 30 O GLY A 2 4.217 3.090 -11.931 1.00 0.00 O ATOM 0 H GLY A 2 5.547 4.097 -14.227 1.00 0.00 H new ATOM 0 HA2 GLY A 2 7.151 3.067 -12.864 1.00 0.00 H new ATOM 0 HA3 GLY A 2 7.053 4.384 -11.712 1.00 0.00 H new ATOM 34 N PRO A 3 5.806 2.242 -10.587 1.00 0.00 N ATOM 35 CA PRO A 3 4.865 1.494 -9.772 1.00 0.00 C ATOM 36 C PRO A 3 4.127 2.402 -8.779 1.00 0.00 C ATOM 37 O PRO A 3 4.633 3.473 -8.386 1.00 0.00 O ATOM 38 CB PRO A 3 5.750 0.489 -9.032 1.00 0.00 C ATOM 39 CG PRO A 3 7.074 1.164 -8.927 1.00 0.00 C ATOM 40 CD PRO A 3 7.203 2.035 -10.151 1.00 0.00 C ATOM 0 HA PRO A 3 4.084 1.023 -10.369 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.345 0.253 -8.048 1.00 0.00 H new ATOM 0 HB3 PRO A 3 5.826 -0.451 -9.579 1.00 0.00 H new ATOM 0 HG2 PRO A 3 7.135 1.761 -8.017 1.00 0.00 H new ATOM 0 HG3 PRO A 3 7.881 0.433 -8.883 1.00 0.00 H new ATOM 0 HD2 PRO A 3 7.694 2.980 -9.919 1.00 0.00 H new ATOM 0 HD3 PRO A 3 7.796 1.550 -10.926 1.00 0.00 H new ATOM 48 N ASP A 4 2.939 2.003 -8.393 1.00 0.00 N ATOM 49 CA ASP A 4 2.160 2.773 -7.429 1.00 0.00 C ATOM 50 C ASP A 4 2.649 2.502 -6.038 1.00 0.00 C ATOM 51 O ASP A 4 3.132 1.396 -5.752 1.00 0.00 O ATOM 52 CB ASP A 4 0.654 2.461 -7.497 1.00 0.00 C ATOM 53 CG ASP A 4 0.001 2.899 -8.774 1.00 0.00 C ATOM 54 OD1 ASP A 4 -0.438 2.042 -9.560 1.00 0.00 O ATOM 55 OD2 ASP A 4 -0.078 4.110 -9.039 1.00 0.00 O ATOM 0 H ASP A 4 2.484 1.153 -8.725 1.00 0.00 H new ATOM 0 HA ASP A 4 2.296 3.823 -7.686 1.00 0.00 H new ATOM 0 HB2 ASP A 4 0.509 1.387 -7.376 1.00 0.00 H new ATOM 0 HB3 ASP A 4 0.154 2.947 -6.659 1.00 0.00 H new ATOM 60 N LYS A 5 2.514 3.487 -5.166 1.00 0.00 N ATOM 61 CA LYS A 5 2.917 3.362 -3.762 1.00 0.00 C ATOM 62 C LYS A 5 2.143 2.220 -3.123 1.00 0.00 C ATOM 63 O LYS A 5 2.717 1.328 -2.490 1.00 0.00 O ATOM 64 CB LYS A 5 2.617 4.663 -3.001 1.00 0.00 C ATOM 65 CG LYS A 5 3.340 5.897 -3.536 1.00 0.00 C ATOM 66 CD LYS A 5 2.884 7.177 -2.828 1.00 0.00 C ATOM 67 CE LYS A 5 1.418 7.503 -3.126 1.00 0.00 C ATOM 68 NZ LYS A 5 0.958 8.716 -2.419 1.00 0.00 N ATOM 0 H LYS A 5 2.123 4.398 -5.404 1.00 0.00 H new ATOM 0 HA LYS A 5 3.988 3.164 -3.716 1.00 0.00 H new ATOM 0 HB2 LYS A 5 1.543 4.846 -3.032 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.887 4.526 -1.954 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.415 5.773 -3.406 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.157 5.989 -4.607 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.020 7.065 -1.752 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.512 8.010 -3.143 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.290 7.640 -4.200 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.794 6.658 -2.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -0.039 8.896 -2.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.055 8.577 -1.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.535 9.530 -2.714 1.00 0.00 H new ATOM 82 N SER A 6 0.846 2.227 -3.354 1.00 0.00 N ATOM 83 CA SER A 6 -0.044 1.212 -2.847 1.00 0.00 C ATOM 84 C SER A 6 0.233 -0.158 -3.468 1.00 0.00 C ATOM 85 O SER A 6 -0.047 -1.182 -2.859 1.00 0.00 O ATOM 86 CB SER A 6 -1.465 1.641 -3.105 1.00 0.00 C ATOM 87 OG SER A 6 -1.674 2.911 -2.528 1.00 0.00 O ATOM 0 H SER A 6 0.379 2.947 -3.905 1.00 0.00 H new ATOM 0 HA SER A 6 0.123 1.105 -1.775 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.658 1.678 -4.177 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.160 0.916 -2.681 1.00 0.00 H new ATOM 0 HG SER A 6 -1.512 2.862 -1.563 1.00 0.00 H new ATOM 93 N TYR A 7 0.816 -0.179 -4.660 1.00 0.00 N ATOM 94 CA TYR A 7 1.130 -1.438 -5.313 1.00 0.00 C ATOM 95 C TYR A 7 2.344 -2.049 -4.645 1.00 0.00 C ATOM 96 O TYR A 7 2.446 -3.257 -4.489 1.00 0.00 O ATOM 97 CB TYR A 7 1.383 -1.239 -6.807 1.00 0.00 C ATOM 98 CG TYR A 7 1.569 -2.526 -7.578 1.00 0.00 C ATOM 99 CD1 TYR A 7 2.828 -2.949 -7.978 1.00 0.00 C ATOM 100 CD2 TYR A 7 0.478 -3.319 -7.903 1.00 0.00 C ATOM 101 CE1 TYR A 7 2.994 -4.127 -8.680 1.00 0.00 C ATOM 102 CE2 TYR A 7 0.634 -4.494 -8.602 1.00 0.00 C ATOM 103 CZ TYR A 7 1.892 -4.894 -8.990 1.00 0.00 C ATOM 104 OH TYR A 7 2.047 -6.076 -9.689 1.00 0.00 O ATOM 0 H TYR A 7 1.078 0.654 -5.188 1.00 0.00 H new ATOM 0 HA TYR A 7 0.278 -2.111 -5.214 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.546 -0.689 -7.236 1.00 0.00 H new ATOM 0 HB3 TYR A 7 2.271 -0.620 -6.935 1.00 0.00 H new ATOM 0 HD1 TYR A 7 3.692 -2.348 -7.737 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.512 -3.009 -7.602 1.00 0.00 H new ATOM 0 HE1 TYR A 7 3.981 -4.445 -8.984 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.227 -5.099 -8.845 1.00 0.00 H new ATOM 0 HH TYR A 7 1.171 -6.494 -9.824 1.00 0.00 H new ATOM 114 N LYS A 8 3.253 -1.196 -4.239 1.00 0.00 N ATOM 115 CA LYS A 8 4.432 -1.616 -3.517 1.00 0.00 C ATOM 116 C LYS A 8 4.026 -2.145 -2.142 1.00 0.00 C ATOM 117 O LYS A 8 4.521 -3.180 -1.692 1.00 0.00 O ATOM 118 CB LYS A 8 5.419 -0.455 -3.413 1.00 0.00 C ATOM 119 CG LYS A 8 5.939 -0.003 -4.778 1.00 0.00 C ATOM 120 CD LYS A 8 6.784 1.263 -4.705 1.00 0.00 C ATOM 121 CE LYS A 8 7.985 1.102 -3.794 1.00 0.00 C ATOM 122 NZ LYS A 8 8.864 2.283 -3.840 1.00 0.00 N ATOM 0 H LYS A 8 3.197 -0.190 -4.399 1.00 0.00 H new ATOM 0 HA LYS A 8 4.931 -2.423 -4.053 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.935 0.386 -2.916 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.261 -0.753 -2.788 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.533 -0.804 -5.218 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.093 0.169 -5.444 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.123 1.529 -5.706 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.168 2.088 -4.348 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.647 0.939 -2.771 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.549 0.217 -4.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 9.675 2.137 -3.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.206 2.423 -4.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.332 3.123 -3.536 1.00 0.00 H new ATOM 136 N ARG A 9 3.071 -1.456 -1.510 1.00 0.00 N ATOM 137 CA ARG A 9 2.530 -1.899 -0.227 1.00 0.00 C ATOM 138 C ARG A 9 1.771 -3.214 -0.408 1.00 0.00 C ATOM 139 O ARG A 9 1.801 -4.076 0.463 1.00 0.00 O ATOM 140 CB ARG A 9 1.601 -0.846 0.390 1.00 0.00 C ATOM 141 CG ARG A 9 2.255 0.498 0.645 1.00 0.00 C ATOM 142 CD ARG A 9 1.291 1.468 1.304 1.00 0.00 C ATOM 143 NE ARG A 9 0.939 1.073 2.682 1.00 0.00 N ATOM 144 CZ ARG A 9 -0.018 1.658 3.422 1.00 0.00 C ATOM 145 NH1 ARG A 9 -0.860 2.514 2.865 1.00 0.00 N ATOM 146 NH2 ARG A 9 -0.171 1.327 4.704 1.00 0.00 N ATOM 0 H ARG A 9 2.660 -0.593 -1.866 1.00 0.00 H new ATOM 0 HA ARG A 9 3.368 -2.048 0.454 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.747 -0.701 -0.272 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.212 -1.231 1.332 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.130 0.364 1.281 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.608 0.917 -0.297 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.736 2.463 1.318 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.382 1.534 0.706 1.00 0.00 H new ATOM 0 HE ARG A 9 1.458 0.302 3.102 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.784 2.731 1.871 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.585 2.956 3.429 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.439 0.628 5.126 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.899 1.773 5.263 1.00 0.00 H new ATOM 160 N LEU A 10 1.100 -3.352 -1.551 1.00 0.00 N ATOM 161 CA LEU A 10 0.367 -4.565 -1.912 1.00 0.00 C ATOM 162 C LEU A 10 1.308 -5.749 -2.016 1.00 0.00 C ATOM 163 O LEU A 10 1.021 -6.821 -1.483 1.00 0.00 O ATOM 164 CB LEU A 10 -0.393 -4.369 -3.239 1.00 0.00 C ATOM 165 CG LEU A 10 -1.048 -5.615 -3.861 1.00 0.00 C ATOM 166 CD1 LEU A 10 -2.043 -6.262 -2.914 1.00 0.00 C ATOM 167 CD2 LEU A 10 -1.705 -5.273 -5.182 1.00 0.00 C ATOM 0 H LEU A 10 1.049 -2.619 -2.258 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.359 -4.768 -1.124 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.171 -3.623 -3.077 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.301 -3.952 -3.968 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.257 -6.342 -4.047 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.483 -7.138 -3.391 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.532 -6.565 -2.000 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.830 -5.548 -2.670 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.162 -6.168 -5.604 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.472 -4.516 -5.021 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.955 -4.888 -5.873 1.00 0.00 H new ATOM 179 N GLN A 11 2.421 -5.549 -2.693 1.00 0.00 N ATOM 180 CA GLN A 11 3.435 -6.583 -2.836 1.00 0.00 C ATOM 181 C GLN A 11 3.938 -7.008 -1.471 1.00 0.00 C ATOM 182 O GLN A 11 3.958 -8.198 -1.155 1.00 0.00 O ATOM 183 CB GLN A 11 4.573 -6.105 -3.729 1.00 0.00 C ATOM 184 CG GLN A 11 4.151 -5.869 -5.166 1.00 0.00 C ATOM 185 CD GLN A 11 5.247 -5.259 -6.000 1.00 0.00 C ATOM 186 OE1 GLN A 11 5.270 -3.956 -6.062 1.00 0.00 O flip ATOM 187 NE2 GLN A 11 6.051 -5.955 -6.596 1.00 0.00 N flip ATOM 0 H GLN A 11 2.651 -4.671 -3.159 1.00 0.00 H new ATOM 0 HA GLN A 11 2.988 -7.452 -3.318 1.00 0.00 H new ATOM 0 HB2 GLN A 11 4.981 -5.180 -3.321 1.00 0.00 H new ATOM 0 HB3 GLN A 11 5.375 -6.843 -3.710 1.00 0.00 H new ATOM 0 HG2 GLN A 11 3.845 -6.816 -5.611 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.280 -5.214 -5.182 1.00 0.00 H new ATOM 0 HE21 GLN A 11 6.000 -6.971 -6.522 1.00 0.00 H new ATOM 0 HE22 GLN A 11 6.775 -5.521 -7.169 1.00 0.00 H new ATOM 196 N GLU A 12 4.290 -6.027 -0.642 1.00 0.00 N ATOM 197 CA GLU A 12 4.691 -6.285 0.719 1.00 0.00 C ATOM 198 C GLU A 12 3.604 -7.003 1.514 1.00 0.00 C ATOM 199 O GLU A 12 3.891 -7.928 2.255 1.00 0.00 O ATOM 200 CB GLU A 12 5.082 -5.003 1.405 1.00 0.00 C ATOM 201 CG GLU A 12 6.402 -4.451 0.938 1.00 0.00 C ATOM 202 CD GLU A 12 7.554 -5.385 1.252 1.00 0.00 C ATOM 203 OE1 GLU A 12 7.700 -5.798 2.426 1.00 0.00 O ATOM 204 OE2 GLU A 12 8.353 -5.703 0.340 1.00 0.00 O ATOM 0 H GLU A 12 4.302 -5.041 -0.903 1.00 0.00 H new ATOM 0 HA GLU A 12 5.556 -6.948 0.680 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.305 -4.258 1.235 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.129 -5.175 2.480 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.361 -4.275 -0.137 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.579 -3.486 1.412 1.00 0.00 H new ATOM 211 N CYS A 13 2.369 -6.604 1.327 1.00 0.00 N ATOM 212 CA CYS A 13 1.258 -7.207 2.041 1.00 0.00 C ATOM 213 C CYS A 13 1.139 -8.688 1.657 1.00 0.00 C ATOM 214 O CYS A 13 1.079 -9.561 2.529 1.00 0.00 O ATOM 215 CB CYS A 13 -0.055 -6.454 1.746 1.00 0.00 C ATOM 216 SG CYS A 13 -1.443 -6.860 2.867 1.00 0.00 S ATOM 0 H CYS A 13 2.102 -5.860 0.683 1.00 0.00 H new ATOM 0 HA CYS A 13 1.446 -7.136 3.112 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.137 -5.383 1.802 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.359 -6.670 0.722 1.00 0.00 H new ATOM 221 N GLN A 14 1.200 -8.969 0.352 1.00 0.00 N ATOM 222 CA GLN A 14 1.098 -10.331 -0.146 1.00 0.00 C ATOM 223 C GLN A 14 2.278 -11.179 0.310 1.00 0.00 C ATOM 224 O GLN A 14 2.080 -12.306 0.778 1.00 0.00 O ATOM 225 CB GLN A 14 0.951 -10.379 -1.666 1.00 0.00 C ATOM 226 CG GLN A 14 -0.300 -9.713 -2.196 1.00 0.00 C ATOM 227 CD GLN A 14 -0.412 -9.837 -3.697 1.00 0.00 C ATOM 228 OE1 GLN A 14 -1.003 -10.787 -4.216 1.00 0.00 O ATOM 229 NE2 GLN A 14 0.175 -8.913 -4.406 1.00 0.00 N ATOM 0 H GLN A 14 1.320 -8.264 -0.375 1.00 0.00 H new ATOM 0 HA GLN A 14 0.189 -10.754 0.282 1.00 0.00 H new ATOM 0 HB2 GLN A 14 1.821 -9.902 -2.118 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.956 -11.421 -1.986 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.176 -10.162 -1.728 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.296 -8.659 -1.918 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.654 -8.142 -3.942 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.155 -8.962 -5.425 1.00 0.00 H new ATOM 238 N ARG A 15 3.508 -10.640 0.219 1.00 0.00 N ATOM 239 CA ARG A 15 4.659 -11.370 0.684 1.00 0.00 C ATOM 240 C ARG A 15 4.646 -11.645 2.186 1.00 0.00 C ATOM 241 O ARG A 15 5.256 -12.597 2.649 1.00 0.00 O ATOM 242 CB ARG A 15 5.988 -10.853 0.124 1.00 0.00 C ATOM 243 CG ARG A 15 6.363 -9.429 0.397 1.00 0.00 C ATOM 244 CD ARG A 15 6.720 -9.156 1.839 1.00 0.00 C ATOM 245 NE ARG A 15 7.912 -9.876 2.285 1.00 0.00 N ATOM 246 CZ ARG A 15 8.818 -9.385 3.138 1.00 0.00 C ATOM 247 NH1 ARG A 15 8.855 -8.078 3.409 1.00 0.00 N ATOM 248 NH2 ARG A 15 9.739 -10.185 3.659 1.00 0.00 N ATOM 0 H ARG A 15 3.709 -9.718 -0.168 1.00 0.00 H new ATOM 0 HA ARG A 15 4.570 -12.363 0.243 1.00 0.00 H new ATOM 0 HB2 ARG A 15 6.784 -11.488 0.514 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.971 -10.992 -0.957 1.00 0.00 H new ATOM 0 HG2 ARG A 15 7.210 -9.159 -0.234 1.00 0.00 H new ATOM 0 HG3 ARG A 15 5.533 -8.783 0.110 1.00 0.00 H new ATOM 0 HD2 ARG A 15 6.880 -8.086 1.970 1.00 0.00 H new ATOM 0 HD3 ARG A 15 5.878 -9.433 2.473 1.00 0.00 H new ATOM 0 HE ARG A 15 8.063 -10.817 1.921 1.00 0.00 H new ATOM 0 HH11 ARG A 15 8.189 -7.446 2.964 1.00 0.00 H new ATOM 0 HH12 ARG A 15 9.549 -7.712 4.061 1.00 0.00 H new ATOM 0 HH21 ARG A 15 9.756 -11.174 3.409 1.00 0.00 H new ATOM 0 HH22 ARG A 15 10.430 -9.811 4.309 1.00 0.00 H new ATOM 262 N ARG A 16 3.913 -10.832 2.938 1.00 0.00 N ATOM 263 CA ARG A 16 3.726 -11.092 4.360 1.00 0.00 C ATOM 264 C ARG A 16 2.706 -12.187 4.534 1.00 0.00 C ATOM 265 O ARG A 16 2.918 -13.135 5.293 1.00 0.00 O ATOM 266 CB ARG A 16 3.285 -9.857 5.144 1.00 0.00 C ATOM 267 CG ARG A 16 4.289 -8.728 5.195 1.00 0.00 C ATOM 268 CD ARG A 16 3.785 -7.602 6.082 1.00 0.00 C ATOM 269 NE ARG A 16 3.600 -8.051 7.471 1.00 0.00 N ATOM 270 CZ ARG A 16 2.874 -7.418 8.408 1.00 0.00 C ATOM 271 NH1 ARG A 16 2.254 -6.280 8.122 1.00 0.00 N ATOM 272 NH2 ARG A 16 2.769 -7.931 9.627 1.00 0.00 N ATOM 0 H ARG A 16 3.443 -9.996 2.591 1.00 0.00 H new ATOM 0 HA ARG A 16 4.694 -11.392 4.761 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.361 -9.480 4.705 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.052 -10.160 6.165 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.241 -9.098 5.574 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.472 -8.351 4.189 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.493 -6.774 6.058 1.00 0.00 H new ATOM 0 HD3 ARG A 16 2.840 -7.225 5.691 1.00 0.00 H new ATOM 0 HE ARG A 16 4.063 -8.917 7.746 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.327 -5.881 7.186 1.00 0.00 H new ATOM 0 HH12 ARG A 16 1.705 -5.805 8.838 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.240 -8.807 9.854 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.218 -7.449 10.337 1.00 0.00 H new ATOM 286 N CYS A 17 1.619 -12.071 3.798 1.00 0.00 N ATOM 287 CA CYS A 17 0.542 -13.045 3.830 1.00 0.00 C ATOM 288 C CYS A 17 1.026 -14.446 3.520 1.00 0.00 C ATOM 289 O CYS A 17 0.612 -15.392 4.151 1.00 0.00 O ATOM 290 CB CYS A 17 -0.577 -12.661 2.868 1.00 0.00 C ATOM 291 SG CYS A 17 -1.491 -11.179 3.342 1.00 0.00 S ATOM 0 H CYS A 17 1.455 -11.295 3.157 1.00 0.00 H new ATOM 0 HA CYS A 17 0.153 -13.042 4.848 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.151 -12.509 1.876 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.275 -13.495 2.790 1.00 0.00 H new ATOM 296 N GLN A 18 1.932 -14.569 2.582 1.00 0.00 N ATOM 297 CA GLN A 18 2.420 -15.887 2.173 1.00 0.00 C ATOM 298 C GLN A 18 3.439 -16.442 3.156 1.00 0.00 C ATOM 299 O GLN A 18 3.790 -17.616 3.103 1.00 0.00 O ATOM 300 CB GLN A 18 2.951 -15.868 0.737 1.00 0.00 C ATOM 301 CG GLN A 18 4.059 -14.884 0.530 1.00 0.00 C ATOM 302 CD GLN A 18 4.542 -14.773 -0.909 1.00 0.00 C ATOM 303 OE1 GLN A 18 3.671 -14.968 -1.859 1.00 0.00 O flip ATOM 304 NE2 GLN A 18 5.715 -14.471 -1.154 1.00 0.00 N flip ATOM 0 H GLN A 18 2.352 -13.785 2.083 1.00 0.00 H new ATOM 0 HA GLN A 18 1.570 -16.569 2.188 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.306 -16.865 0.475 1.00 0.00 H new ATOM 0 HB3 GLN A 18 2.132 -15.632 0.057 1.00 0.00 H new ATOM 0 HG2 GLN A 18 3.724 -13.902 0.864 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.901 -15.166 1.162 1.00 0.00 H new ATOM 0 HE21 GLN A 18 6.374 -14.325 -0.390 1.00 0.00 H new ATOM 0 HE22 GLN A 18 6.024 -14.368 -2.121 1.00 0.00 H new ATOM 313 N SER A 19 3.904 -15.601 4.039 1.00 0.00 N ATOM 314 CA SER A 19 4.846 -16.007 5.043 1.00 0.00 C ATOM 315 C SER A 19 4.118 -16.378 6.342 1.00 0.00 C ATOM 316 O SER A 19 4.398 -17.411 6.950 1.00 0.00 O ATOM 317 CB SER A 19 5.852 -14.887 5.274 1.00 0.00 C ATOM 318 OG SER A 19 6.477 -14.537 4.044 1.00 0.00 O ATOM 0 H SER A 19 3.640 -14.617 4.082 1.00 0.00 H new ATOM 0 HA SER A 19 5.382 -16.893 4.702 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.350 -14.017 5.698 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.604 -15.205 5.997 1.00 0.00 H new ATOM 0 HG SER A 19 6.117 -13.683 3.725 1.00 0.00 H new ATOM 324 N GLU A 20 3.173 -15.543 6.748 1.00 0.00 N ATOM 325 CA GLU A 20 2.427 -15.770 7.971 1.00 0.00 C ATOM 326 C GLU A 20 1.244 -16.712 7.763 1.00 0.00 C ATOM 327 O GLU A 20 0.809 -17.389 8.700 1.00 0.00 O ATOM 328 CB GLU A 20 1.935 -14.440 8.523 1.00 0.00 C ATOM 329 CG GLU A 20 3.054 -13.463 8.784 1.00 0.00 C ATOM 330 CD GLU A 20 2.577 -12.159 9.358 1.00 0.00 C ATOM 331 OE1 GLU A 20 2.224 -12.099 10.557 1.00 0.00 O ATOM 332 OE2 GLU A 20 2.592 -11.149 8.644 1.00 0.00 O ATOM 0 H GLU A 20 2.906 -14.698 6.243 1.00 0.00 H new ATOM 0 HA GLU A 20 3.101 -16.247 8.683 1.00 0.00 H new ATOM 0 HB2 GLU A 20 1.231 -13.998 7.818 1.00 0.00 H new ATOM 0 HB3 GLU A 20 1.390 -14.617 9.450 1.00 0.00 H new ATOM 0 HG2 GLU A 20 3.770 -13.915 9.471 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.585 -13.270 7.852 1.00 0.00 H new ATOM 339 N GLN A 21 0.729 -16.776 6.550 1.00 0.00 N ATOM 340 CA GLN A 21 -0.420 -17.605 6.267 1.00 0.00 C ATOM 341 C GLN A 21 -0.118 -18.566 5.129 1.00 0.00 C ATOM 342 O GLN A 21 0.911 -18.447 4.449 1.00 0.00 O ATOM 343 CB GLN A 21 -1.650 -16.754 5.898 1.00 0.00 C ATOM 344 CG GLN A 21 -2.062 -15.719 6.935 1.00 0.00 C ATOM 345 CD GLN A 21 -2.326 -16.310 8.313 1.00 0.00 C ATOM 346 OE1 GLN A 21 -2.731 -17.470 8.453 1.00 0.00 O ATOM 347 NE2 GLN A 21 -2.113 -15.524 9.331 1.00 0.00 N ATOM 0 H GLN A 21 1.091 -16.262 5.746 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.643 -18.169 7.172 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -1.447 -16.241 4.958 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.493 -17.422 5.721 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -1.278 -14.966 7.016 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -2.961 -15.208 6.589 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -1.779 -14.572 9.179 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -2.281 -15.861 10.279 1.00 0.00 H new ATOM 356 N GLN A 22 -0.996 -19.511 4.936 1.00 0.00 N ATOM 357 CA GLN A 22 -0.900 -20.473 3.866 1.00 0.00 C ATOM 358 C GLN A 22 -2.292 -20.919 3.510 1.00 0.00 C ATOM 359 O GLN A 22 -3.245 -20.570 4.216 1.00 0.00 O ATOM 360 CB GLN A 22 -0.045 -21.681 4.276 1.00 0.00 C ATOM 361 CG GLN A 22 -0.558 -22.421 5.502 1.00 0.00 C ATOM 362 CD GLN A 22 0.324 -23.575 5.911 1.00 0.00 C ATOM 363 OE1 GLN A 22 1.241 -23.424 6.714 1.00 0.00 O ATOM 364 NE2 GLN A 22 0.060 -24.727 5.376 1.00 0.00 N ATOM 0 H GLN A 22 -1.816 -19.639 5.529 1.00 0.00 H new ATOM 0 HA GLN A 22 -0.416 -20.010 3.006 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.004 -22.378 3.439 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.973 -21.343 4.469 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.639 -21.721 6.334 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.562 -22.793 5.300 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.709 -24.817 4.712 1.00 0.00 H new ATOM 0 HE22 GLN A 22 0.622 -25.543 5.619 1.00 0.00 H new ATOM 373 N GLY A 23 -2.407 -21.638 2.420 1.00 0.00 N ATOM 374 CA GLY A 23 -3.679 -22.191 1.984 1.00 0.00 C ATOM 375 C GLY A 23 -4.748 -21.141 1.762 1.00 0.00 C ATOM 376 O GLY A 23 -4.499 -20.096 1.123 1.00 0.00 O ATOM 0 H GLY A 23 -1.624 -21.860 1.805 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.527 -22.745 1.058 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.031 -22.905 2.729 1.00 0.00 H new ATOM 380 N GLN A 24 -5.907 -21.372 2.334 1.00 0.00 N ATOM 381 CA GLN A 24 -7.033 -20.486 2.163 1.00 0.00 C ATOM 382 C GLN A 24 -6.813 -19.214 2.955 1.00 0.00 C ATOM 383 O GLN A 24 -7.247 -18.145 2.549 1.00 0.00 O ATOM 384 CB GLN A 24 -8.329 -21.174 2.579 1.00 0.00 C ATOM 385 CG GLN A 24 -9.592 -20.369 2.298 1.00 0.00 C ATOM 386 CD GLN A 24 -9.771 -20.063 0.828 1.00 0.00 C ATOM 387 OE1 GLN A 24 -9.343 -20.829 -0.041 1.00 0.00 O ATOM 388 NE2 GLN A 24 -10.407 -18.970 0.537 1.00 0.00 N ATOM 0 H GLN A 24 -6.095 -22.178 2.930 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.121 -20.226 1.108 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -8.400 -22.130 2.060 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -8.283 -21.393 3.646 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -10.459 -20.923 2.658 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -9.555 -19.435 2.858 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.745 -18.363 1.283 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.569 -18.718 -0.438 1.00 0.00 H new ATOM 397 N ARG A 25 -6.096 -19.327 4.069 1.00 0.00 N ATOM 398 CA ARG A 25 -5.744 -18.170 4.869 1.00 0.00 C ATOM 399 C ARG A 25 -4.908 -17.194 4.064 1.00 0.00 C ATOM 400 O ARG A 25 -5.047 -15.982 4.203 1.00 0.00 O ATOM 401 CB ARG A 25 -4.999 -18.606 6.102 1.00 0.00 C ATOM 402 CG ARG A 25 -5.848 -19.374 7.075 1.00 0.00 C ATOM 403 CD ARG A 25 -6.914 -18.478 7.672 1.00 0.00 C ATOM 404 NE ARG A 25 -7.607 -19.091 8.800 1.00 0.00 N ATOM 405 CZ ARG A 25 -8.837 -18.755 9.210 1.00 0.00 C ATOM 406 NH1 ARG A 25 -9.635 -18.024 8.432 1.00 0.00 N ATOM 407 NH2 ARG A 25 -9.291 -19.213 10.368 1.00 0.00 N ATOM 0 H ARG A 25 -5.749 -20.213 4.435 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.661 -17.663 5.170 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.151 -19.224 5.805 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.593 -17.726 6.602 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.316 -20.219 6.570 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.222 -19.783 7.868 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.455 -17.544 7.998 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.641 -18.224 6.901 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.121 -19.827 9.312 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.311 -17.715 7.516 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -10.570 -17.773 8.753 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.704 -19.818 10.942 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.227 -18.960 10.685 1.00 0.00 H new ATOM 421 N LEU A 26 -4.053 -17.725 3.206 1.00 0.00 N ATOM 422 CA LEU A 26 -3.271 -16.889 2.328 1.00 0.00 C ATOM 423 C LEU A 26 -4.173 -16.194 1.331 1.00 0.00 C ATOM 424 O LEU A 26 -4.036 -14.996 1.113 1.00 0.00 O ATOM 425 CB LEU A 26 -2.144 -17.679 1.647 1.00 0.00 C ATOM 426 CG LEU A 26 -1.358 -16.977 0.521 1.00 0.00 C ATOM 427 CD1 LEU A 26 -0.858 -15.628 0.975 1.00 0.00 C ATOM 428 CD2 LEU A 26 -0.178 -17.834 0.089 1.00 0.00 C ATOM 0 H LEU A 26 -3.887 -18.726 3.103 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.782 -16.120 2.926 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.432 -17.980 2.416 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.575 -18.592 1.237 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.033 -16.836 -0.323 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.307 -15.152 0.164 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.705 -15.001 1.255 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.201 -15.754 1.835 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.368 -17.327 -0.706 1.00 0.00 H new ATOM 0 HD22 LEU A 26 0.485 -17.995 0.939 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.541 -18.795 -0.276 1.00 0.00 H new ATOM 440 N GLN A 27 -5.122 -16.941 0.782 1.00 0.00 N ATOM 441 CA GLN A 27 -6.096 -16.397 -0.156 1.00 0.00 C ATOM 442 C GLN A 27 -6.877 -15.260 0.477 1.00 0.00 C ATOM 443 O GLN A 27 -6.972 -14.183 -0.102 1.00 0.00 O ATOM 444 CB GLN A 27 -7.038 -17.493 -0.651 1.00 0.00 C ATOM 445 CG GLN A 27 -6.353 -18.521 -1.531 1.00 0.00 C ATOM 446 CD GLN A 27 -5.870 -17.942 -2.859 1.00 0.00 C ATOM 447 OE1 GLN A 27 -6.608 -17.002 -3.408 1.00 0.00 O flip ATOM 448 NE2 GLN A 27 -4.865 -18.377 -3.404 1.00 0.00 N flip ATOM 0 H GLN A 27 -5.238 -17.936 0.973 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.556 -15.999 -1.015 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.480 -17.997 0.208 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.856 -17.035 -1.208 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.503 -18.942 -0.994 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.044 -19.341 -1.728 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.314 -19.107 -2.951 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.578 -18.010 -4.311 1.00 0.00 H new ATOM 457 N GLU A 28 -7.384 -15.496 1.688 1.00 0.00 N ATOM 458 CA GLU A 28 -8.124 -14.483 2.431 1.00 0.00 C ATOM 459 C GLU A 28 -7.245 -13.258 2.677 1.00 0.00 C ATOM 460 O GLU A 28 -7.661 -12.131 2.439 1.00 0.00 O ATOM 461 CB GLU A 28 -8.622 -15.032 3.781 1.00 0.00 C ATOM 462 CG GLU A 28 -9.507 -16.265 3.683 1.00 0.00 C ATOM 463 CD GLU A 28 -10.070 -16.702 5.023 1.00 0.00 C ATOM 464 OE1 GLU A 28 -11.272 -16.433 5.289 1.00 0.00 O ATOM 465 OE2 GLU A 28 -9.333 -17.309 5.840 1.00 0.00 O ATOM 0 H GLU A 28 -7.293 -16.387 2.175 1.00 0.00 H new ATOM 0 HA GLU A 28 -8.988 -14.199 1.830 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -7.758 -15.271 4.401 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -9.175 -14.246 4.295 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -10.331 -16.060 2.999 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -8.932 -17.085 3.253 1.00 0.00 H new ATOM 472 N CYS A 29 -6.022 -13.501 3.111 1.00 0.00 N ATOM 473 CA CYS A 29 -5.089 -12.441 3.449 1.00 0.00 C ATOM 474 C CYS A 29 -4.752 -11.577 2.222 1.00 0.00 C ATOM 475 O CYS A 29 -4.979 -10.356 2.239 1.00 0.00 O ATOM 476 CB CYS A 29 -3.819 -13.029 4.073 1.00 0.00 C ATOM 477 SG CYS A 29 -2.695 -11.807 4.843 1.00 0.00 S ATOM 0 H CYS A 29 -5.647 -14.441 3.239 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.566 -11.791 4.183 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.109 -13.760 4.828 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.270 -13.569 3.301 1.00 0.00 H new ATOM 482 N GLN A 30 -4.263 -12.205 1.133 1.00 0.00 N ATOM 483 CA GLN A 30 -3.899 -11.435 -0.072 1.00 0.00 C ATOM 484 C GLN A 30 -5.106 -10.715 -0.678 1.00 0.00 C ATOM 485 O GLN A 30 -4.972 -9.610 -1.211 1.00 0.00 O ATOM 486 CB GLN A 30 -3.182 -12.272 -1.140 1.00 0.00 C ATOM 487 CG GLN A 30 -3.933 -13.500 -1.601 1.00 0.00 C ATOM 488 CD GLN A 30 -3.362 -14.079 -2.866 1.00 0.00 C ATOM 489 OE1 GLN A 30 -3.804 -13.741 -3.965 1.00 0.00 O ATOM 490 NE2 GLN A 30 -2.353 -14.885 -2.746 1.00 0.00 N ATOM 0 H GLN A 30 -4.115 -13.212 1.063 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.186 -10.686 0.273 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -2.986 -11.639 -2.005 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.214 -12.583 -0.747 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -3.907 -14.255 -0.815 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.980 -13.243 -1.762 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.014 -15.143 -1.819 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.899 -15.261 -3.578 1.00 0.00 H new ATOM 499 N GLN A 31 -6.279 -11.339 -0.573 1.00 0.00 N ATOM 500 CA GLN A 31 -7.542 -10.764 -1.030 1.00 0.00 C ATOM 501 C GLN A 31 -7.786 -9.433 -0.349 1.00 0.00 C ATOM 502 O GLN A 31 -8.128 -8.440 -0.994 1.00 0.00 O ATOM 503 CB GLN A 31 -8.677 -11.723 -0.693 1.00 0.00 C ATOM 504 CG GLN A 31 -10.081 -11.193 -0.921 1.00 0.00 C ATOM 505 CD GLN A 31 -11.122 -12.200 -0.498 1.00 0.00 C ATOM 506 OE1 GLN A 31 -10.910 -13.403 -0.585 1.00 0.00 O ATOM 507 NE2 GLN A 31 -12.228 -11.734 0.002 1.00 0.00 N ATOM 0 H GLN A 31 -6.379 -12.268 -0.164 1.00 0.00 H new ATOM 0 HA GLN A 31 -7.496 -10.606 -2.108 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -8.550 -12.628 -1.286 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -8.584 -12.012 0.354 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -10.218 -10.268 -0.361 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -10.214 -10.950 -1.975 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -12.376 -10.727 0.061 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -12.948 -12.376 0.335 1.00 0.00 H new ATOM 516 N ARG A 32 -7.570 -9.415 0.949 1.00 0.00 N ATOM 517 CA ARG A 32 -7.774 -8.229 1.745 1.00 0.00 C ATOM 518 C ARG A 32 -6.735 -7.188 1.402 1.00 0.00 C ATOM 519 O ARG A 32 -7.037 -6.013 1.364 1.00 0.00 O ATOM 520 CB ARG A 32 -7.764 -8.571 3.227 1.00 0.00 C ATOM 521 CG ARG A 32 -8.831 -9.581 3.585 1.00 0.00 C ATOM 522 CD ARG A 32 -8.738 -10.028 5.017 1.00 0.00 C ATOM 523 NE ARG A 32 -9.652 -11.144 5.282 1.00 0.00 N ATOM 524 CZ ARG A 32 -9.574 -11.965 6.338 1.00 0.00 C ATOM 525 NH1 ARG A 32 -8.688 -11.735 7.307 1.00 0.00 N ATOM 526 NH2 ARG A 32 -10.407 -12.991 6.439 1.00 0.00 N ATOM 0 H ARG A 32 -7.248 -10.224 1.480 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.754 -7.810 1.516 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -6.786 -8.966 3.501 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -7.916 -7.662 3.809 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.814 -9.146 3.406 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -8.742 -10.448 2.930 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -7.715 -10.331 5.241 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -8.976 -9.194 5.678 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.404 -11.307 4.612 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -8.064 -10.930 7.247 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -8.634 -12.364 8.108 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.105 -13.154 5.714 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -10.350 -13.617 7.242 1.00 0.00 H new ATOM 540 N CYS A 33 -5.521 -7.635 1.089 1.00 0.00 N ATOM 541 CA CYS A 33 -4.456 -6.732 0.650 1.00 0.00 C ATOM 542 C CYS A 33 -4.860 -6.031 -0.640 1.00 0.00 C ATOM 543 O CYS A 33 -4.555 -4.863 -0.839 1.00 0.00 O ATOM 544 CB CYS A 33 -3.143 -7.481 0.434 1.00 0.00 C ATOM 545 SG CYS A 33 -2.494 -8.306 1.912 1.00 0.00 S ATOM 0 H CYS A 33 -5.249 -8.617 1.131 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.304 -5.993 1.437 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.289 -8.226 -0.348 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.395 -6.778 0.068 1.00 0.00 H new ATOM 550 N GLN A 34 -5.568 -6.755 -1.506 1.00 0.00 N ATOM 551 CA GLN A 34 -6.067 -6.203 -2.757 1.00 0.00 C ATOM 552 C GLN A 34 -7.104 -5.131 -2.486 1.00 0.00 C ATOM 553 O GLN A 34 -7.155 -4.111 -3.165 1.00 0.00 O ATOM 554 CB GLN A 34 -6.649 -7.305 -3.641 1.00 0.00 C ATOM 555 CG GLN A 34 -5.620 -8.316 -4.114 1.00 0.00 C ATOM 556 CD GLN A 34 -6.230 -9.441 -4.920 1.00 0.00 C ATOM 557 OE1 GLN A 34 -6.619 -10.480 -4.374 1.00 0.00 O ATOM 558 NE2 GLN A 34 -6.354 -9.242 -6.201 1.00 0.00 N ATOM 0 H GLN A 34 -5.809 -7.735 -1.358 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.231 -5.748 -3.289 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -7.431 -7.827 -3.089 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -7.123 -6.849 -4.510 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -4.869 -7.807 -4.719 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -5.103 -8.733 -3.250 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -6.021 -8.372 -6.617 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -6.784 -9.956 -6.789 1.00 0.00 H new ATOM 567 N GLN A 35 -7.899 -5.349 -1.463 1.00 0.00 N ATOM 568 CA GLN A 35 -8.928 -4.398 -1.082 1.00 0.00 C ATOM 569 C GLN A 35 -8.286 -3.182 -0.470 1.00 0.00 C ATOM 570 O GLN A 35 -8.665 -2.059 -0.777 1.00 0.00 O ATOM 571 CB GLN A 35 -9.933 -5.032 -0.125 1.00 0.00 C ATOM 572 CG GLN A 35 -10.459 -6.345 -0.648 1.00 0.00 C ATOM 573 CD GLN A 35 -11.033 -6.232 -2.043 1.00 0.00 C ATOM 574 OE1 GLN A 35 -11.618 -5.217 -2.416 1.00 0.00 O ATOM 575 NE2 GLN A 35 -10.780 -7.220 -2.847 1.00 0.00 N ATOM 0 H GLN A 35 -7.855 -6.181 -0.874 1.00 0.00 H new ATOM 0 HA GLN A 35 -9.478 -4.095 -1.973 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -9.460 -5.191 0.844 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -10.765 -4.346 0.035 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.653 -7.079 -0.650 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -11.229 -6.718 0.028 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -10.292 -8.047 -2.502 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -11.069 -7.169 -3.824 1.00 0.00 H new ATOM 584 N GLU A 36 -7.283 -3.421 0.366 1.00 0.00 N ATOM 585 CA GLU A 36 -6.480 -2.361 0.954 1.00 0.00 C ATOM 586 C GLU A 36 -5.886 -1.502 -0.153 1.00 0.00 C ATOM 587 O GLU A 36 -6.031 -0.286 -0.145 1.00 0.00 O ATOM 588 CB GLU A 36 -5.358 -2.950 1.813 1.00 0.00 C ATOM 589 CG GLU A 36 -5.830 -3.699 3.054 1.00 0.00 C ATOM 590 CD GLU A 36 -6.614 -2.823 3.994 1.00 0.00 C ATOM 591 OE1 GLU A 36 -7.843 -2.993 4.107 1.00 0.00 O ATOM 592 OE2 GLU A 36 -6.016 -1.930 4.616 1.00 0.00 O ATOM 0 H GLU A 36 -7.004 -4.359 0.655 1.00 0.00 H new ATOM 0 HA GLU A 36 -7.117 -1.748 1.591 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -4.767 -3.629 1.198 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -4.695 -2.143 2.123 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -6.447 -4.545 2.751 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -4.966 -4.107 3.579 1.00 0.00 H new ATOM 599 N TYR A 37 -5.262 -2.169 -1.111 1.00 0.00 N ATOM 600 CA TYR A 37 -4.701 -1.555 -2.305 1.00 0.00 C ATOM 601 C TYR A 37 -5.738 -0.689 -3.040 1.00 0.00 C ATOM 602 O TYR A 37 -5.471 0.476 -3.365 1.00 0.00 O ATOM 603 CB TYR A 37 -4.144 -2.662 -3.234 1.00 0.00 C ATOM 604 CG TYR A 37 -3.842 -2.212 -4.640 1.00 0.00 C ATOM 605 CD1 TYR A 37 -2.781 -1.371 -4.913 1.00 0.00 C ATOM 606 CD2 TYR A 37 -4.650 -2.616 -5.692 1.00 0.00 C ATOM 607 CE1 TYR A 37 -2.534 -0.935 -6.194 1.00 0.00 C ATOM 608 CE2 TYR A 37 -4.409 -2.198 -6.974 1.00 0.00 C ATOM 609 CZ TYR A 37 -3.354 -1.357 -7.226 1.00 0.00 C ATOM 610 OH TYR A 37 -3.146 -0.902 -8.511 1.00 0.00 O ATOM 0 H TYR A 37 -5.128 -3.180 -1.079 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.890 -0.890 -2.007 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -3.232 -3.063 -2.792 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -4.864 -3.479 -3.275 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -2.135 -1.051 -4.109 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -5.485 -3.273 -5.497 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -1.707 -0.269 -6.393 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -5.045 -2.528 -7.782 1.00 0.00 H new ATOM 0 HH TYR A 37 -3.667 -1.445 -9.139 1.00 0.00 H new ATOM 620 N GLN A 38 -6.914 -1.245 -3.284 1.00 0.00 N ATOM 621 CA GLN A 38 -7.973 -0.519 -3.973 1.00 0.00 C ATOM 622 C GLN A 38 -8.460 0.670 -3.145 1.00 0.00 C ATOM 623 O GLN A 38 -8.676 1.752 -3.676 1.00 0.00 O ATOM 624 CB GLN A 38 -9.142 -1.442 -4.350 1.00 0.00 C ATOM 625 CG GLN A 38 -8.780 -2.518 -5.374 1.00 0.00 C ATOM 626 CD GLN A 38 -9.947 -3.430 -5.755 1.00 0.00 C ATOM 627 OE1 GLN A 38 -10.850 -3.661 -4.851 1.00 0.00 O flip ATOM 628 NE2 GLN A 38 -10.019 -3.933 -6.881 1.00 0.00 N flip ATOM 0 H GLN A 38 -7.161 -2.198 -3.016 1.00 0.00 H new ATOM 0 HA GLN A 38 -7.548 -0.132 -4.899 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -9.516 -1.925 -3.447 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -9.956 -0.836 -4.747 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -8.400 -2.035 -6.274 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.970 -3.128 -4.974 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -9.297 -3.737 -7.574 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -10.800 -4.545 -7.117 1.00 0.00 H new ATOM 637 N ARG A 39 -8.573 0.483 -1.844 1.00 0.00 N ATOM 638 CA ARG A 39 -9.045 1.541 -0.958 1.00 0.00 C ATOM 639 C ARG A 39 -7.978 2.598 -0.701 1.00 0.00 C ATOM 640 O ARG A 39 -8.295 3.701 -0.254 1.00 0.00 O ATOM 641 CB ARG A 39 -9.580 0.996 0.367 1.00 0.00 C ATOM 642 CG ARG A 39 -10.817 0.105 0.249 1.00 0.00 C ATOM 643 CD ARG A 39 -11.986 0.821 -0.426 1.00 0.00 C ATOM 644 NE ARG A 39 -12.408 2.049 0.278 1.00 0.00 N ATOM 645 CZ ARG A 39 -13.432 2.839 -0.108 1.00 0.00 C ATOM 646 NH1 ARG A 39 -14.159 2.513 -1.172 1.00 0.00 N ATOM 647 NH2 ARG A 39 -13.737 3.932 0.592 1.00 0.00 N ATOM 0 H ARG A 39 -8.345 -0.392 -1.372 1.00 0.00 H new ATOM 0 HA ARG A 39 -9.873 2.018 -1.483 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -8.788 0.429 0.855 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -9.818 1.837 1.019 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -10.564 -0.790 -0.320 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -11.121 -0.224 1.243 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -11.705 1.075 -1.448 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -12.833 0.138 -0.489 1.00 0.00 H new ATOM 0 HE ARG A 39 -11.890 2.319 1.114 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -13.943 1.666 -1.697 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -14.933 3.110 -1.463 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -13.196 4.173 1.422 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -14.512 4.527 0.297 1.00 0.00 H new ATOM 661 N GLU A 40 -6.718 2.274 -0.955 1.00 0.00 N ATOM 662 CA GLU A 40 -5.669 3.271 -0.830 1.00 0.00 C ATOM 663 C GLU A 40 -5.716 4.208 -1.994 1.00 0.00 C ATOM 664 O GLU A 40 -5.424 5.382 -1.861 1.00 0.00 O ATOM 665 CB GLU A 40 -4.291 2.661 -0.812 1.00 0.00 C ATOM 666 CG GLU A 40 -3.875 1.962 0.443 1.00 0.00 C ATOM 667 CD GLU A 40 -2.423 1.610 0.361 1.00 0.00 C ATOM 668 OE1 GLU A 40 -2.075 0.419 0.391 1.00 0.00 O ATOM 669 OE2 GLU A 40 -1.589 2.557 0.206 1.00 0.00 O ATOM 0 H GLU A 40 -6.403 1.348 -1.243 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.847 3.785 0.114 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.225 1.949 -1.634 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -3.568 3.451 -1.016 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.056 2.603 1.306 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -4.471 1.060 0.584 1.00 0.00 H new ATOM 676 N LYS A 41 -6.108 3.696 -3.127 1.00 0.00 N ATOM 677 CA LYS A 41 -6.198 4.510 -4.302 1.00 0.00 C ATOM 678 C LYS A 41 -7.532 5.220 -4.298 1.00 0.00 C ATOM 679 O LYS A 41 -7.623 6.426 -4.565 1.00 0.00 O ATOM 680 CB LYS A 41 -6.025 3.666 -5.566 1.00 0.00 C ATOM 681 CG LYS A 41 -4.727 2.860 -5.595 1.00 0.00 C ATOM 682 CD LYS A 41 -4.473 2.242 -6.964 1.00 0.00 C ATOM 683 CE LYS A 41 -5.607 1.342 -7.421 1.00 0.00 C ATOM 684 NZ LYS A 41 -5.366 0.807 -8.785 1.00 0.00 N ATOM 0 H LYS A 41 -6.370 2.719 -3.260 1.00 0.00 H new ATOM 0 HA LYS A 41 -5.396 5.248 -4.298 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -6.869 2.982 -5.653 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -6.055 4.321 -6.436 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.892 3.507 -5.328 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -4.772 2.072 -4.843 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -4.328 3.037 -7.696 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -3.548 1.666 -6.932 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -5.721 0.515 -6.720 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -6.543 1.901 -7.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -6.216 0.310 -9.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -5.148 1.591 -9.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -4.564 0.145 -8.762 1.00 0.00 H new ATOM 698 N GLY A 42 -8.552 4.481 -3.937 1.00 0.00 N ATOM 699 CA GLY A 42 -9.871 5.009 -3.850 1.00 0.00 C ATOM 700 C GLY A 42 -10.683 4.579 -5.025 1.00 0.00 C ATOM 701 O GLY A 42 -10.907 3.381 -5.226 1.00 0.00 O ATOM 0 H GLY A 42 -8.479 3.493 -3.696 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -10.345 4.670 -2.929 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -9.831 6.097 -3.806 1.00 0.00 H new ATOM 705 N GLN A 43 -11.080 5.525 -5.813 1.00 0.00 N ATOM 706 CA GLN A 43 -11.861 5.269 -7.003 1.00 0.00 C ATOM 707 C GLN A 43 -10.915 4.989 -8.165 1.00 0.00 C ATOM 708 O GLN A 43 -9.705 5.186 -8.035 1.00 0.00 O ATOM 709 CB GLN A 43 -12.757 6.477 -7.304 1.00 0.00 C ATOM 710 CG GLN A 43 -11.999 7.788 -7.419 1.00 0.00 C ATOM 711 CD GLN A 43 -12.857 8.977 -7.802 1.00 0.00 C ATOM 712 OE1 GLN A 43 -12.370 9.917 -8.422 1.00 0.00 O ATOM 713 NE2 GLN A 43 -14.113 8.967 -7.452 1.00 0.00 N ATOM 0 H GLN A 43 -10.874 6.512 -5.656 1.00 0.00 H new ATOM 0 HA GLN A 43 -12.502 4.401 -6.852 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -13.295 6.296 -8.235 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -13.505 6.568 -6.516 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -11.514 7.998 -6.466 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -11.208 7.672 -8.160 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -14.493 8.173 -6.937 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -14.716 9.753 -7.693 1.00 0.00 H new ATOM 722 N HIS A 44 -11.436 4.541 -9.282 1.00 0.00 N ATOM 723 CA HIS A 44 -10.577 4.264 -10.424 1.00 0.00 C ATOM 724 C HIS A 44 -10.523 5.455 -11.372 1.00 0.00 C ATOM 725 O HIS A 44 -9.760 5.462 -12.353 1.00 0.00 O ATOM 726 CB HIS A 44 -10.925 2.934 -11.149 1.00 0.00 C ATOM 727 CG HIS A 44 -12.330 2.788 -11.684 1.00 0.00 C ATOM 728 ND1 HIS A 44 -13.175 1.759 -11.330 1.00 0.00 N ATOM 729 CD2 HIS A 44 -12.999 3.512 -12.615 1.00 0.00 C ATOM 730 CE1 HIS A 44 -14.298 1.878 -12.038 1.00 0.00 C ATOM 731 NE2 HIS A 44 -14.250 2.931 -12.836 1.00 0.00 N ATOM 0 H HIS A 44 -12.429 4.361 -9.431 1.00 0.00 H new ATOM 0 HA HIS A 44 -9.571 4.114 -10.031 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -10.232 2.811 -11.981 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -10.740 2.113 -10.456 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -12.624 4.397 -13.107 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -15.138 1.202 -11.969 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -14.974 3.252 -13.478 1.00 0.00 H new ATOM 739 N GLN A 45 -11.347 6.445 -11.083 1.00 0.00 N ATOM 740 CA GLN A 45 -11.347 7.692 -11.805 1.00 0.00 C ATOM 741 C GLN A 45 -10.098 8.476 -11.404 1.00 0.00 C ATOM 742 O GLN A 45 -9.932 8.856 -10.234 1.00 0.00 O ATOM 743 CB GLN A 45 -12.623 8.486 -11.485 1.00 0.00 C ATOM 744 CG GLN A 45 -12.746 9.828 -12.200 1.00 0.00 C ATOM 745 CD GLN A 45 -12.770 9.697 -13.709 1.00 0.00 C ATOM 746 OE1 GLN A 45 -11.726 9.739 -14.369 1.00 0.00 O ATOM 747 NE2 GLN A 45 -13.939 9.538 -14.267 1.00 0.00 N ATOM 0 H GLN A 45 -12.038 6.400 -10.334 1.00 0.00 H new ATOM 0 HA GLN A 45 -11.332 7.510 -12.880 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -13.487 7.874 -11.743 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -12.664 8.660 -10.410 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -13.657 10.327 -11.870 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -11.911 10.466 -11.910 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -14.780 9.508 -13.690 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -14.012 9.444 -15.280 1.00 0.00 H new ATOM 756 N GLY A 46 -9.234 8.689 -12.352 1.00 0.00 N ATOM 757 CA GLY A 46 -7.983 9.349 -12.098 1.00 0.00 C ATOM 758 C GLY A 46 -6.940 8.823 -13.041 1.00 0.00 C ATOM 759 O GLY A 46 -6.442 9.548 -13.897 1.00 0.00 O ATOM 0 H GLY A 46 -9.374 8.411 -13.323 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -8.095 10.426 -12.226 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -7.674 9.181 -11.066 1.00 0.00 H new ATOM 763 N GLU A 47 -6.677 7.537 -12.948 1.00 0.00 N ATOM 764 CA GLU A 47 -5.730 6.858 -13.834 1.00 0.00 C ATOM 765 C GLU A 47 -6.435 6.339 -15.063 1.00 0.00 C ATOM 766 O GLU A 47 -5.900 5.535 -15.833 1.00 0.00 O ATOM 767 CB GLU A 47 -4.958 5.753 -13.112 1.00 0.00 C ATOM 768 CG GLU A 47 -3.727 6.250 -12.359 1.00 0.00 C ATOM 769 CD GLU A 47 -4.012 7.376 -11.397 1.00 0.00 C ATOM 770 OE1 GLU A 47 -4.556 7.122 -10.306 1.00 0.00 O ATOM 771 OE2 GLU A 47 -3.670 8.524 -11.699 1.00 0.00 O ATOM 0 H GLU A 47 -7.110 6.924 -12.258 1.00 0.00 H new ATOM 0 HA GLU A 47 -4.989 7.591 -14.154 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.626 5.256 -12.409 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -4.648 5.004 -13.841 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -3.289 5.417 -11.809 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -2.981 6.582 -13.081 1.00 0.00 H new ATOM 778 N THR A 48 -7.620 6.869 -15.256 1.00 0.00 N ATOM 779 CA THR A 48 -8.439 6.653 -16.403 1.00 0.00 C ATOM 780 C THR A 48 -7.764 7.269 -17.635 1.00 0.00 C ATOM 781 O THR A 48 -8.055 6.915 -18.782 1.00 0.00 O ATOM 782 CB THR A 48 -9.784 7.332 -16.133 1.00 0.00 C ATOM 783 OG1 THR A 48 -9.562 8.453 -15.239 1.00 0.00 O ATOM 784 CG2 THR A 48 -10.774 6.376 -15.498 1.00 0.00 C ATOM 0 H THR A 48 -8.052 7.494 -14.575 1.00 0.00 H new ATOM 0 HA THR A 48 -8.584 5.589 -16.593 1.00 0.00 H new ATOM 0 HB THR A 48 -10.203 7.666 -17.083 1.00 0.00 H new ATOM 0 HG1 THR A 48 -10.423 8.776 -14.899 1.00 0.00 H new ATOM 0 HG21 THR A 48 -11.717 6.893 -15.321 1.00 0.00 H new ATOM 0 HG22 THR A 48 -10.943 5.531 -16.165 1.00 0.00 H new ATOM 0 HG23 THR A 48 -10.375 6.015 -14.550 1.00 0.00 H new ATOM 792 N ASN A 49 -6.847 8.173 -17.368 1.00 0.00 N ATOM 793 CA ASN A 49 -6.062 8.819 -18.369 1.00 0.00 C ATOM 794 C ASN A 49 -4.598 8.586 -18.014 1.00 0.00 C ATOM 795 O ASN A 49 -3.975 7.662 -18.574 1.00 0.00 O ATOM 796 CB ASN A 49 -6.386 10.316 -18.396 1.00 0.00 C ATOM 797 CG ASN A 49 -5.748 11.037 -19.563 1.00 0.00 C ATOM 798 OD1 ASN A 49 -4.633 11.541 -19.478 1.00 0.00 O ATOM 799 ND2 ASN A 49 -6.453 11.091 -20.661 1.00 0.00 N ATOM 800 OXT ASN A 49 -4.092 9.246 -17.084 1.00 0.00 O ATOM 0 H ASN A 49 -6.629 8.480 -16.420 1.00 0.00 H new ATOM 0 HA ASN A 49 -6.277 8.418 -19.359 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -7.467 10.448 -18.442 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -6.048 10.772 -17.465 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -6.080 11.564 -21.484 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -7.377 10.660 -20.695 1.00 0.00 H new TER 807 ASN A 49