USER MOD reduce.3.24.130724 H: found=0, std=0, add=390, rem=0, adj=12 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 38 GLN : amide:sc= -0.0924 K(o=1.2,f=-13!) USER MOD Set 1.2: A 41 LYS NZ :NH3+ -179:sc= 1.27 (180deg=0) USER MOD Set 2.1: A 14 GLN :FLIP amide:sc= 0.0188 F(o=-1.5!,f=0.036) USER MOD Set 2.2: A 18 GLN :FLIP amide:sc= 0.0173 F(o=-2.1,f=0.036) USER MOD Single : A 1 ARG N :NH3+ 145:sc= 0.0791 (180deg=-0.0021) USER MOD Single : A 5 LYS NZ :NH3+ -168:sc= 2.24 (180deg=2.03) USER MOD Single : A 6 SER OG : rot 102:sc= -2.04! 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 : amide:sc= 0.117 K(o=0.12,f=-3.7!) USER MOD Single : A 19 SER OG : rot 84:sc= 0.956 USER MOD Single : A 21 GLN : amide:sc= -0.0533 K(o=-0.053,f=-0.76) USER MOD Single : A 22 GLN :FLIP amide:sc= 0 F(o=-0.9,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.293 K(o=-0.29,f=-1.1) USER MOD Single : A 27 GLN : amide:sc= -0.146 X(o=-0.15,f=-0.16) USER MOD Single : A 30 GLN :FLIP amide:sc=-0.00731 F(o=-1.6,f=-0.0073) USER MOD Single : A 31 GLN : amide:sc= -0.728 K(o=-0.73,f=-5.6!) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 35 GLN : amide:sc= -0.0323 X(o=-0.032,f=-0.058) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -0.663 K(o=-0.66,f=-4.8!) USER MOD Single : A 44 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 45 GLN : amide:sc=-0.00872 X(o=-0.0087,f=-0.0087) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.247 K(o=-0.25,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 9.214 4.399 -13.988 1.00 0.00 N ATOM 2 CA ARG A 1 9.607 3.084 -13.489 1.00 0.00 C ATOM 3 C ARG A 1 9.164 2.927 -12.051 1.00 0.00 C ATOM 4 O ARG A 1 8.993 3.921 -11.332 1.00 0.00 O ATOM 5 CB ARG A 1 11.122 2.870 -13.601 1.00 0.00 C ATOM 6 CG ARG A 1 11.957 3.861 -12.813 1.00 0.00 C ATOM 7 CD ARG A 1 13.433 3.548 -12.911 1.00 0.00 C ATOM 8 NE ARG A 1 14.243 4.520 -12.178 1.00 0.00 N ATOM 9 CZ ARG A 1 15.569 4.649 -12.296 1.00 0.00 C ATOM 10 NH1 ARG A 1 16.248 3.879 -13.143 1.00 0.00 N ATOM 11 NH2 ARG A 1 16.215 5.556 -11.577 1.00 0.00 N ATOM 0 H1 ARG A 1 9.939 4.752 -14.645 1.00 0.00 H new ATOM 0 H2 ARG A 1 8.304 4.324 -14.485 1.00 0.00 H new ATOM 0 H3 ARG A 1 9.119 5.059 -13.190 1.00 0.00 H new ATOM 0 HA ARG A 1 9.118 2.329 -14.105 1.00 0.00 H new ATOM 0 HB2 ARG A 1 11.360 1.862 -13.261 1.00 0.00 H new ATOM 0 HB3 ARG A 1 11.408 2.928 -14.651 1.00 0.00 H new ATOM 0 HG2 ARG A 1 11.773 4.869 -13.185 1.00 0.00 H new ATOM 0 HG3 ARG A 1 11.650 3.846 -11.767 1.00 0.00 H new ATOM 0 HD2 ARG A 1 13.620 2.549 -12.518 1.00 0.00 H new ATOM 0 HD3 ARG A 1 13.734 3.540 -13.959 1.00 0.00 H new ATOM 0 HE ARG A 1 13.762 5.144 -11.530 1.00 0.00 H new ATOM 0 HH11 ARG A 1 15.757 3.185 -13.707 1.00 0.00 H new ATOM 0 HH12 ARG A 1 17.259 3.983 -13.228 1.00 0.00 H new ATOM 0 HH21 ARG A 1 15.701 6.157 -10.933 1.00 0.00 H new ATOM 0 HH22 ARG A 1 17.226 5.653 -11.668 1.00 0.00 H new ATOM 27 N GLY A 2 8.974 1.704 -11.635 1.00 0.00 N ATOM 28 CA GLY A 2 8.556 1.432 -10.297 1.00 0.00 C ATOM 29 C GLY A 2 7.087 1.103 -10.248 1.00 0.00 C ATOM 30 O GLY A 2 6.329 1.532 -11.128 1.00 0.00 O ATOM 0 H GLY A 2 9.105 0.875 -12.215 1.00 0.00 H new ATOM 0 HA2 GLY A 2 9.133 0.599 -9.894 1.00 0.00 H new ATOM 0 HA3 GLY A 2 8.760 2.297 -9.665 1.00 0.00 H new ATOM 34 N PRO A 3 6.648 0.316 -9.274 1.00 0.00 N ATOM 35 CA PRO A 3 5.238 -0.014 -9.124 1.00 0.00 C ATOM 36 C PRO A 3 4.457 1.165 -8.537 1.00 0.00 C ATOM 37 O PRO A 3 5.052 2.105 -7.974 1.00 0.00 O ATOM 38 CB PRO A 3 5.253 -1.186 -8.138 1.00 0.00 C ATOM 39 CG PRO A 3 6.492 -0.994 -7.332 1.00 0.00 C ATOM 40 CD PRO A 3 7.491 -0.339 -8.248 1.00 0.00 C ATOM 0 HA PRO A 3 4.757 -0.252 -10.073 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.365 -1.181 -7.505 1.00 0.00 H new ATOM 0 HB3 PRO A 3 5.266 -2.142 -8.661 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.296 -0.370 -6.460 1.00 0.00 H new ATOM 0 HG3 PRO A 3 6.869 -1.948 -6.964 1.00 0.00 H new ATOM 0 HD2 PRO A 3 8.109 0.384 -7.716 1.00 0.00 H new ATOM 0 HD3 PRO A 3 8.167 -1.070 -8.692 1.00 0.00 H new ATOM 48 N ASP A 4 3.157 1.143 -8.682 1.00 0.00 N ATOM 49 CA ASP A 4 2.305 2.185 -8.124 1.00 0.00 C ATOM 50 C ASP A 4 2.195 1.980 -6.630 1.00 0.00 C ATOM 51 O ASP A 4 2.568 0.914 -6.117 1.00 0.00 O ATOM 52 CB ASP A 4 0.887 2.158 -8.759 1.00 0.00 C ATOM 53 CG ASP A 4 -0.035 3.293 -8.291 1.00 0.00 C ATOM 54 OD1 ASP A 4 0.029 4.396 -8.849 1.00 0.00 O ATOM 55 OD2 ASP A 4 -0.819 3.099 -7.317 1.00 0.00 O ATOM 0 H ASP A 4 2.653 0.412 -9.185 1.00 0.00 H new ATOM 0 HA ASP A 4 2.752 3.154 -8.343 1.00 0.00 H new ATOM 0 HB2 ASP A 4 0.986 2.209 -9.843 1.00 0.00 H new ATOM 0 HB3 ASP A 4 0.415 1.203 -8.527 1.00 0.00 H new ATOM 60 N LYS A 5 1.671 2.981 -5.966 1.00 0.00 N ATOM 61 CA LYS A 5 1.401 3.011 -4.521 1.00 0.00 C ATOM 62 C LYS A 5 0.704 1.716 -4.141 1.00 0.00 C ATOM 63 O LYS A 5 1.081 1.022 -3.196 1.00 0.00 O ATOM 64 CB LYS A 5 0.382 4.122 -4.221 1.00 0.00 C ATOM 65 CG LYS A 5 0.595 5.446 -4.946 1.00 0.00 C ATOM 66 CD LYS A 5 -0.561 6.419 -4.688 1.00 0.00 C ATOM 67 CE LYS A 5 -1.933 5.840 -5.095 1.00 0.00 C ATOM 68 NZ LYS A 5 -2.006 5.451 -6.532 1.00 0.00 N ATOM 0 H LYS A 5 1.402 3.849 -6.429 1.00 0.00 H new ATOM 0 HA LYS A 5 2.338 3.161 -3.984 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.612 3.751 -4.470 1.00 0.00 H new ATOM 0 HB3 LYS A 5 0.391 4.314 -3.148 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.531 5.896 -4.616 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.688 5.265 -6.017 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -0.581 6.679 -3.630 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -0.383 7.342 -5.240 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -2.149 4.968 -4.478 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -2.708 6.578 -4.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -2.996 5.264 -6.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -1.634 6.224 -7.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -1.439 4.593 -6.689 1.00 0.00 H new ATOM 82 N SER A 6 -0.286 1.408 -4.943 1.00 0.00 N ATOM 83 CA SER A 6 -1.156 0.292 -4.778 1.00 0.00 C ATOM 84 C SER A 6 -0.406 -1.040 -4.865 1.00 0.00 C ATOM 85 O SER A 6 -0.579 -1.902 -4.018 1.00 0.00 O ATOM 86 CB SER A 6 -2.205 0.385 -5.856 1.00 0.00 C ATOM 87 OG SER A 6 -2.624 1.729 -5.970 1.00 0.00 O ATOM 0 H SER A 6 -0.510 1.964 -5.768 1.00 0.00 H new ATOM 0 HA SER A 6 -1.608 0.320 -3.786 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.802 0.034 -6.806 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.053 -0.255 -5.613 1.00 0.00 H new ATOM 0 HG SER A 6 -2.196 2.140 -6.750 1.00 0.00 H new ATOM 93 N TYR A 7 0.445 -1.204 -5.864 1.00 0.00 N ATOM 94 CA TYR A 7 1.133 -2.474 -6.011 1.00 0.00 C ATOM 95 C TYR A 7 2.258 -2.575 -4.985 1.00 0.00 C ATOM 96 O TYR A 7 2.621 -3.656 -4.546 1.00 0.00 O ATOM 97 CB TYR A 7 1.658 -2.684 -7.438 1.00 0.00 C ATOM 98 CG TYR A 7 2.159 -4.096 -7.677 1.00 0.00 C ATOM 99 CD1 TYR A 7 3.506 -4.412 -7.570 1.00 0.00 C ATOM 100 CD2 TYR A 7 1.270 -5.120 -7.983 1.00 0.00 C ATOM 101 CE1 TYR A 7 3.952 -5.704 -7.759 1.00 0.00 C ATOM 102 CE2 TYR A 7 1.711 -6.414 -8.179 1.00 0.00 C ATOM 103 CZ TYR A 7 3.052 -6.700 -8.063 1.00 0.00 C ATOM 104 OH TYR A 7 3.499 -7.989 -8.235 1.00 0.00 O ATOM 0 H TYR A 7 0.671 -0.498 -6.565 1.00 0.00 H new ATOM 0 HA TYR A 7 0.414 -3.272 -5.826 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.863 -2.460 -8.150 1.00 0.00 H new ATOM 0 HB3 TYR A 7 2.467 -1.979 -7.631 1.00 0.00 H new ATOM 0 HD1 TYR A 7 4.217 -3.634 -7.335 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.216 -4.900 -8.069 1.00 0.00 H new ATOM 0 HE1 TYR A 7 5.004 -5.933 -7.669 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.008 -7.197 -8.422 1.00 0.00 H new ATOM 0 HH TYR A 7 2.740 -8.573 -8.444 1.00 0.00 H new ATOM 114 N LYS A 8 2.776 -1.434 -4.605 1.00 0.00 N ATOM 115 CA LYS A 8 3.821 -1.329 -3.605 1.00 0.00 C ATOM 116 C LYS A 8 3.288 -1.826 -2.249 1.00 0.00 C ATOM 117 O LYS A 8 3.867 -2.725 -1.617 1.00 0.00 O ATOM 118 CB LYS A 8 4.266 0.137 -3.518 1.00 0.00 C ATOM 119 CG LYS A 8 5.387 0.414 -2.544 1.00 0.00 C ATOM 120 CD LYS A 8 5.800 1.889 -2.550 1.00 0.00 C ATOM 121 CE LYS A 8 4.702 2.820 -2.051 1.00 0.00 C ATOM 122 NZ LYS A 8 5.141 4.238 -2.064 1.00 0.00 N ATOM 0 H LYS A 8 2.482 -0.534 -4.985 1.00 0.00 H new ATOM 0 HA LYS A 8 4.677 -1.946 -3.878 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.579 0.464 -4.510 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.405 0.745 -3.239 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.073 0.129 -1.540 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.248 -0.205 -2.797 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.685 2.015 -1.927 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.080 2.177 -3.563 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.816 2.707 -2.676 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.416 2.536 -1.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.369 4.844 -1.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.971 4.350 -1.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.390 4.515 -3.035 1.00 0.00 H new ATOM 136 N ARG A 9 2.150 -1.278 -1.846 1.00 0.00 N ATOM 137 CA ARG A 9 1.512 -1.663 -0.592 1.00 0.00 C ATOM 138 C ARG A 9 1.012 -3.111 -0.684 1.00 0.00 C ATOM 139 O ARG A 9 1.067 -3.866 0.288 1.00 0.00 O ATOM 140 CB ARG A 9 0.360 -0.687 -0.247 1.00 0.00 C ATOM 141 CG ARG A 9 -0.776 -0.701 -1.250 1.00 0.00 C ATOM 142 CD ARG A 9 -1.767 0.411 -1.041 1.00 0.00 C ATOM 143 NE ARG A 9 -2.585 0.280 0.168 1.00 0.00 N ATOM 144 CZ ARG A 9 -3.399 1.263 0.574 1.00 0.00 C ATOM 145 NH1 ARG A 9 -3.260 2.475 0.051 1.00 0.00 N ATOM 146 NH2 ARG A 9 -4.299 1.072 1.533 1.00 0.00 N ATOM 0 H ARG A 9 1.647 -0.562 -2.371 1.00 0.00 H new ATOM 0 HA ARG A 9 2.243 -1.606 0.214 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.034 -0.939 0.738 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.761 0.324 -0.181 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.364 -0.627 -2.256 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.295 -1.658 -1.188 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.228 1.357 -0.998 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.427 0.459 -1.907 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.533 -0.580 0.713 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.540 2.648 -0.651 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.873 3.233 0.351 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.382 0.159 1.979 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.906 1.839 1.823 1.00 0.00 H new ATOM 160 N LEU A 10 0.559 -3.494 -1.877 1.00 0.00 N ATOM 161 CA LEU A 10 0.075 -4.830 -2.120 1.00 0.00 C ATOM 162 C LEU A 10 1.166 -5.860 -1.972 1.00 0.00 C ATOM 163 O LEU A 10 0.974 -6.841 -1.265 1.00 0.00 O ATOM 164 CB LEU A 10 -0.575 -4.953 -3.503 1.00 0.00 C ATOM 165 CG LEU A 10 -0.947 -6.373 -3.954 1.00 0.00 C ATOM 166 CD1 LEU A 10 -1.888 -7.047 -2.968 1.00 0.00 C ATOM 167 CD2 LEU A 10 -1.545 -6.365 -5.348 1.00 0.00 C ATOM 0 H LEU A 10 0.522 -2.881 -2.692 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.683 -5.025 -1.362 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.478 -4.343 -3.512 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.105 -4.527 -4.240 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.026 -6.955 -3.982 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.128 -8.050 -3.322 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.407 -7.112 -1.992 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.804 -6.463 -2.882 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.799 -7.384 -5.641 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.445 -5.751 -5.354 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.821 -5.955 -6.052 1.00 0.00 H new ATOM 179 N GLN A 11 2.301 -5.638 -2.623 1.00 0.00 N ATOM 180 CA GLN A 11 3.377 -6.610 -2.610 1.00 0.00 C ATOM 181 C GLN A 11 3.870 -6.874 -1.205 1.00 0.00 C ATOM 182 O GLN A 11 3.958 -8.023 -0.805 1.00 0.00 O ATOM 183 CB GLN A 11 4.521 -6.256 -3.578 1.00 0.00 C ATOM 184 CG GLN A 11 5.297 -4.994 -3.256 1.00 0.00 C ATOM 185 CD GLN A 11 6.291 -4.661 -4.331 1.00 0.00 C ATOM 186 OE1 GLN A 11 7.448 -5.089 -4.300 1.00 0.00 O ATOM 187 NE2 GLN A 11 5.854 -3.922 -5.298 1.00 0.00 N ATOM 0 H GLN A 11 2.496 -4.795 -3.164 1.00 0.00 H new ATOM 0 HA GLN A 11 2.957 -7.543 -2.985 1.00 0.00 H new ATOM 0 HB2 GLN A 11 5.220 -7.092 -3.604 1.00 0.00 H new ATOM 0 HB3 GLN A 11 4.105 -6.157 -4.580 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.603 -4.162 -3.132 1.00 0.00 H new ATOM 0 HG3 GLN A 11 5.817 -5.119 -2.306 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.891 -3.587 -5.289 1.00 0.00 H new ATOM 0 HE22 GLN A 11 6.473 -3.674 -6.070 1.00 0.00 H new ATOM 196 N GLU A 12 4.102 -5.822 -0.429 1.00 0.00 N ATOM 197 CA GLU A 12 4.547 -6.001 0.946 1.00 0.00 C ATOM 198 C GLU A 12 3.494 -6.757 1.769 1.00 0.00 C ATOM 199 O GLU A 12 3.815 -7.698 2.508 1.00 0.00 O ATOM 200 CB GLU A 12 4.912 -4.666 1.602 1.00 0.00 C ATOM 201 CG GLU A 12 6.122 -3.978 0.979 1.00 0.00 C ATOM 202 CD GLU A 12 6.520 -2.721 1.709 1.00 0.00 C ATOM 203 OE1 GLU A 12 6.502 -1.636 1.113 1.00 0.00 O ATOM 204 OE2 GLU A 12 6.856 -2.784 2.911 1.00 0.00 O ATOM 0 H GLU A 12 3.992 -4.851 -0.723 1.00 0.00 H new ATOM 0 HA GLU A 12 5.454 -6.606 0.922 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.054 -3.996 1.540 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.108 -4.835 2.661 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.964 -4.670 0.972 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.901 -3.734 -0.060 1.00 0.00 H new ATOM 211 N CYS A 13 2.242 -6.391 1.575 1.00 0.00 N ATOM 212 CA CYS A 13 1.143 -6.999 2.296 1.00 0.00 C ATOM 213 C CYS A 13 0.975 -8.490 1.928 1.00 0.00 C ATOM 214 O CYS A 13 0.976 -9.363 2.811 1.00 0.00 O ATOM 215 CB CYS A 13 -0.149 -6.206 2.056 1.00 0.00 C ATOM 216 SG CYS A 13 -1.588 -6.733 3.057 1.00 0.00 S ATOM 0 H CYS A 13 1.959 -5.666 0.915 1.00 0.00 H new ATOM 0 HA CYS A 13 1.372 -6.965 3.361 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.048 -5.153 2.259 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.413 -6.284 1.001 1.00 0.00 H new ATOM 221 N GLN A 14 0.895 -8.799 0.625 1.00 0.00 N ATOM 222 CA GLN A 14 0.693 -10.179 0.189 1.00 0.00 C ATOM 223 C GLN A 14 1.899 -11.046 0.502 1.00 0.00 C ATOM 224 O GLN A 14 1.748 -12.212 0.794 1.00 0.00 O ATOM 225 CB GLN A 14 0.340 -10.299 -1.303 1.00 0.00 C ATOM 226 CG GLN A 14 1.394 -9.758 -2.242 1.00 0.00 C ATOM 227 CD GLN A 14 1.218 -10.241 -3.653 1.00 0.00 C ATOM 228 OE1 GLN A 14 0.476 -9.531 -4.441 1.00 0.00 O flip ATOM 229 NE2 GLN A 14 1.760 -11.269 -4.023 1.00 0.00 N flip ATOM 0 H GLN A 14 0.967 -8.119 -0.132 1.00 0.00 H new ATOM 0 HA GLN A 14 -0.165 -10.539 0.757 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.166 -11.349 -1.539 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.596 -9.772 -1.485 1.00 0.00 H new ATOM 0 HG2 GLN A 14 1.361 -8.669 -2.229 1.00 0.00 H new ATOM 0 HG3 GLN A 14 2.380 -10.052 -1.882 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.338 -11.803 -3.374 1.00 0.00 H new ATOM 0 HE22 GLN A 14 1.635 -11.595 -4.982 1.00 0.00 H new ATOM 238 N ARG A 15 3.095 -10.479 0.459 1.00 0.00 N ATOM 239 CA ARG A 15 4.293 -11.241 0.753 1.00 0.00 C ATOM 240 C ARG A 15 4.375 -11.626 2.203 1.00 0.00 C ATOM 241 O ARG A 15 4.949 -12.666 2.554 1.00 0.00 O ATOM 242 CB ARG A 15 5.524 -10.554 0.247 1.00 0.00 C ATOM 243 CG ARG A 15 5.545 -10.557 -1.252 1.00 0.00 C ATOM 244 CD ARG A 15 6.729 -9.862 -1.768 1.00 0.00 C ATOM 245 NE ARG A 15 6.748 -9.853 -3.227 1.00 0.00 N ATOM 246 CZ ARG A 15 7.210 -8.857 -3.991 1.00 0.00 C ATOM 247 NH1 ARG A 15 7.635 -7.732 -3.439 1.00 0.00 N ATOM 248 NH2 ARG A 15 7.225 -8.987 -5.309 1.00 0.00 N ATOM 0 H ARG A 15 3.259 -9.500 0.225 1.00 0.00 H new ATOM 0 HA ARG A 15 4.228 -12.181 0.205 1.00 0.00 H new ATOM 0 HB2 ARG A 15 5.553 -9.529 0.615 1.00 0.00 H new ATOM 0 HB3 ARG A 15 6.412 -11.056 0.631 1.00 0.00 H new ATOM 0 HG2 ARG A 15 5.536 -11.584 -1.616 1.00 0.00 H new ATOM 0 HG3 ARG A 15 4.644 -10.076 -1.632 1.00 0.00 H new ATOM 0 HD2 ARG A 15 6.742 -8.837 -1.396 1.00 0.00 H new ATOM 0 HD3 ARG A 15 7.630 -10.348 -1.394 1.00 0.00 H new ATOM 0 HE ARG A 15 6.378 -10.675 -3.704 1.00 0.00 H new ATOM 0 HH11 ARG A 15 7.611 -7.621 -2.425 1.00 0.00 H new ATOM 0 HH12 ARG A 15 7.986 -6.976 -4.027 1.00 0.00 H new ATOM 0 HH21 ARG A 15 6.884 -9.846 -5.741 1.00 0.00 H new ATOM 0 HH22 ARG A 15 7.577 -8.228 -5.892 1.00 0.00 H new ATOM 262 N ARG A 16 3.765 -10.826 3.056 1.00 0.00 N ATOM 263 CA ARG A 16 3.634 -11.219 4.434 1.00 0.00 C ATOM 264 C ARG A 16 2.660 -12.347 4.530 1.00 0.00 C ATOM 265 O ARG A 16 2.930 -13.347 5.173 1.00 0.00 O ATOM 266 CB ARG A 16 3.202 -10.098 5.347 1.00 0.00 C ATOM 267 CG ARG A 16 4.240 -9.045 5.590 1.00 0.00 C ATOM 268 CD ARG A 16 3.788 -8.116 6.694 1.00 0.00 C ATOM 269 NE ARG A 16 3.550 -8.840 7.958 1.00 0.00 N ATOM 270 CZ ARG A 16 3.589 -8.308 9.177 1.00 0.00 C ATOM 271 NH1 ARG A 16 3.699 -6.987 9.334 1.00 0.00 N ATOM 272 NH2 ARG A 16 3.474 -9.098 10.239 1.00 0.00 N ATOM 0 H ARG A 16 3.362 -9.919 2.821 1.00 0.00 H new ATOM 0 HA ARG A 16 4.625 -11.524 4.771 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.317 -9.624 4.922 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.906 -10.524 6.306 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.187 -9.512 5.862 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.415 -8.478 4.676 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.543 -7.346 6.853 1.00 0.00 H new ATOM 0 HD3 ARG A 16 2.874 -7.607 6.389 1.00 0.00 H new ATOM 0 HE ARG A 16 3.337 -9.835 7.891 1.00 0.00 H new ATOM 0 HH11 ARG A 16 3.754 -6.379 8.517 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.728 -6.585 10.271 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.357 -10.104 10.116 1.00 0.00 H new ATOM 0 HH22 ARG A 16 3.503 -8.699 11.177 1.00 0.00 H new ATOM 286 N CYS A 17 1.551 -12.202 3.842 1.00 0.00 N ATOM 287 CA CYS A 17 0.527 -13.228 3.795 1.00 0.00 C ATOM 288 C CYS A 17 1.092 -14.566 3.326 1.00 0.00 C ATOM 289 O CYS A 17 0.771 -15.590 3.877 1.00 0.00 O ATOM 290 CB CYS A 17 -0.607 -12.805 2.875 1.00 0.00 C ATOM 291 SG CYS A 17 -1.476 -11.300 3.393 1.00 0.00 S ATOM 0 H CYS A 17 1.330 -11.369 3.297 1.00 0.00 H new ATOM 0 HA CYS A 17 0.147 -13.354 4.809 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.207 -12.651 1.873 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.327 -13.620 2.809 1.00 0.00 H new ATOM 296 N GLN A 18 1.965 -14.532 2.331 1.00 0.00 N ATOM 297 CA GLN A 18 2.558 -15.747 1.758 1.00 0.00 C ATOM 298 C GLN A 18 3.519 -16.424 2.728 1.00 0.00 C ATOM 299 O GLN A 18 3.831 -17.617 2.592 1.00 0.00 O ATOM 300 CB GLN A 18 3.260 -15.422 0.439 1.00 0.00 C ATOM 301 CG GLN A 18 2.330 -14.830 -0.598 1.00 0.00 C ATOM 302 CD GLN A 18 3.000 -14.534 -1.924 1.00 0.00 C ATOM 303 OE1 GLN A 18 3.501 -13.339 -2.068 1.00 0.00 O flip ATOM 304 NE2 GLN A 18 3.045 -15.371 -2.821 1.00 0.00 N flip ATOM 0 H GLN A 18 2.286 -13.668 1.894 1.00 0.00 H new ATOM 0 HA GLN A 18 1.748 -16.450 1.564 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.074 -14.723 0.630 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.709 -16.331 0.039 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.503 -15.519 -0.766 1.00 0.00 H new ATOM 0 HG3 GLN A 18 1.902 -13.908 -0.204 1.00 0.00 H new ATOM 0 HE21 GLN A 18 2.643 -16.297 -2.675 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.484 -15.140 -3.712 1.00 0.00 H new ATOM 313 N SER A 19 3.961 -15.680 3.705 1.00 0.00 N ATOM 314 CA SER A 19 4.884 -16.176 4.684 1.00 0.00 C ATOM 315 C SER A 19 4.150 -16.573 5.980 1.00 0.00 C ATOM 316 O SER A 19 4.261 -17.709 6.444 1.00 0.00 O ATOM 317 CB SER A 19 5.943 -15.101 4.950 1.00 0.00 C ATOM 318 OG SER A 19 6.562 -14.692 3.719 1.00 0.00 O ATOM 0 H SER A 19 3.688 -14.707 3.843 1.00 0.00 H new ATOM 0 HA SER A 19 5.372 -17.075 4.307 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.483 -14.241 5.436 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.699 -15.487 5.634 1.00 0.00 H new ATOM 0 HG SER A 19 6.012 -14.004 3.289 1.00 0.00 H new ATOM 324 N GLU A 20 3.363 -15.653 6.513 1.00 0.00 N ATOM 325 CA GLU A 20 2.668 -15.836 7.778 1.00 0.00 C ATOM 326 C GLU A 20 1.417 -16.708 7.629 1.00 0.00 C ATOM 327 O GLU A 20 0.982 -17.346 8.583 1.00 0.00 O ATOM 328 CB GLU A 20 2.287 -14.468 8.344 1.00 0.00 C ATOM 329 CG GLU A 20 3.473 -13.526 8.486 1.00 0.00 C ATOM 330 CD GLU A 20 3.077 -12.158 8.975 1.00 0.00 C ATOM 331 OE1 GLU A 20 2.555 -11.367 8.182 1.00 0.00 O ATOM 332 OE2 GLU A 20 3.299 -11.834 10.162 1.00 0.00 O ATOM 0 H GLU A 20 3.186 -14.749 6.076 1.00 0.00 H new ATOM 0 HA GLU A 20 3.342 -16.353 8.461 1.00 0.00 H new ATOM 0 HB2 GLU A 20 1.542 -14.008 7.695 1.00 0.00 H new ATOM 0 HB3 GLU A 20 1.820 -14.603 9.320 1.00 0.00 H new ATOM 0 HG2 GLU A 20 4.194 -13.960 9.179 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.973 -13.431 7.522 1.00 0.00 H new ATOM 339 N GLN A 21 0.848 -16.743 6.445 1.00 0.00 N ATOM 340 CA GLN A 21 -0.340 -17.530 6.211 1.00 0.00 C ATOM 341 C GLN A 21 -0.072 -18.519 5.102 1.00 0.00 C ATOM 342 O GLN A 21 1.006 -18.502 4.490 1.00 0.00 O ATOM 343 CB GLN A 21 -1.537 -16.644 5.819 1.00 0.00 C ATOM 344 CG GLN A 21 -1.921 -15.579 6.836 1.00 0.00 C ATOM 345 CD GLN A 21 -2.244 -16.147 8.206 1.00 0.00 C ATOM 346 OE1 GLN A 21 -2.702 -17.290 8.342 1.00 0.00 O ATOM 347 NE2 GLN A 21 -2.029 -15.357 9.217 1.00 0.00 N ATOM 0 H GLN A 21 1.190 -16.235 5.629 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.589 -18.050 7.136 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -1.310 -16.153 4.873 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.401 -17.286 5.646 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -1.103 -14.864 6.930 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -2.785 -15.028 6.466 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -1.651 -14.422 9.063 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -2.239 -15.672 10.164 1.00 0.00 H new ATOM 356 N GLN A 22 -1.028 -19.370 4.848 1.00 0.00 N ATOM 357 CA GLN A 22 -0.954 -20.337 3.790 1.00 0.00 C ATOM 358 C GLN A 22 -2.335 -20.847 3.527 1.00 0.00 C ATOM 359 O GLN A 22 -3.258 -20.512 4.275 1.00 0.00 O ATOM 360 CB GLN A 22 -0.016 -21.490 4.147 1.00 0.00 C ATOM 361 CG GLN A 22 -0.405 -22.282 5.386 1.00 0.00 C ATOM 362 CD GLN A 22 0.638 -23.313 5.769 1.00 0.00 C ATOM 363 OE1 GLN A 22 1.379 -23.802 4.801 1.00 0.00 O flip ATOM 364 NE2 GLN A 22 0.782 -23.656 6.942 1.00 0.00 N flip ATOM 0 H GLN A 22 -1.896 -19.411 5.381 1.00 0.00 H new ATOM 0 HA GLN A 22 -0.548 -19.863 2.896 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.033 -22.173 3.299 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.987 -21.089 4.292 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.555 -21.596 6.219 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.357 -22.782 5.209 1.00 0.00 H new ATOM 0 HE21 GLN A 22 0.188 -23.255 7.667 1.00 0.00 H new ATOM 0 HE22 GLN A 22 1.496 -24.342 7.189 1.00 0.00 H new ATOM 373 N GLY A 23 -2.484 -21.595 2.465 1.00 0.00 N ATOM 374 CA GLY A 23 -3.754 -22.196 2.126 1.00 0.00 C ATOM 375 C GLY A 23 -4.853 -21.179 1.870 1.00 0.00 C ATOM 376 O GLY A 23 -4.640 -20.168 1.163 1.00 0.00 O ATOM 0 H GLY A 23 -1.732 -21.806 1.810 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.629 -22.816 1.238 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.062 -22.857 2.936 1.00 0.00 H new ATOM 380 N GLN A 24 -6.000 -21.420 2.466 1.00 0.00 N ATOM 381 CA GLN A 24 -7.154 -20.562 2.320 1.00 0.00 C ATOM 382 C GLN A 24 -6.893 -19.249 3.025 1.00 0.00 C ATOM 383 O GLN A 24 -7.234 -18.189 2.518 1.00 0.00 O ATOM 384 CB GLN A 24 -8.409 -21.245 2.887 1.00 0.00 C ATOM 385 CG GLN A 24 -9.696 -20.434 2.744 1.00 0.00 C ATOM 386 CD GLN A 24 -10.040 -20.125 1.300 1.00 0.00 C ATOM 387 OE1 GLN A 24 -9.637 -19.107 0.754 1.00 0.00 O ATOM 388 NE2 GLN A 24 -10.787 -20.989 0.676 1.00 0.00 N ATOM 0 H GLN A 24 -6.159 -22.225 3.072 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.329 -20.370 1.261 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -8.542 -22.204 2.386 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -8.245 -21.457 3.943 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -10.519 -20.985 3.199 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -9.594 -19.500 3.296 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.107 -21.829 1.158 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.052 -20.827 -0.295 1.00 0.00 H new ATOM 397 N ARG A 25 -6.208 -19.332 4.160 1.00 0.00 N ATOM 398 CA ARG A 25 -5.853 -18.158 4.947 1.00 0.00 C ATOM 399 C ARG A 25 -5.010 -17.209 4.144 1.00 0.00 C ATOM 400 O ARG A 25 -5.118 -15.994 4.273 1.00 0.00 O ATOM 401 CB ARG A 25 -5.123 -18.558 6.193 1.00 0.00 C ATOM 402 CG ARG A 25 -5.975 -19.353 7.126 1.00 0.00 C ATOM 403 CD ARG A 25 -5.226 -19.658 8.364 1.00 0.00 C ATOM 404 NE ARG A 25 -6.031 -20.406 9.315 1.00 0.00 N ATOM 405 CZ ARG A 25 -5.547 -21.204 10.260 1.00 0.00 C ATOM 406 NH1 ARG A 25 -4.233 -21.443 10.336 1.00 0.00 N ATOM 407 NH2 ARG A 25 -6.376 -21.792 11.108 1.00 0.00 N ATOM 0 H ARG A 25 -5.884 -20.213 4.559 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.777 -17.652 5.226 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.243 -19.142 5.923 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.767 -17.664 6.704 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.880 -18.796 7.367 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.289 -20.279 6.644 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.332 -20.231 8.116 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.891 -18.728 8.824 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.045 -20.311 9.252 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.597 -21.011 9.666 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.868 -22.057 11.064 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.380 -21.631 11.034 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.010 -22.406 11.836 1.00 0.00 H new ATOM 421 N LEU A 26 -4.178 -17.767 3.292 1.00 0.00 N ATOM 422 CA LEU A 26 -3.375 -16.979 2.401 1.00 0.00 C ATOM 423 C LEU A 26 -4.246 -16.259 1.403 1.00 0.00 C ATOM 424 O LEU A 26 -4.068 -15.061 1.189 1.00 0.00 O ATOM 425 CB LEU A 26 -2.332 -17.836 1.701 1.00 0.00 C ATOM 426 CG LEU A 26 -1.580 -17.203 0.533 1.00 0.00 C ATOM 427 CD1 LEU A 26 -0.905 -15.924 0.956 1.00 0.00 C ATOM 428 CD2 LEU A 26 -0.567 -18.173 -0.021 1.00 0.00 C ATOM 0 H LEU A 26 -4.044 -18.774 3.202 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.844 -16.232 2.991 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.599 -18.151 2.444 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.824 -18.738 1.337 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.302 -16.962 -0.248 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.376 -15.493 0.106 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.655 -15.218 1.313 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.195 -16.135 1.756 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.037 -17.710 -0.853 1.00 0.00 H new ATOM 0 HD22 LEU A 26 0.146 -18.440 0.759 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.076 -19.071 -0.370 1.00 0.00 H new ATOM 440 N GLN A 27 -5.196 -16.977 0.833 1.00 0.00 N ATOM 441 CA GLN A 27 -6.104 -16.409 -0.153 1.00 0.00 C ATOM 442 C GLN A 27 -6.905 -15.271 0.460 1.00 0.00 C ATOM 443 O GLN A 27 -7.080 -14.217 -0.161 1.00 0.00 O ATOM 444 CB GLN A 27 -7.052 -17.470 -0.717 1.00 0.00 C ATOM 445 CG GLN A 27 -6.359 -18.658 -1.363 1.00 0.00 C ATOM 446 CD GLN A 27 -5.345 -18.237 -2.402 1.00 0.00 C ATOM 447 OE1 GLN A 27 -4.165 -18.065 -2.097 1.00 0.00 O ATOM 448 NE2 GLN A 27 -5.789 -18.054 -3.613 1.00 0.00 N ATOM 0 H GLN A 27 -5.361 -17.963 1.036 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.501 -16.022 -0.975 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.691 -17.833 0.088 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.704 -17.001 -1.454 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.863 -19.249 -0.593 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.105 -19.302 -1.828 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.775 -18.208 -3.823 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.150 -17.757 -4.351 1.00 0.00 H new ATOM 457 N GLU A 28 -7.371 -15.487 1.674 1.00 0.00 N ATOM 458 CA GLU A 28 -8.111 -14.486 2.421 1.00 0.00 C ATOM 459 C GLU A 28 -7.223 -13.269 2.691 1.00 0.00 C ATOM 460 O GLU A 28 -7.604 -12.129 2.409 1.00 0.00 O ATOM 461 CB GLU A 28 -8.585 -15.079 3.748 1.00 0.00 C ATOM 462 CG GLU A 28 -9.471 -16.304 3.600 1.00 0.00 C ATOM 463 CD GLU A 28 -9.821 -16.919 4.926 1.00 0.00 C ATOM 464 OE1 GLU A 28 -9.001 -17.645 5.498 1.00 0.00 O ATOM 465 OE2 GLU A 28 -10.934 -16.687 5.426 1.00 0.00 O ATOM 0 H GLU A 28 -7.247 -16.367 2.174 1.00 0.00 H new ATOM 0 HA GLU A 28 -8.975 -14.173 1.834 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -7.714 -15.345 4.347 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -9.130 -14.314 4.301 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -10.387 -16.026 3.078 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -8.963 -17.044 2.981 1.00 0.00 H new ATOM 472 N CYS A 29 -6.025 -13.533 3.191 1.00 0.00 N ATOM 473 CA CYS A 29 -5.076 -12.490 3.558 1.00 0.00 C ATOM 474 C CYS A 29 -4.692 -11.631 2.351 1.00 0.00 C ATOM 475 O CYS A 29 -4.856 -10.399 2.376 1.00 0.00 O ATOM 476 CB CYS A 29 -3.825 -13.105 4.206 1.00 0.00 C ATOM 477 SG CYS A 29 -2.649 -11.905 4.939 1.00 0.00 S ATOM 0 H CYS A 29 -5.682 -14.479 3.355 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.561 -11.839 4.285 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.143 -13.798 4.985 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.298 -13.691 3.454 1.00 0.00 H new ATOM 482 N GLN A 30 -4.228 -12.274 1.272 1.00 0.00 N ATOM 483 CA GLN A 30 -3.800 -11.526 0.087 1.00 0.00 C ATOM 484 C GLN A 30 -4.943 -10.748 -0.549 1.00 0.00 C ATOM 485 O GLN A 30 -4.728 -9.660 -1.071 1.00 0.00 O ATOM 486 CB GLN A 30 -3.073 -12.393 -0.950 1.00 0.00 C ATOM 487 CG GLN A 30 -3.864 -13.575 -1.461 1.00 0.00 C ATOM 488 CD GLN A 30 -3.125 -14.338 -2.528 1.00 0.00 C ATOM 489 OE1 GLN A 30 -2.288 -15.239 -2.117 1.00 0.00 O flip ATOM 490 NE2 GLN A 30 -3.283 -14.078 -3.722 1.00 0.00 N flip ATOM 0 H GLN A 30 -4.141 -13.287 1.196 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.070 -10.803 0.452 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -2.798 -11.765 -1.798 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.145 -12.759 -0.510 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.091 -14.244 -0.631 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.817 -13.227 -1.860 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.952 -13.362 -4.004 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.745 -14.579 -4.429 1.00 0.00 H new ATOM 499 N GLN A 31 -6.160 -11.273 -0.457 1.00 0.00 N ATOM 500 CA GLN A 31 -7.317 -10.579 -1.000 1.00 0.00 C ATOM 501 C GLN A 31 -7.570 -9.285 -0.239 1.00 0.00 C ATOM 502 O GLN A 31 -7.942 -8.284 -0.832 1.00 0.00 O ATOM 503 CB GLN A 31 -8.560 -11.466 -0.995 1.00 0.00 C ATOM 504 CG GLN A 31 -9.847 -10.806 -1.520 1.00 0.00 C ATOM 505 CD GLN A 31 -9.816 -10.409 -3.000 1.00 0.00 C ATOM 506 OE1 GLN A 31 -8.776 -10.077 -3.576 1.00 0.00 O ATOM 507 NE2 GLN A 31 -10.955 -10.433 -3.621 1.00 0.00 N ATOM 0 H GLN A 31 -6.368 -12.169 -0.015 1.00 0.00 H new ATOM 0 HA GLN A 31 -7.098 -10.332 -2.039 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -8.355 -12.352 -1.596 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -8.737 -11.807 0.025 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -10.679 -11.491 -1.361 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -10.049 -9.915 -0.925 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -11.801 -10.711 -3.124 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -11.004 -10.174 -4.606 1.00 0.00 H new ATOM 516 N ARG A 32 -7.316 -9.288 1.069 1.00 0.00 N ATOM 517 CA ARG A 32 -7.487 -8.082 1.873 1.00 0.00 C ATOM 518 C ARG A 32 -6.457 -7.043 1.465 1.00 0.00 C ATOM 519 O ARG A 32 -6.725 -5.838 1.482 1.00 0.00 O ATOM 520 CB ARG A 32 -7.395 -8.380 3.372 1.00 0.00 C ATOM 521 CG ARG A 32 -8.428 -9.383 3.868 1.00 0.00 C ATOM 522 CD ARG A 32 -9.857 -8.949 3.556 1.00 0.00 C ATOM 523 NE ARG A 32 -10.221 -7.674 4.186 1.00 0.00 N ATOM 524 CZ ARG A 32 -11.306 -6.941 3.861 1.00 0.00 C ATOM 525 NH1 ARG A 32 -12.135 -7.347 2.894 1.00 0.00 N ATOM 526 NH2 ARG A 32 -11.557 -5.813 4.509 1.00 0.00 N ATOM 0 H ARG A 32 -6.994 -10.104 1.589 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.486 -7.688 1.687 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -6.398 -8.760 3.596 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -7.513 -7.448 3.925 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -8.238 -10.353 3.409 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -8.317 -9.512 4.945 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -9.976 -8.861 2.476 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.547 -9.723 3.891 1.00 0.00 H new ATOM 0 HE ARG A 32 -9.611 -7.317 4.921 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.950 -8.217 2.395 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -12.953 -6.787 2.655 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -10.931 -5.501 5.251 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -12.376 -5.257 4.266 1.00 0.00 H new ATOM 540 N CYS A 33 -5.300 -7.516 1.060 1.00 0.00 N ATOM 541 CA CYS A 33 -4.249 -6.653 0.555 1.00 0.00 C ATOM 542 C CYS A 33 -4.656 -6.112 -0.817 1.00 0.00 C ATOM 543 O CYS A 33 -4.376 -4.963 -1.165 1.00 0.00 O ATOM 544 CB CYS A 33 -2.947 -7.433 0.442 1.00 0.00 C ATOM 545 SG CYS A 33 -2.435 -8.233 1.989 1.00 0.00 S ATOM 0 H CYS A 33 -5.059 -8.507 1.070 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.100 -5.821 1.243 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.056 -8.194 -0.331 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.157 -6.757 0.115 1.00 0.00 H new ATOM 550 N GLN A 34 -5.341 -6.947 -1.580 1.00 0.00 N ATOM 551 CA GLN A 34 -5.850 -6.572 -2.880 1.00 0.00 C ATOM 552 C GLN A 34 -6.981 -5.565 -2.755 1.00 0.00 C ATOM 553 O GLN A 34 -7.165 -4.734 -3.629 1.00 0.00 O ATOM 554 CB GLN A 34 -6.290 -7.796 -3.657 1.00 0.00 C ATOM 555 CG GLN A 34 -5.140 -8.673 -4.122 1.00 0.00 C ATOM 556 CD GLN A 34 -5.611 -9.936 -4.798 1.00 0.00 C ATOM 557 OE1 GLN A 34 -5.788 -10.968 -4.161 1.00 0.00 O ATOM 558 NE2 GLN A 34 -5.844 -9.866 -6.080 1.00 0.00 N ATOM 0 H GLN A 34 -5.558 -7.906 -1.311 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.043 -6.094 -3.434 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -6.958 -8.390 -3.033 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -6.865 -7.476 -4.526 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -4.513 -8.108 -4.812 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -4.518 -8.934 -3.266 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -5.686 -8.991 -6.580 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -6.184 -10.686 -6.582 1.00 0.00 H new ATOM 567 N GLN A 35 -7.730 -5.646 -1.659 1.00 0.00 N ATOM 568 CA GLN A 35 -8.778 -4.663 -1.373 1.00 0.00 C ATOM 569 C GLN A 35 -8.129 -3.295 -1.235 1.00 0.00 C ATOM 570 O GLN A 35 -8.596 -2.317 -1.796 1.00 0.00 O ATOM 571 CB GLN A 35 -9.546 -4.997 -0.078 1.00 0.00 C ATOM 572 CG GLN A 35 -10.194 -6.374 -0.034 1.00 0.00 C ATOM 573 CD GLN A 35 -11.111 -6.637 -1.195 1.00 0.00 C ATOM 574 OE1 GLN A 35 -12.297 -6.342 -1.146 1.00 0.00 O ATOM 575 NE2 GLN A 35 -10.585 -7.222 -2.225 1.00 0.00 N ATOM 0 H GLN A 35 -7.634 -6.378 -0.955 1.00 0.00 H new ATOM 0 HA GLN A 35 -9.496 -4.677 -2.193 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.858 -4.912 0.763 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -10.322 -4.245 0.067 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.414 -7.135 -0.017 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -10.757 -6.474 0.894 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -9.591 -7.452 -2.229 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -11.165 -7.452 -3.032 1.00 0.00 H new ATOM 584 N GLU A 36 -7.015 -3.269 -0.500 1.00 0.00 N ATOM 585 CA GLU A 36 -6.204 -2.069 -0.314 1.00 0.00 C ATOM 586 C GLU A 36 -5.709 -1.539 -1.662 1.00 0.00 C ATOM 587 O GLU A 36 -5.775 -0.334 -1.937 1.00 0.00 O ATOM 588 CB GLU A 36 -5.020 -2.400 0.568 1.00 0.00 C ATOM 589 CG GLU A 36 -5.375 -2.745 2.005 1.00 0.00 C ATOM 590 CD GLU A 36 -5.886 -1.559 2.784 1.00 0.00 C ATOM 591 OE1 GLU A 36 -7.126 -1.362 2.891 1.00 0.00 O ATOM 592 OE2 GLU A 36 -5.052 -0.795 3.304 1.00 0.00 O ATOM 0 H GLU A 36 -6.650 -4.088 -0.014 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.815 -1.299 0.157 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -4.481 -3.240 0.130 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -4.338 -1.550 0.571 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -6.132 -3.529 2.009 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -4.495 -3.149 2.504 1.00 0.00 H new ATOM 599 N TYR A 37 -5.222 -2.457 -2.478 1.00 0.00 N ATOM 600 CA TYR A 37 -4.769 -2.171 -3.835 1.00 0.00 C ATOM 601 C TYR A 37 -5.868 -1.482 -4.639 1.00 0.00 C ATOM 602 O TYR A 37 -5.661 -0.421 -5.197 1.00 0.00 O ATOM 603 CB TYR A 37 -4.366 -3.485 -4.544 1.00 0.00 C ATOM 604 CG TYR A 37 -3.942 -3.312 -5.994 1.00 0.00 C ATOM 605 CD1 TYR A 37 -2.636 -3.045 -6.315 1.00 0.00 C ATOM 606 CD2 TYR A 37 -4.861 -3.407 -7.034 1.00 0.00 C ATOM 607 CE1 TYR A 37 -2.238 -2.873 -7.622 1.00 0.00 C ATOM 608 CE2 TYR A 37 -4.476 -3.236 -8.344 1.00 0.00 C ATOM 609 CZ TYR A 37 -3.161 -2.970 -8.633 1.00 0.00 C ATOM 610 OH TYR A 37 -2.764 -2.795 -9.939 1.00 0.00 O ATOM 0 H TYR A 37 -5.127 -3.438 -2.216 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.907 -1.506 -3.773 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -3.547 -3.945 -3.991 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -5.207 -4.178 -4.504 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -1.903 -2.968 -5.525 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -5.896 -3.619 -6.809 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -1.204 -2.663 -7.851 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -5.203 -3.311 -9.139 1.00 0.00 H new ATOM 0 HH TYR A 37 -3.537 -2.897 -10.532 1.00 0.00 H new ATOM 620 N GLN A 38 -7.033 -2.097 -4.673 1.00 0.00 N ATOM 621 CA GLN A 38 -8.131 -1.607 -5.479 1.00 0.00 C ATOM 622 C GLN A 38 -8.703 -0.298 -4.959 1.00 0.00 C ATOM 623 O GLN A 38 -8.986 0.600 -5.745 1.00 0.00 O ATOM 624 CB GLN A 38 -9.239 -2.668 -5.619 1.00 0.00 C ATOM 625 CG GLN A 38 -8.810 -3.972 -6.309 1.00 0.00 C ATOM 626 CD GLN A 38 -8.415 -3.804 -7.774 1.00 0.00 C ATOM 627 OE1 GLN A 38 -7.933 -2.767 -8.195 1.00 0.00 O ATOM 628 NE2 GLN A 38 -8.617 -4.823 -8.555 1.00 0.00 N ATOM 0 H GLN A 38 -7.244 -2.945 -4.146 1.00 0.00 H new ATOM 0 HA GLN A 38 -7.719 -1.404 -6.467 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -9.618 -2.909 -4.626 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -10.067 -2.234 -6.179 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -7.968 -4.398 -5.764 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -9.628 -4.690 -6.245 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -9.022 -5.681 -8.180 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -8.371 -4.765 -9.543 1.00 0.00 H new ATOM 637 N ARG A 39 -8.852 -0.180 -3.652 1.00 0.00 N ATOM 638 CA ARG A 39 -9.471 1.004 -3.050 1.00 0.00 C ATOM 639 C ARG A 39 -8.706 2.303 -3.324 1.00 0.00 C ATOM 640 O ARG A 39 -9.291 3.263 -3.821 1.00 0.00 O ATOM 641 CB ARG A 39 -9.715 0.822 -1.536 1.00 0.00 C ATOM 642 CG ARG A 39 -8.456 0.586 -0.726 1.00 0.00 C ATOM 643 CD ARG A 39 -8.726 0.346 0.739 1.00 0.00 C ATOM 644 NE ARG A 39 -9.360 1.477 1.406 1.00 0.00 N ATOM 645 CZ ARG A 39 -9.452 1.602 2.732 1.00 0.00 C ATOM 646 NH1 ARG A 39 -8.824 0.739 3.529 1.00 0.00 N ATOM 647 NH2 ARG A 39 -10.134 2.612 3.259 1.00 0.00 N ATOM 0 H ARG A 39 -8.555 -0.887 -2.980 1.00 0.00 H new ATOM 0 HA ARG A 39 -10.437 1.103 -3.544 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -10.219 1.709 -1.152 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -10.392 -0.019 -1.387 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -7.924 -0.273 -1.136 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -7.798 1.448 -0.831 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -9.364 -0.532 0.844 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -7.786 0.119 1.241 1.00 0.00 H new ATOM 0 HE ARG A 39 -9.756 2.216 0.825 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -8.272 -0.018 3.126 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -8.895 0.836 4.542 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -10.588 3.293 2.651 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -10.204 2.707 4.272 1.00 0.00 H new ATOM 661 N GLU A 40 -7.410 2.313 -3.059 1.00 0.00 N ATOM 662 CA GLU A 40 -6.610 3.534 -3.130 1.00 0.00 C ATOM 663 C GLU A 40 -5.697 3.561 -4.350 1.00 0.00 C ATOM 664 O GLU A 40 -4.662 4.235 -4.352 1.00 0.00 O ATOM 665 CB GLU A 40 -5.799 3.672 -1.840 1.00 0.00 C ATOM 666 CG GLU A 40 -6.653 3.954 -0.606 1.00 0.00 C ATOM 667 CD GLU A 40 -5.875 3.831 0.686 1.00 0.00 C ATOM 668 OE1 GLU A 40 -4.861 4.538 0.863 1.00 0.00 O ATOM 669 OE2 GLU A 40 -6.228 3.004 1.549 1.00 0.00 O ATOM 0 H GLU A 40 -6.882 1.483 -2.790 1.00 0.00 H new ATOM 0 HA GLU A 40 -7.287 4.381 -3.236 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.233 2.755 -1.677 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.074 4.477 -1.961 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.069 4.959 -0.680 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -7.494 3.261 -0.586 1.00 0.00 H new ATOM 676 N LYS A 41 -6.089 2.869 -5.394 1.00 0.00 N ATOM 677 CA LYS A 41 -5.276 2.853 -6.604 1.00 0.00 C ATOM 678 C LYS A 41 -5.302 4.176 -7.365 1.00 0.00 C ATOM 679 O LYS A 41 -4.269 4.608 -7.920 1.00 0.00 O ATOM 680 CB LYS A 41 -5.596 1.669 -7.526 1.00 0.00 C ATOM 681 CG LYS A 41 -7.022 1.582 -8.029 1.00 0.00 C ATOM 682 CD LYS A 41 -7.177 0.351 -8.890 1.00 0.00 C ATOM 683 CE LYS A 41 -8.594 0.150 -9.377 1.00 0.00 C ATOM 684 NZ LYS A 41 -8.698 -1.084 -10.184 1.00 0.00 N ATOM 0 H LYS A 41 -6.946 2.318 -5.439 1.00 0.00 H new ATOM 0 HA LYS A 41 -4.254 2.715 -6.252 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -4.931 1.716 -8.388 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -5.363 0.747 -6.993 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -7.714 1.540 -7.188 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -7.272 2.474 -8.603 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -6.510 0.428 -9.749 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -6.865 -0.525 -8.322 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -9.272 0.092 -8.525 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -8.904 1.008 -9.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -9.675 -1.196 -10.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -8.054 -1.022 -10.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -8.439 -1.904 -9.599 1.00 0.00 H new ATOM 698 N GLY A 42 -6.434 4.835 -7.360 1.00 0.00 N ATOM 699 CA GLY A 42 -6.569 6.068 -8.085 1.00 0.00 C ATOM 700 C GLY A 42 -6.482 7.261 -7.183 1.00 0.00 C ATOM 701 O GLY A 42 -5.534 8.038 -7.260 1.00 0.00 O ATOM 0 H GLY A 42 -7.273 4.537 -6.862 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -5.789 6.130 -8.844 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -7.525 6.078 -8.609 1.00 0.00 H new ATOM 705 N GLN A 43 -7.442 7.384 -6.313 1.00 0.00 N ATOM 706 CA GLN A 43 -7.507 8.498 -5.393 1.00 0.00 C ATOM 707 C GLN A 43 -6.603 8.213 -4.214 1.00 0.00 C ATOM 708 O GLN A 43 -6.407 7.055 -3.859 1.00 0.00 O ATOM 709 CB GLN A 43 -8.946 8.683 -4.915 1.00 0.00 C ATOM 710 CG GLN A 43 -9.946 8.946 -6.029 1.00 0.00 C ATOM 711 CD GLN A 43 -9.805 10.313 -6.668 1.00 0.00 C ATOM 712 OE1 GLN A 43 -8.731 10.900 -6.719 1.00 0.00 O ATOM 713 NE2 GLN A 43 -10.885 10.822 -7.162 1.00 0.00 N ATOM 0 H GLN A 43 -8.207 6.716 -6.216 1.00 0.00 H new ATOM 0 HA GLN A 43 -7.180 9.411 -5.890 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -9.253 7.790 -4.370 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -8.978 9.514 -4.210 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -9.829 8.182 -6.798 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -10.955 8.844 -5.630 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -11.764 10.308 -7.104 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -10.858 11.738 -7.610 1.00 0.00 H new ATOM 722 N HIS A 44 -6.081 9.248 -3.589 1.00 0.00 N ATOM 723 CA HIS A 44 -5.181 9.064 -2.452 1.00 0.00 C ATOM 724 C HIS A 44 -5.966 8.556 -1.248 1.00 0.00 C ATOM 725 O HIS A 44 -5.459 7.800 -0.442 1.00 0.00 O ATOM 726 CB HIS A 44 -4.421 10.361 -2.118 1.00 0.00 C ATOM 727 CG HIS A 44 -3.392 10.210 -1.021 1.00 0.00 C ATOM 728 ND1 HIS A 44 -3.436 10.887 0.178 1.00 0.00 N ATOM 729 CD2 HIS A 44 -2.275 9.445 -0.972 1.00 0.00 C ATOM 730 CE1 HIS A 44 -2.376 10.526 0.902 1.00 0.00 C ATOM 731 NE2 HIS A 44 -1.633 9.649 0.250 1.00 0.00 N ATOM 0 H HIS A 44 -6.258 10.221 -3.841 1.00 0.00 H new ATOM 0 HA HIS A 44 -4.433 8.318 -2.721 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.925 10.721 -3.019 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -5.140 11.125 -1.824 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -1.935 8.783 -1.754 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -2.154 10.901 1.890 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -0.770 9.212 0.573 1.00 0.00 H new ATOM 739 N GLN A 45 -7.214 8.968 -1.146 1.00 0.00 N ATOM 740 CA GLN A 45 -8.086 8.485 -0.096 1.00 0.00 C ATOM 741 C GLN A 45 -8.815 7.249 -0.582 1.00 0.00 C ATOM 742 O GLN A 45 -9.535 6.576 0.187 1.00 0.00 O ATOM 743 CB GLN A 45 -9.129 9.520 0.254 1.00 0.00 C ATOM 744 CG GLN A 45 -8.609 10.842 0.738 1.00 0.00 C ATOM 745 CD GLN A 45 -9.744 11.747 1.139 1.00 0.00 C ATOM 746 OE1 GLN A 45 -10.282 12.507 0.320 1.00 0.00 O ATOM 747 NE2 GLN A 45 -10.134 11.678 2.380 1.00 0.00 N ATOM 0 H GLN A 45 -7.647 9.639 -1.781 1.00 0.00 H new ATOM 0 HA GLN A 45 -7.474 8.267 0.779 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -9.747 9.696 -0.626 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -9.780 9.105 1.023 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -7.943 10.688 1.587 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -8.020 11.316 -0.047 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -9.668 11.041 3.026 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -10.905 12.261 2.705 1.00 0.00 H new ATOM 756 N GLY A 46 -8.627 6.962 -1.850 1.00 0.00 N ATOM 757 CA GLY A 46 -9.317 5.898 -2.500 1.00 0.00 C ATOM 758 C GLY A 46 -10.793 6.161 -2.568 1.00 0.00 C ATOM 759 O GLY A 46 -11.227 7.327 -2.657 1.00 0.00 O ATOM 0 H GLY A 46 -7.983 7.472 -2.455 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -8.922 5.769 -3.508 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -9.137 4.965 -1.965 1.00 0.00 H new ATOM 763 N GLU A 47 -11.567 5.118 -2.504 1.00 0.00 N ATOM 764 CA GLU A 47 -12.994 5.237 -2.470 1.00 0.00 C ATOM 765 C GLU A 47 -13.440 5.370 -1.039 1.00 0.00 C ATOM 766 O GLU A 47 -13.924 4.422 -0.418 1.00 0.00 O ATOM 767 CB GLU A 47 -13.673 4.064 -3.170 1.00 0.00 C ATOM 768 CG GLU A 47 -13.466 4.065 -4.671 1.00 0.00 C ATOM 769 CD GLU A 47 -14.097 5.272 -5.319 1.00 0.00 C ATOM 770 OE1 GLU A 47 -15.311 5.231 -5.629 1.00 0.00 O ATOM 771 OE2 GLU A 47 -13.414 6.289 -5.516 1.00 0.00 O ATOM 0 H GLU A 47 -11.225 4.158 -2.474 1.00 0.00 H new ATOM 0 HA GLU A 47 -13.292 6.131 -3.018 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -13.289 3.131 -2.757 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -14.742 4.091 -2.957 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -12.399 4.050 -4.891 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -13.893 3.158 -5.098 1.00 0.00 H new ATOM 778 N THR A 48 -13.191 6.530 -0.499 1.00 0.00 N ATOM 779 CA THR A 48 -13.488 6.831 0.863 1.00 0.00 C ATOM 780 C THR A 48 -14.979 7.112 1.047 1.00 0.00 C ATOM 781 O THR A 48 -15.437 8.255 1.023 1.00 0.00 O ATOM 782 CB THR A 48 -12.576 7.989 1.413 1.00 0.00 C ATOM 783 OG1 THR A 48 -12.916 8.348 2.766 1.00 0.00 O ATOM 784 CG2 THR A 48 -12.618 9.228 0.513 1.00 0.00 C ATOM 0 H THR A 48 -12.767 7.305 -1.009 1.00 0.00 H new ATOM 0 HA THR A 48 -13.255 5.952 1.464 1.00 0.00 H new ATOM 0 HB THR A 48 -11.558 7.600 1.410 1.00 0.00 H new ATOM 0 HG1 THR A 48 -12.326 9.069 3.071 1.00 0.00 H new ATOM 0 HG21 THR A 48 -11.974 10.003 0.930 1.00 0.00 H new ATOM 0 HG22 THR A 48 -12.269 8.965 -0.485 1.00 0.00 H new ATOM 0 HG23 THR A 48 -13.641 9.600 0.453 1.00 0.00 H new ATOM 792 N ASN A 49 -15.732 6.061 1.141 1.00 0.00 N ATOM 793 CA ASN A 49 -17.143 6.162 1.353 1.00 0.00 C ATOM 794 C ASN A 49 -17.583 4.950 2.120 1.00 0.00 C ATOM 795 O ASN A 49 -17.741 3.874 1.513 1.00 0.00 O ATOM 796 CB ASN A 49 -17.897 6.254 0.020 1.00 0.00 C ATOM 797 CG ASN A 49 -19.367 6.609 0.192 1.00 0.00 C ATOM 798 OD1 ASN A 49 -20.003 6.305 1.206 1.00 0.00 O ATOM 799 ND2 ASN A 49 -19.915 7.260 -0.782 1.00 0.00 N ATOM 800 OXT ASN A 49 -17.754 5.048 3.347 1.00 0.00 O ATOM 0 H ASN A 49 -15.384 5.104 1.073 1.00 0.00 H new ATOM 0 HA ASN A 49 -17.367 7.070 1.914 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -17.419 7.004 -0.610 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -17.818 5.301 -0.503 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -20.896 7.535 -0.724 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -19.367 7.498 -1.608 1.00 0.00 H new TER 807 ASN A 49