USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 212 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 39 GLN : amide:sc= -13.1! C(o=-30!,f=-36!) USER MOD Set 1.2: A 41 SER OG : rot 19:sc= 0.0256 USER MOD Set 1.3: A 50 HIS : no HD1:sc= -17.2! C(o=-30!,f=-43!) USER MOD Single : A 30 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.469) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= -0.303 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 47 MET CE :methyl -144:sc= 0 (180deg=-1.58) USER MOD Single : A 48 THR OG1 : rot 36:sc= -1.07! USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 HIS : no HD1:sc= -1.71 K(o=-1.7,f=-2.4) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 29 3.633 -15.644 7.158 1.00 0.00 N ATOM 2 CA GLU A 29 4.298 -14.313 7.255 1.00 0.00 C ATOM 3 C GLU A 29 3.238 -13.211 7.236 1.00 0.00 C ATOM 4 O GLU A 29 2.116 -13.421 6.818 1.00 0.00 O ATOM 5 CB GLU A 29 5.245 -14.129 6.067 1.00 0.00 C ATOM 6 CG GLU A 29 6.687 -14.366 6.519 1.00 0.00 C ATOM 7 CD GLU A 29 7.548 -14.723 5.307 1.00 0.00 C ATOM 8 OE1 GLU A 29 6.983 -15.093 4.291 1.00 0.00 O ATOM 9 OE2 GLU A 29 8.760 -14.619 5.414 1.00 0.00 O ATOM 0 HA GLU A 29 4.865 -14.257 8.184 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.984 -14.825 5.270 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.142 -13.124 5.659 1.00 0.00 H new ATOM 0 HG2 GLU A 29 7.078 -13.473 7.006 1.00 0.00 H new ATOM 0 HG3 GLU A 29 6.722 -15.171 7.253 1.00 0.00 H new ATOM 18 N LYS A 30 3.584 -12.035 7.684 1.00 0.00 N ATOM 19 CA LYS A 30 2.597 -10.918 7.689 1.00 0.00 C ATOM 20 C LYS A 30 3.081 -9.809 6.753 1.00 0.00 C ATOM 21 O LYS A 30 3.806 -8.920 7.154 1.00 0.00 O ATOM 22 CB LYS A 30 2.463 -10.364 9.109 1.00 0.00 C ATOM 23 CG LYS A 30 1.131 -9.623 9.243 1.00 0.00 C ATOM 24 CD LYS A 30 1.181 -8.698 10.461 1.00 0.00 C ATOM 25 CE LYS A 30 0.088 -7.635 10.339 1.00 0.00 C ATOM 26 NZ LYS A 30 -1.205 -8.289 9.990 1.00 0.00 N ATOM 0 H LYS A 30 4.508 -11.799 8.047 1.00 0.00 H new ATOM 0 HA LYS A 30 1.629 -11.285 7.349 1.00 0.00 H new ATOM 0 HB2 LYS A 30 2.514 -11.176 9.834 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.291 -9.689 9.327 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.933 -9.044 8.341 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.315 -10.337 9.349 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.042 -9.275 11.375 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.159 -8.223 10.530 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.010 -7.090 11.278 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.358 -6.907 9.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -1.991 -7.647 10.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.220 -8.508 8.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.307 -9.169 10.535 1.00 0.00 H new ATOM 40 N PRO A 31 2.684 -9.865 5.510 1.00 0.00 N ATOM 41 CA PRO A 31 3.081 -8.855 4.491 1.00 0.00 C ATOM 42 C PRO A 31 2.279 -7.558 4.616 1.00 0.00 C ATOM 43 O PRO A 31 1.683 -7.280 5.638 1.00 0.00 O ATOM 44 CB PRO A 31 2.775 -9.547 3.163 1.00 0.00 C ATOM 45 CG PRO A 31 1.679 -10.518 3.463 1.00 0.00 C ATOM 46 CD PRO A 31 1.809 -10.903 4.940 1.00 0.00 C ATOM 0 HA PRO A 31 4.124 -8.557 4.599 1.00 0.00 H new ATOM 0 HB2 PRO A 31 2.465 -8.826 2.407 1.00 0.00 H new ATOM 0 HB3 PRO A 31 3.656 -10.057 2.774 1.00 0.00 H new ATOM 0 HG2 PRO A 31 0.704 -10.072 3.266 1.00 0.00 H new ATOM 0 HG3 PRO A 31 1.760 -11.399 2.827 1.00 0.00 H new ATOM 0 HD2 PRO A 31 0.837 -10.920 5.434 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.242 -11.896 5.056 1.00 0.00 H new ATOM 54 N PHE A 32 2.260 -6.759 3.584 1.00 0.00 N ATOM 55 CA PHE A 32 1.497 -5.481 3.643 1.00 0.00 C ATOM 56 C PHE A 32 1.049 -5.088 2.234 1.00 0.00 C ATOM 57 O PHE A 32 1.551 -4.147 1.651 1.00 0.00 O ATOM 58 CB PHE A 32 2.390 -4.380 4.222 1.00 0.00 C ATOM 59 CG PHE A 32 3.828 -4.843 4.214 1.00 0.00 C ATOM 60 CD1 PHE A 32 4.550 -4.866 3.015 1.00 0.00 C ATOM 61 CD2 PHE A 32 4.439 -5.248 5.407 1.00 0.00 C ATOM 62 CE1 PHE A 32 5.883 -5.295 3.008 1.00 0.00 C ATOM 63 CE2 PHE A 32 5.772 -5.677 5.400 1.00 0.00 C ATOM 64 CZ PHE A 32 6.493 -5.701 4.201 1.00 0.00 C ATOM 0 H PHE A 32 2.741 -6.937 2.702 1.00 0.00 H new ATOM 0 HA PHE A 32 0.621 -5.610 4.279 1.00 0.00 H new ATOM 0 HB2 PHE A 32 2.287 -3.467 3.635 1.00 0.00 H new ATOM 0 HB3 PHE A 32 2.079 -4.142 5.239 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.079 -4.553 2.095 1.00 0.00 H new ATOM 0 HD2 PHE A 32 3.882 -5.230 6.332 1.00 0.00 H new ATOM 0 HE1 PHE A 32 6.440 -5.313 2.083 1.00 0.00 H new ATOM 0 HE2 PHE A 32 6.244 -5.989 6.320 1.00 0.00 H new ATOM 0 HZ PHE A 32 7.521 -6.033 4.196 1.00 0.00 H new ATOM 74 N SER A 33 0.107 -5.802 1.681 1.00 0.00 N ATOM 75 CA SER A 33 -0.373 -5.469 0.309 1.00 0.00 C ATOM 76 C SER A 33 -1.797 -4.915 0.388 1.00 0.00 C ATOM 77 O SER A 33 -2.534 -5.200 1.310 1.00 0.00 O ATOM 78 CB SER A 33 -0.362 -6.730 -0.556 1.00 0.00 C ATOM 79 OG SER A 33 0.283 -7.780 0.153 1.00 0.00 O ATOM 0 H SER A 33 -0.351 -6.601 2.119 1.00 0.00 H new ATOM 0 HA SER A 33 0.284 -4.720 -0.134 1.00 0.00 H new ATOM 0 HB2 SER A 33 -1.382 -7.020 -0.810 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.157 -6.537 -1.495 1.00 0.00 H new ATOM 0 HG SER A 33 0.290 -8.590 -0.398 1.00 0.00 H new ATOM 85 N CYS A 34 -2.190 -4.125 -0.573 1.00 0.00 N ATOM 86 CA CYS A 34 -3.566 -3.553 -0.550 1.00 0.00 C ATOM 87 C CYS A 34 -4.569 -4.607 -1.026 1.00 0.00 C ATOM 88 O CYS A 34 -4.211 -5.731 -1.316 1.00 0.00 O ATOM 89 CB CYS A 34 -3.625 -2.336 -1.474 1.00 0.00 C ATOM 90 SG CYS A 34 -5.277 -1.599 -1.397 1.00 0.00 S ATOM 0 H CYS A 34 -1.619 -3.851 -1.372 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.817 -3.251 0.467 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.874 -1.604 -1.177 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.394 -2.632 -2.497 1.00 0.00 H new ATOM 95 N SER A 35 -5.823 -4.253 -1.108 1.00 0.00 N ATOM 96 CA SER A 35 -6.848 -5.235 -1.562 1.00 0.00 C ATOM 97 C SER A 35 -6.902 -5.248 -3.092 1.00 0.00 C ATOM 98 O SER A 35 -6.301 -6.086 -3.735 1.00 0.00 O ATOM 99 CB SER A 35 -8.217 -4.838 -1.008 1.00 0.00 C ATOM 100 OG SER A 35 -9.233 -5.329 -1.873 1.00 0.00 O ATOM 0 H SER A 35 -6.182 -3.326 -0.880 1.00 0.00 H new ATOM 0 HA SER A 35 -6.583 -6.228 -1.199 1.00 0.00 H new ATOM 0 HB2 SER A 35 -8.349 -5.245 -0.005 1.00 0.00 H new ATOM 0 HB3 SER A 35 -8.288 -3.754 -0.924 1.00 0.00 H new ATOM 0 HG SER A 35 -10.112 -5.078 -1.520 1.00 0.00 H new ATOM 106 N LEU A 36 -7.616 -4.327 -3.679 1.00 0.00 N ATOM 107 CA LEU A 36 -7.706 -4.292 -5.165 1.00 0.00 C ATOM 108 C LEU A 36 -6.632 -3.353 -5.714 1.00 0.00 C ATOM 109 O LEU A 36 -6.848 -2.167 -5.869 1.00 0.00 O ATOM 110 CB LEU A 36 -9.088 -3.783 -5.580 1.00 0.00 C ATOM 111 CG LEU A 36 -9.398 -4.245 -7.004 1.00 0.00 C ATOM 112 CD1 LEU A 36 -10.833 -3.855 -7.365 1.00 0.00 C ATOM 113 CD2 LEU A 36 -8.428 -3.575 -7.980 1.00 0.00 C ATOM 0 H LEU A 36 -8.140 -3.598 -3.194 1.00 0.00 H new ATOM 0 HA LEU A 36 -7.554 -5.295 -5.564 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -9.846 -4.157 -4.892 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -9.117 -2.695 -5.525 1.00 0.00 H new ATOM 0 HG LEU A 36 -9.288 -5.328 -7.067 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -11.055 -4.184 -8.380 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -11.525 -4.330 -6.670 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -10.943 -2.772 -7.302 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -8.648 -3.904 -8.996 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -8.539 -2.492 -7.917 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -7.405 -3.851 -7.723 1.00 0.00 H new ATOM 125 N CYS A 37 -5.478 -3.880 -6.008 1.00 0.00 N ATOM 126 CA CYS A 37 -4.375 -3.035 -6.549 1.00 0.00 C ATOM 127 C CYS A 37 -3.033 -3.679 -6.196 1.00 0.00 C ATOM 128 O CYS A 37 -2.429 -3.360 -5.191 1.00 0.00 O ATOM 129 CB CYS A 37 -4.443 -1.633 -5.937 1.00 0.00 C ATOM 130 SG CYS A 37 -4.994 -1.746 -4.216 1.00 0.00 S ATOM 0 H CYS A 37 -5.248 -4.867 -5.896 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.476 -2.956 -7.631 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.464 -1.157 -5.985 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.130 -1.009 -6.509 1.00 0.00 H new ATOM 135 N PRO A 38 -2.577 -4.584 -7.017 1.00 0.00 N ATOM 136 CA PRO A 38 -1.289 -5.299 -6.796 1.00 0.00 C ATOM 137 C PRO A 38 -0.161 -4.351 -6.380 1.00 0.00 C ATOM 138 O PRO A 38 0.680 -3.982 -7.176 1.00 0.00 O ATOM 139 CB PRO A 38 -0.989 -5.929 -8.155 1.00 0.00 C ATOM 140 CG PRO A 38 -2.322 -6.120 -8.802 1.00 0.00 C ATOM 141 CD PRO A 38 -3.243 -5.027 -8.253 1.00 0.00 C ATOM 0 HA PRO A 38 -1.361 -6.025 -5.986 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -0.349 -5.283 -8.756 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.467 -6.879 -8.042 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -2.239 -6.047 -9.886 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -2.721 -7.109 -8.579 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.355 -4.207 -8.962 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -4.243 -5.412 -8.051 1.00 0.00 H new ATOM 149 N GLN A 39 -0.134 -3.956 -5.136 1.00 0.00 N ATOM 150 CA GLN A 39 0.940 -3.037 -4.668 1.00 0.00 C ATOM 151 C GLN A 39 1.308 -3.378 -3.222 1.00 0.00 C ATOM 152 O GLN A 39 0.455 -3.656 -2.401 1.00 0.00 O ATOM 153 CB GLN A 39 0.446 -1.589 -4.744 1.00 0.00 C ATOM 154 CG GLN A 39 -0.567 -1.331 -3.627 1.00 0.00 C ATOM 155 CD GLN A 39 0.122 -0.611 -2.466 1.00 0.00 C ATOM 156 OE1 GLN A 39 -0.466 0.237 -1.826 1.00 0.00 O ATOM 157 NE2 GLN A 39 1.356 -0.915 -2.166 1.00 0.00 N ATOM 0 H GLN A 39 -0.810 -4.231 -4.424 1.00 0.00 H new ATOM 0 HA GLN A 39 1.818 -3.152 -5.303 1.00 0.00 H new ATOM 0 HB2 GLN A 39 1.287 -0.902 -4.651 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -0.013 -1.402 -5.715 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -1.393 -0.728 -4.004 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -0.992 -2.274 -3.283 1.00 0.00 H new ATOM 0 HE21 GLN A 39 1.851 -1.627 -2.703 1.00 0.00 H new ATOM 0 HE22 GLN A 39 1.825 -0.440 -1.395 1.00 0.00 H new ATOM 166 N ARG A 40 2.574 -3.362 -2.905 1.00 0.00 N ATOM 167 CA ARG A 40 2.998 -3.688 -1.513 1.00 0.00 C ATOM 168 C ARG A 40 3.821 -2.529 -0.946 1.00 0.00 C ATOM 169 O ARG A 40 4.692 -1.994 -1.603 1.00 0.00 O ATOM 170 CB ARG A 40 3.847 -4.960 -1.524 1.00 0.00 C ATOM 171 CG ARG A 40 3.700 -5.660 -2.877 1.00 0.00 C ATOM 172 CD ARG A 40 4.401 -4.834 -3.958 1.00 0.00 C ATOM 173 NE ARG A 40 5.331 -5.708 -4.726 1.00 0.00 N ATOM 174 CZ ARG A 40 5.891 -5.265 -5.818 1.00 0.00 C ATOM 175 NH1 ARG A 40 5.636 -4.055 -6.238 1.00 0.00 N ATOM 176 NH2 ARG A 40 6.705 -6.030 -6.492 1.00 0.00 N ATOM 0 H ARG A 40 3.333 -3.138 -3.549 1.00 0.00 H new ATOM 0 HA ARG A 40 2.117 -3.845 -0.891 1.00 0.00 H new ATOM 0 HB2 ARG A 40 4.893 -4.713 -1.342 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.532 -5.627 -0.721 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.133 -6.659 -2.830 1.00 0.00 H new ATOM 0 HG3 ARG A 40 2.645 -5.781 -3.123 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.664 -4.392 -4.628 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.951 -4.011 -3.502 1.00 0.00 H new ATOM 0 HE ARG A 40 5.530 -6.653 -4.398 1.00 0.00 H new ATOM 0 HH11 ARG A 40 4.999 -3.456 -5.712 1.00 0.00 H new ATOM 0 HH12 ARG A 40 6.074 -3.709 -7.092 1.00 0.00 H new ATOM 0 HH21 ARG A 40 6.904 -6.976 -6.165 1.00 0.00 H new ATOM 0 HH22 ARG A 40 7.142 -5.683 -7.346 1.00 0.00 H new ATOM 190 N SER A 41 3.553 -2.138 0.270 1.00 0.00 N ATOM 191 CA SER A 41 4.321 -1.015 0.878 1.00 0.00 C ATOM 192 C SER A 41 4.604 -1.327 2.349 1.00 0.00 C ATOM 193 O SER A 41 3.821 -1.971 3.019 1.00 0.00 O ATOM 194 CB SER A 41 3.503 0.273 0.779 1.00 0.00 C ATOM 195 OG SER A 41 3.691 0.851 -0.506 1.00 0.00 O ATOM 0 H SER A 41 2.836 -2.548 0.868 1.00 0.00 H new ATOM 0 HA SER A 41 5.264 -0.890 0.346 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.447 0.060 0.944 1.00 0.00 H new ATOM 0 HB3 SER A 41 3.812 0.974 1.555 1.00 0.00 H new ATOM 0 HG SER A 41 4.040 0.173 -1.122 1.00 0.00 H new ATOM 201 N ARG A 42 5.717 -0.874 2.856 1.00 0.00 N ATOM 202 CA ARG A 42 6.052 -1.144 4.283 1.00 0.00 C ATOM 203 C ARG A 42 5.890 0.142 5.098 1.00 0.00 C ATOM 204 O ARG A 42 6.005 0.140 6.307 1.00 0.00 O ATOM 205 CB ARG A 42 7.499 -1.631 4.383 1.00 0.00 C ATOM 206 CG ARG A 42 8.431 -0.598 3.745 1.00 0.00 C ATOM 207 CD ARG A 42 9.871 -0.861 4.191 1.00 0.00 C ATOM 208 NE ARG A 42 10.430 0.370 4.820 1.00 0.00 N ATOM 209 CZ ARG A 42 11.644 0.365 5.297 1.00 0.00 C ATOM 210 NH1 ARG A 42 12.372 -0.716 5.221 1.00 0.00 N ATOM 211 NH2 ARG A 42 12.133 1.442 5.848 1.00 0.00 N ATOM 0 H ARG A 42 6.410 -0.328 2.344 1.00 0.00 H new ATOM 0 HA ARG A 42 5.382 -1.909 4.675 1.00 0.00 H new ATOM 0 HB2 ARG A 42 7.771 -1.785 5.427 1.00 0.00 H new ATOM 0 HB3 ARG A 42 7.606 -2.592 3.880 1.00 0.00 H new ATOM 0 HG2 ARG A 42 8.361 -0.652 2.659 1.00 0.00 H new ATOM 0 HG3 ARG A 42 8.128 0.408 4.035 1.00 0.00 H new ATOM 0 HD2 ARG A 42 9.898 -1.689 4.900 1.00 0.00 H new ATOM 0 HD3 ARG A 42 10.480 -1.154 3.336 1.00 0.00 H new ATOM 0 HE ARG A 42 9.863 1.216 4.877 1.00 0.00 H new ATOM 0 HH11 ARG A 42 11.992 -1.558 4.788 1.00 0.00 H new ATOM 0 HH12 ARG A 42 13.321 -0.719 5.594 1.00 0.00 H new ATOM 0 HH21 ARG A 42 11.566 2.288 5.906 1.00 0.00 H new ATOM 0 HH22 ARG A 42 13.082 1.438 6.221 1.00 0.00 H new ATOM 225 N ASP A 43 5.625 1.240 4.444 1.00 0.00 N ATOM 226 CA ASP A 43 5.458 2.525 5.182 1.00 0.00 C ATOM 227 C ASP A 43 4.116 3.158 4.809 1.00 0.00 C ATOM 228 O ASP A 43 3.746 3.213 3.653 1.00 0.00 O ATOM 229 CB ASP A 43 6.593 3.478 4.806 1.00 0.00 C ATOM 230 CG ASP A 43 7.570 3.597 5.979 1.00 0.00 C ATOM 231 OD1 ASP A 43 7.201 4.200 6.973 1.00 0.00 O ATOM 232 OD2 ASP A 43 8.669 3.080 5.863 1.00 0.00 O ATOM 0 H ASP A 43 5.517 1.303 3.432 1.00 0.00 H new ATOM 0 HA ASP A 43 5.483 2.334 6.255 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.113 3.110 3.922 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.190 4.459 4.554 1.00 0.00 H new ATOM 237 N PHE A 44 3.385 3.636 5.778 1.00 0.00 N ATOM 238 CA PHE A 44 2.067 4.265 5.476 1.00 0.00 C ATOM 239 C PHE A 44 2.239 5.297 4.362 1.00 0.00 C ATOM 240 O PHE A 44 1.404 5.426 3.489 1.00 0.00 O ATOM 241 CB PHE A 44 1.530 4.956 6.732 1.00 0.00 C ATOM 242 CG PHE A 44 0.020 4.974 6.688 1.00 0.00 C ATOM 243 CD1 PHE A 44 -0.695 3.771 6.710 1.00 0.00 C ATOM 244 CD2 PHE A 44 -0.664 6.194 6.626 1.00 0.00 C ATOM 245 CE1 PHE A 44 -2.094 3.788 6.670 1.00 0.00 C ATOM 246 CE2 PHE A 44 -2.063 6.211 6.586 1.00 0.00 C ATOM 247 CZ PHE A 44 -2.778 5.008 6.608 1.00 0.00 C ATOM 0 H PHE A 44 3.642 3.619 6.765 1.00 0.00 H new ATOM 0 HA PHE A 44 1.363 3.497 5.155 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.873 4.431 7.624 1.00 0.00 H new ATOM 0 HB3 PHE A 44 1.915 5.974 6.793 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -0.167 2.830 6.758 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -0.112 7.122 6.609 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -2.646 2.860 6.687 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -2.591 7.152 6.538 1.00 0.00 H new ATOM 0 HZ PHE A 44 -3.857 5.021 6.577 1.00 0.00 H new ATOM 257 N SER A 45 3.317 6.033 4.381 1.00 0.00 N ATOM 258 CA SER A 45 3.537 7.054 3.319 1.00 0.00 C ATOM 259 C SER A 45 3.323 6.410 1.948 1.00 0.00 C ATOM 260 O SER A 45 2.468 6.816 1.186 1.00 0.00 O ATOM 261 CB SER A 45 4.965 7.591 3.414 1.00 0.00 C ATOM 262 OG SER A 45 5.061 8.802 2.676 1.00 0.00 O ATOM 0 H SER A 45 4.053 5.971 5.085 1.00 0.00 H new ATOM 0 HA SER A 45 2.833 7.876 3.451 1.00 0.00 H new ATOM 0 HB2 SER A 45 5.232 7.765 4.456 1.00 0.00 H new ATOM 0 HB3 SER A 45 5.669 6.856 3.023 1.00 0.00 H new ATOM 0 HG SER A 45 5.975 9.150 2.736 1.00 0.00 H new ATOM 268 N ALA A 46 4.090 5.404 1.629 1.00 0.00 N ATOM 269 CA ALA A 46 3.927 4.731 0.310 1.00 0.00 C ATOM 270 C ALA A 46 2.529 4.115 0.229 1.00 0.00 C ATOM 271 O ALA A 46 1.974 3.947 -0.839 1.00 0.00 O ATOM 272 CB ALA A 46 4.979 3.630 0.166 1.00 0.00 C ATOM 0 H ALA A 46 4.823 5.019 2.225 1.00 0.00 H new ATOM 0 HA ALA A 46 4.054 5.459 -0.491 1.00 0.00 H new ATOM 0 HB1 ALA A 46 4.860 3.137 -0.799 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.975 4.068 0.230 1.00 0.00 H new ATOM 0 HB3 ALA A 46 4.852 2.899 0.965 1.00 0.00 H new ATOM 278 N MET A 47 1.954 3.781 1.352 1.00 0.00 N ATOM 279 CA MET A 47 0.592 3.178 1.341 1.00 0.00 C ATOM 280 C MET A 47 -0.452 4.286 1.183 1.00 0.00 C ATOM 281 O MET A 47 -1.530 4.066 0.667 1.00 0.00 O ATOM 282 CB MET A 47 0.352 2.436 2.657 1.00 0.00 C ATOM 283 CG MET A 47 -0.501 1.193 2.395 1.00 0.00 C ATOM 284 SD MET A 47 -0.487 0.131 3.860 1.00 0.00 S ATOM 285 CE MET A 47 -1.849 0.936 4.736 1.00 0.00 C ATOM 0 H MET A 47 2.369 3.900 2.276 1.00 0.00 H new ATOM 0 HA MET A 47 0.510 2.478 0.510 1.00 0.00 H new ATOM 0 HB2 MET A 47 1.304 2.149 3.104 1.00 0.00 H new ATOM 0 HB3 MET A 47 -0.150 3.091 3.369 1.00 0.00 H new ATOM 0 HG2 MET A 47 -1.523 1.485 2.154 1.00 0.00 H new ATOM 0 HG3 MET A 47 -0.114 0.648 1.534 1.00 0.00 H new ATOM 0 HE1 MET A 47 -1.645 0.933 5.807 1.00 0.00 H new ATOM 0 HE2 MET A 47 -1.948 1.964 4.388 1.00 0.00 H new ATOM 0 HE3 MET A 47 -2.776 0.396 4.542 1.00 0.00 H new ATOM 295 N THR A 48 -0.142 5.475 1.622 1.00 0.00 N ATOM 296 CA THR A 48 -1.119 6.592 1.494 1.00 0.00 C ATOM 297 C THR A 48 -1.249 6.988 0.023 1.00 0.00 C ATOM 298 O THR A 48 -2.330 7.006 -0.530 1.00 0.00 O ATOM 299 CB THR A 48 -0.633 7.798 2.298 1.00 0.00 C ATOM 300 OG1 THR A 48 0.787 7.806 2.326 1.00 0.00 O ATOM 301 CG2 THR A 48 -1.175 7.717 3.726 1.00 0.00 C ATOM 0 H THR A 48 0.744 5.721 2.063 1.00 0.00 H new ATOM 0 HA THR A 48 -2.087 6.267 1.876 1.00 0.00 H new ATOM 0 HB THR A 48 -0.992 8.714 1.830 1.00 0.00 H new ATOM 0 HG1 THR A 48 1.133 7.484 1.467 1.00 0.00 H new ATOM 0 HG21 THR A 48 -0.827 8.578 4.297 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.265 7.714 3.702 1.00 0.00 H new ATOM 0 HG23 THR A 48 -0.820 6.801 4.198 1.00 0.00 H new ATOM 309 N LYS A 49 -0.156 7.303 -0.618 1.00 0.00 N ATOM 310 CA LYS A 49 -0.229 7.689 -2.053 1.00 0.00 C ATOM 311 C LYS A 49 -0.989 6.602 -2.805 1.00 0.00 C ATOM 312 O LYS A 49 -1.746 6.870 -3.716 1.00 0.00 O ATOM 313 CB LYS A 49 1.184 7.814 -2.627 1.00 0.00 C ATOM 314 CG LYS A 49 1.713 9.228 -2.379 1.00 0.00 C ATOM 315 CD LYS A 49 3.177 9.309 -2.811 1.00 0.00 C ATOM 316 CE LYS A 49 3.846 10.503 -2.128 1.00 0.00 C ATOM 317 NZ LYS A 49 4.670 11.247 -3.123 1.00 0.00 N ATOM 0 H LYS A 49 0.779 7.309 -0.211 1.00 0.00 H new ATOM 0 HA LYS A 49 -0.739 8.647 -2.156 1.00 0.00 H new ATOM 0 HB2 LYS A 49 1.843 7.081 -2.162 1.00 0.00 H new ATOM 0 HB3 LYS A 49 1.174 7.600 -3.696 1.00 0.00 H new ATOM 0 HG2 LYS A 49 1.118 9.953 -2.935 1.00 0.00 H new ATOM 0 HG3 LYS A 49 1.620 9.482 -1.323 1.00 0.00 H new ATOM 0 HD2 LYS A 49 3.696 8.388 -2.547 1.00 0.00 H new ATOM 0 HD3 LYS A 49 3.242 9.413 -3.894 1.00 0.00 H new ATOM 0 HE2 LYS A 49 3.090 11.162 -1.701 1.00 0.00 H new ATOM 0 HE3 LYS A 49 4.473 10.160 -1.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 5.125 12.059 -2.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 5.400 10.616 -3.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 4.060 11.586 -3.894 1.00 0.00 H new ATOM 331 N HIS A 50 -0.795 5.375 -2.416 1.00 0.00 N ATOM 332 CA HIS A 50 -1.507 4.259 -3.090 1.00 0.00 C ATOM 333 C HIS A 50 -3.012 4.525 -3.048 1.00 0.00 C ATOM 334 O HIS A 50 -3.712 4.339 -4.023 1.00 0.00 O ATOM 335 CB HIS A 50 -1.203 2.949 -2.362 1.00 0.00 C ATOM 336 CG HIS A 50 -2.393 2.037 -2.473 1.00 0.00 C ATOM 337 ND1 HIS A 50 -3.304 2.143 -3.511 1.00 0.00 N ATOM 338 CD2 HIS A 50 -2.846 1.012 -1.680 1.00 0.00 C ATOM 339 CE1 HIS A 50 -4.250 1.211 -3.317 1.00 0.00 C ATOM 340 NE2 HIS A 50 -4.020 0.491 -2.215 1.00 0.00 N ATOM 0 H HIS A 50 -0.172 5.097 -1.658 1.00 0.00 H new ATOM 0 HA HIS A 50 -1.176 4.185 -4.126 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -0.323 2.473 -2.795 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -0.976 3.145 -1.314 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -2.365 0.663 -0.778 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -5.095 1.061 -3.972 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -4.583 -0.275 -1.846 1.00 0.00 H new ATOM 348 N LEU A 51 -3.520 4.959 -1.926 1.00 0.00 N ATOM 349 CA LEU A 51 -4.980 5.231 -1.839 1.00 0.00 C ATOM 350 C LEU A 51 -5.294 6.494 -2.639 1.00 0.00 C ATOM 351 O LEU A 51 -6.341 6.616 -3.243 1.00 0.00 O ATOM 352 CB LEU A 51 -5.386 5.430 -0.376 1.00 0.00 C ATOM 353 CG LEU A 51 -4.318 4.832 0.542 1.00 0.00 C ATOM 354 CD1 LEU A 51 -4.739 5.009 2.002 1.00 0.00 C ATOM 355 CD2 LEU A 51 -4.160 3.340 0.237 1.00 0.00 C ATOM 0 H LEU A 51 -2.990 5.135 -1.073 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.537 4.387 -2.246 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -5.508 6.492 -0.164 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.349 4.954 -0.188 1.00 0.00 H new ATOM 0 HG LEU A 51 -3.370 5.342 0.373 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -3.977 4.582 2.655 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -4.852 6.071 2.222 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -5.688 4.500 2.171 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -3.399 2.914 0.891 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -5.109 2.832 0.405 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -3.859 3.211 -0.803 1.00 0.00 H new ATOM 367 N ARG A 52 -4.384 7.430 -2.661 1.00 0.00 N ATOM 368 CA ARG A 52 -4.620 8.679 -3.436 1.00 0.00 C ATOM 369 C ARG A 52 -4.334 8.400 -4.912 1.00 0.00 C ATOM 370 O ARG A 52 -4.832 9.072 -5.793 1.00 0.00 O ATOM 371 CB ARG A 52 -3.687 9.781 -2.932 1.00 0.00 C ATOM 372 CG ARG A 52 -4.488 11.063 -2.701 1.00 0.00 C ATOM 373 CD ARG A 52 -3.645 12.055 -1.898 1.00 0.00 C ATOM 374 NE ARG A 52 -4.190 13.429 -2.076 1.00 0.00 N ATOM 375 CZ ARG A 52 -5.186 13.836 -1.337 1.00 0.00 C ATOM 376 NH1 ARG A 52 -5.700 13.040 -0.440 1.00 0.00 N ATOM 377 NH2 ARG A 52 -5.667 15.040 -1.493 1.00 0.00 N ATOM 0 H ARG A 52 -3.488 7.383 -2.176 1.00 0.00 H new ATOM 0 HA ARG A 52 -5.653 9.004 -3.312 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -3.206 9.469 -2.005 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -2.894 9.961 -3.658 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -4.774 11.503 -3.657 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -5.410 10.837 -2.166 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -3.652 11.784 -0.842 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -2.607 12.018 -2.229 1.00 0.00 H new ATOM 0 HE ARG A 52 -3.785 14.052 -2.775 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -5.323 12.100 -0.316 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -6.478 13.358 0.138 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -5.264 15.663 -2.193 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -6.445 15.357 -0.915 1.00 0.00 H new ATOM 391 N THR A 53 -3.535 7.402 -5.186 1.00 0.00 N ATOM 392 CA THR A 53 -3.216 7.064 -6.600 1.00 0.00 C ATOM 393 C THR A 53 -4.203 6.005 -7.096 1.00 0.00 C ATOM 394 O THR A 53 -4.267 5.699 -8.269 1.00 0.00 O ATOM 395 CB THR A 53 -1.787 6.514 -6.685 1.00 0.00 C ATOM 396 OG1 THR A 53 -1.220 6.867 -7.937 1.00 0.00 O ATOM 397 CG2 THR A 53 -1.812 4.990 -6.547 1.00 0.00 C ATOM 0 H THR A 53 -3.090 6.806 -4.488 1.00 0.00 H new ATOM 0 HA THR A 53 -3.295 7.958 -7.219 1.00 0.00 H new ATOM 0 HB THR A 53 -1.187 6.939 -5.880 1.00 0.00 H new ATOM 0 HG1 THR A 53 -0.306 6.518 -7.992 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.795 4.602 -6.608 1.00 0.00 H new ATOM 0 HG22 THR A 53 -2.247 4.719 -5.585 1.00 0.00 H new ATOM 0 HG23 THR A 53 -2.412 4.562 -7.350 1.00 0.00 H new ATOM 405 N HIS A 54 -4.974 5.444 -6.202 1.00 0.00 N ATOM 406 CA HIS A 54 -5.961 4.404 -6.606 1.00 0.00 C ATOM 407 C HIS A 54 -6.484 4.711 -8.012 1.00 0.00 C ATOM 408 O HIS A 54 -6.022 4.160 -8.991 1.00 0.00 O ATOM 409 CB HIS A 54 -7.127 4.403 -5.614 1.00 0.00 C ATOM 410 CG HIS A 54 -7.225 3.057 -4.949 1.00 0.00 C ATOM 411 ND1 HIS A 54 -7.232 1.876 -5.673 1.00 0.00 N ATOM 412 CD2 HIS A 54 -7.329 2.688 -3.630 1.00 0.00 C ATOM 413 CE1 HIS A 54 -7.339 0.861 -4.796 1.00 0.00 C ATOM 414 NE2 HIS A 54 -7.402 1.301 -3.537 1.00 0.00 N ATOM 0 H HIS A 54 -4.961 5.663 -5.206 1.00 0.00 H new ATOM 0 HA HIS A 54 -5.481 3.425 -6.607 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -6.980 5.180 -4.864 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -8.058 4.632 -6.132 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -7.351 3.370 -2.793 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -7.370 -0.182 -5.076 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -7.486 0.741 -2.689 1.00 0.00 H new ATOM 422 N GLY A 55 -7.446 5.587 -8.118 1.00 0.00 N ATOM 423 CA GLY A 55 -7.998 5.928 -9.460 1.00 0.00 C ATOM 424 C GLY A 55 -7.603 7.359 -9.827 1.00 0.00 C ATOM 425 O GLY A 55 -6.447 7.701 -9.636 1.00 0.00 O ATOM 426 OXT GLY A 55 -8.463 8.090 -10.293 1.00 0.00 O ATOM 0 H GLY A 55 -7.873 6.081 -7.334 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -7.619 5.232 -10.208 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -9.084 5.830 -9.454 1.00 0.00 H new TER 430 GLY A 55 HETATM 431 ZN ZN A 84 -5.881 0.040 -2.967 1.00 0.00 ZN