USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=7 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= -15.5! C(o=-37!,f=-43!) USER MOD Set 1.2: A 50 HIS : no HD1:sc= -21.2! C(o=-37!,f=-52!) USER MOD Single : A 30 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.014) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= -0.15 USER MOD Single : A 41 SER OG : rot -110:sc= -1.04 USER MOD Single : A 45 SER OG : rot 180:sc= -0.68 USER MOD Single : A 47 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot 35:sc= -0.72! 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= -2.49 K(o=-2.5,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 29 6.169 -6.232 10.063 1.00 0.00 N ATOM 2 CA GLU A 29 7.018 -7.452 9.962 1.00 0.00 C ATOM 3 C GLU A 29 6.796 -8.116 8.602 1.00 0.00 C ATOM 4 O GLU A 29 7.680 -8.747 8.056 1.00 0.00 O ATOM 5 CB GLU A 29 6.643 -8.431 11.076 1.00 0.00 C ATOM 6 CG GLU A 29 7.326 -8.010 12.378 1.00 0.00 C ATOM 7 CD GLU A 29 7.331 -6.484 12.481 1.00 0.00 C ATOM 8 OE1 GLU A 29 6.356 -5.939 12.974 1.00 0.00 O ATOM 9 OE2 GLU A 29 8.310 -5.885 12.068 1.00 0.00 O ATOM 0 HA GLU A 29 8.067 -7.173 10.064 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.561 -8.449 11.210 1.00 0.00 H new ATOM 0 HB3 GLU A 29 6.947 -9.442 10.804 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.803 -8.441 13.232 1.00 0.00 H new ATOM 0 HG3 GLU A 29 8.347 -8.390 12.405 1.00 0.00 H new ATOM 18 N LYS A 30 5.622 -7.979 8.050 1.00 0.00 N ATOM 19 CA LYS A 30 5.343 -8.602 6.726 1.00 0.00 C ATOM 20 C LYS A 30 4.704 -7.563 5.800 1.00 0.00 C ATOM 21 O LYS A 30 4.006 -6.672 6.241 1.00 0.00 O ATOM 22 CB LYS A 30 4.383 -9.779 6.908 1.00 0.00 C ATOM 23 CG LYS A 30 5.042 -10.845 7.787 1.00 0.00 C ATOM 24 CD LYS A 30 4.335 -10.897 9.144 1.00 0.00 C ATOM 25 CE LYS A 30 2.989 -11.610 8.993 1.00 0.00 C ATOM 26 NZ LYS A 30 1.890 -10.683 9.384 1.00 0.00 N ATOM 0 H LYS A 30 4.844 -7.462 8.459 1.00 0.00 H new ATOM 0 HA LYS A 30 6.275 -8.958 6.288 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.455 -9.437 7.366 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.122 -10.203 5.938 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.988 -11.818 7.299 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.099 -10.616 7.924 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.957 -11.421 9.870 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.183 -9.887 9.525 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.853 -11.939 7.963 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.966 -12.503 9.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.990 -11.204 9.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.090 -10.285 10.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.822 -9.912 8.689 1.00 0.00 H new ATOM 40 N PRO A 31 4.942 -7.684 4.522 1.00 0.00 N ATOM 41 CA PRO A 31 4.384 -6.747 3.505 1.00 0.00 C ATOM 42 C PRO A 31 2.864 -6.874 3.382 1.00 0.00 C ATOM 43 O PRO A 31 2.301 -7.933 3.581 1.00 0.00 O ATOM 44 CB PRO A 31 5.066 -7.163 2.199 1.00 0.00 C ATOM 45 CG PRO A 31 5.520 -8.570 2.410 1.00 0.00 C ATOM 46 CD PRO A 31 5.772 -8.730 3.909 1.00 0.00 C ATOM 0 HA PRO A 31 4.568 -5.706 3.771 1.00 0.00 H new ATOM 0 HB2 PRO A 31 4.375 -7.096 1.358 1.00 0.00 H new ATOM 0 HB3 PRO A 31 5.908 -6.510 1.972 1.00 0.00 H new ATOM 0 HG2 PRO A 31 4.764 -9.276 2.067 1.00 0.00 H new ATOM 0 HG3 PRO A 31 6.427 -8.773 1.841 1.00 0.00 H new ATOM 0 HD2 PRO A 31 5.486 -9.722 4.258 1.00 0.00 H new ATOM 0 HD3 PRO A 31 6.826 -8.597 4.153 1.00 0.00 H new ATOM 54 N PHE A 32 2.193 -5.802 3.056 1.00 0.00 N ATOM 55 CA PHE A 32 0.710 -5.867 2.926 1.00 0.00 C ATOM 56 C PHE A 32 0.294 -5.382 1.535 1.00 0.00 C ATOM 57 O PHE A 32 0.764 -4.371 1.052 1.00 0.00 O ATOM 58 CB PHE A 32 0.066 -4.973 3.988 1.00 0.00 C ATOM 59 CG PHE A 32 -0.039 -5.731 5.289 1.00 0.00 C ATOM 60 CD1 PHE A 32 -0.810 -6.898 5.359 1.00 0.00 C ATOM 61 CD2 PHE A 32 0.633 -5.268 6.426 1.00 0.00 C ATOM 62 CE1 PHE A 32 -0.908 -7.600 6.565 1.00 0.00 C ATOM 63 CE2 PHE A 32 0.535 -5.970 7.633 1.00 0.00 C ATOM 64 CZ PHE A 32 -0.236 -7.137 7.702 1.00 0.00 C ATOM 0 H PHE A 32 2.607 -4.887 2.875 1.00 0.00 H new ATOM 0 HA PHE A 32 0.380 -6.897 3.065 1.00 0.00 H new ATOM 0 HB2 PHE A 32 0.661 -4.070 4.128 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.923 -4.655 3.659 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -1.329 -7.256 4.482 1.00 0.00 H new ATOM 0 HD2 PHE A 32 1.228 -4.368 6.372 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -1.503 -8.500 6.619 1.00 0.00 H new ATOM 0 HE2 PHE A 32 1.053 -5.612 8.510 1.00 0.00 H new ATOM 0 HZ PHE A 32 -0.312 -7.680 8.633 1.00 0.00 H new ATOM 74 N SER A 33 -0.589 -6.095 0.890 1.00 0.00 N ATOM 75 CA SER A 33 -1.041 -5.674 -0.465 1.00 0.00 C ATOM 76 C SER A 33 -2.295 -4.809 -0.331 1.00 0.00 C ATOM 77 O SER A 33 -2.919 -4.766 0.711 1.00 0.00 O ATOM 78 CB SER A 33 -1.360 -6.910 -1.305 1.00 0.00 C ATOM 79 OG SER A 33 -2.734 -7.242 -1.147 1.00 0.00 O ATOM 0 H SER A 33 -1.016 -6.951 1.244 1.00 0.00 H new ATOM 0 HA SER A 33 -0.252 -5.102 -0.952 1.00 0.00 H new ATOM 0 HB2 SER A 33 -1.139 -6.718 -2.355 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.734 -7.746 -0.995 1.00 0.00 H new ATOM 0 HG SER A 33 -2.943 -8.034 -1.686 1.00 0.00 H new ATOM 85 N CYS A 34 -2.670 -4.118 -1.370 1.00 0.00 N ATOM 86 CA CYS A 34 -3.885 -3.259 -1.287 1.00 0.00 C ATOM 87 C CYS A 34 -5.137 -4.137 -1.319 1.00 0.00 C ATOM 88 O CYS A 34 -5.057 -5.347 -1.396 1.00 0.00 O ATOM 89 CB CYS A 34 -3.914 -2.292 -2.471 1.00 0.00 C ATOM 90 SG CYS A 34 -5.477 -1.381 -2.458 1.00 0.00 S ATOM 0 H CYS A 34 -2.191 -4.110 -2.270 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.861 -2.692 -0.356 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.075 -1.599 -2.410 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.807 -2.841 -3.407 1.00 0.00 H new ATOM 95 N SER A 35 -6.293 -3.536 -1.259 1.00 0.00 N ATOM 96 CA SER A 35 -7.550 -4.333 -1.284 1.00 0.00 C ATOM 97 C SER A 35 -7.941 -4.636 -2.734 1.00 0.00 C ATOM 98 O SER A 35 -8.315 -5.744 -3.066 1.00 0.00 O ATOM 99 CB SER A 35 -8.670 -3.539 -0.613 1.00 0.00 C ATOM 100 OG SER A 35 -9.570 -3.067 -1.606 1.00 0.00 O ATOM 0 H SER A 35 -6.421 -2.526 -1.194 1.00 0.00 H new ATOM 0 HA SER A 35 -7.393 -5.269 -0.748 1.00 0.00 H new ATOM 0 HB2 SER A 35 -9.198 -4.168 0.104 1.00 0.00 H new ATOM 0 HB3 SER A 35 -8.253 -2.700 -0.055 1.00 0.00 H new ATOM 0 HG SER A 35 -10.291 -2.559 -1.179 1.00 0.00 H new ATOM 106 N LEU A 36 -7.863 -3.662 -3.601 1.00 0.00 N ATOM 107 CA LEU A 36 -8.239 -3.903 -5.023 1.00 0.00 C ATOM 108 C LEU A 36 -7.220 -3.241 -5.953 1.00 0.00 C ATOM 109 O LEU A 36 -7.351 -2.088 -6.312 1.00 0.00 O ATOM 110 CB LEU A 36 -9.626 -3.315 -5.291 1.00 0.00 C ATOM 111 CG LEU A 36 -10.198 -3.924 -6.571 1.00 0.00 C ATOM 112 CD1 LEU A 36 -11.709 -3.690 -6.616 1.00 0.00 C ATOM 113 CD2 LEU A 36 -9.543 -3.264 -7.786 1.00 0.00 C ATOM 0 H LEU A 36 -7.556 -2.713 -3.386 1.00 0.00 H new ATOM 0 HA LEU A 36 -8.252 -4.977 -5.211 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -10.289 -3.520 -4.450 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -9.561 -2.231 -5.388 1.00 0.00 H new ATOM 0 HG LEU A 36 -9.996 -4.995 -6.586 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -12.117 -4.124 -7.529 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -12.176 -4.160 -5.750 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -11.912 -2.619 -6.601 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -9.950 -3.698 -8.699 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -9.745 -2.193 -7.771 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -8.466 -3.430 -7.754 1.00 0.00 H new ATOM 125 N CYS A 37 -6.212 -3.968 -6.352 1.00 0.00 N ATOM 126 CA CYS A 37 -5.181 -3.397 -7.269 1.00 0.00 C ATOM 127 C CYS A 37 -3.849 -4.115 -7.041 1.00 0.00 C ATOM 128 O CYS A 37 -3.471 -4.395 -5.921 1.00 0.00 O ATOM 129 CB CYS A 37 -5.003 -1.901 -6.995 1.00 0.00 C ATOM 130 SG CYS A 37 -5.145 -1.584 -5.220 1.00 0.00 S ATOM 0 H CYS A 37 -6.056 -4.939 -6.081 1.00 0.00 H new ATOM 0 HA CYS A 37 -5.505 -3.534 -8.301 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -4.030 -1.569 -7.357 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.757 -1.330 -7.537 1.00 0.00 H new ATOM 135 N PRO A 38 -3.142 -4.408 -8.100 1.00 0.00 N ATOM 136 CA PRO A 38 -1.825 -5.105 -8.023 1.00 0.00 C ATOM 137 C PRO A 38 -0.715 -4.191 -7.496 1.00 0.00 C ATOM 138 O PRO A 38 0.118 -3.718 -8.243 1.00 0.00 O ATOM 139 CB PRO A 38 -1.540 -5.509 -9.470 1.00 0.00 C ATOM 140 CG PRO A 38 -2.308 -4.543 -10.311 1.00 0.00 C ATOM 141 CD PRO A 38 -3.522 -4.107 -9.490 1.00 0.00 C ATOM 0 HA PRO A 38 -1.855 -5.949 -7.333 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -0.473 -5.459 -9.689 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -1.857 -6.534 -9.661 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -1.691 -3.684 -10.574 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -2.621 -5.008 -11.246 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.734 -3.046 -9.625 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -4.419 -4.651 -9.785 1.00 0.00 H new ATOM 149 N GLN A 39 -0.694 -3.939 -6.215 1.00 0.00 N ATOM 150 CA GLN A 39 0.364 -3.056 -5.648 1.00 0.00 C ATOM 151 C GLN A 39 0.648 -3.463 -4.201 1.00 0.00 C ATOM 152 O GLN A 39 -0.249 -3.790 -3.450 1.00 0.00 O ATOM 153 CB GLN A 39 -0.108 -1.602 -5.688 1.00 0.00 C ATOM 154 CG GLN A 39 -1.008 -1.325 -4.482 1.00 0.00 C ATOM 155 CD GLN A 39 -1.815 -0.050 -4.731 1.00 0.00 C ATOM 156 OE1 GLN A 39 -3.027 -0.091 -4.814 1.00 0.00 O ATOM 157 NE2 GLN A 39 -1.191 1.089 -4.855 1.00 0.00 N ATOM 0 H GLN A 39 -1.363 -4.306 -5.538 1.00 0.00 H new ATOM 0 HA GLN A 39 1.275 -3.157 -6.238 1.00 0.00 H new ATOM 0 HB2 GLN A 39 0.750 -0.930 -5.677 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -0.652 -1.410 -6.613 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -1.680 -2.167 -4.315 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -0.404 -1.216 -3.581 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -0.174 1.124 -4.785 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -1.720 1.945 -5.022 1.00 0.00 H new ATOM 166 N ARG A 40 1.892 -3.444 -3.802 1.00 0.00 N ATOM 167 CA ARG A 40 2.232 -3.829 -2.405 1.00 0.00 C ATOM 168 C ARG A 40 3.101 -2.740 -1.773 1.00 0.00 C ATOM 169 O ARG A 40 3.799 -2.016 -2.454 1.00 0.00 O ATOM 170 CB ARG A 40 2.998 -5.153 -2.413 1.00 0.00 C ATOM 171 CG ARG A 40 3.661 -5.353 -3.778 1.00 0.00 C ATOM 172 CD ARG A 40 4.695 -4.249 -4.009 1.00 0.00 C ATOM 173 NE ARG A 40 5.913 -4.833 -4.638 1.00 0.00 N ATOM 174 CZ ARG A 40 6.669 -5.651 -3.957 1.00 0.00 C ATOM 175 NH1 ARG A 40 6.357 -5.957 -2.727 1.00 0.00 N ATOM 176 NH2 ARG A 40 7.737 -6.162 -4.507 1.00 0.00 N ATOM 0 H ARG A 40 2.686 -3.178 -4.385 1.00 0.00 H new ATOM 0 HA ARG A 40 1.315 -3.943 -1.826 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.753 -5.153 -1.627 1.00 0.00 H new ATOM 0 HB3 ARG A 40 2.319 -5.979 -2.202 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.141 -6.331 -3.821 1.00 0.00 H new ATOM 0 HG3 ARG A 40 2.909 -5.332 -4.566 1.00 0.00 H new ATOM 0 HD2 ARG A 40 4.277 -3.473 -4.651 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.953 -3.774 -3.062 1.00 0.00 H new ATOM 0 HE ARG A 40 6.156 -4.594 -5.599 1.00 0.00 H new ATOM 0 HH11 ARG A 40 5.523 -5.557 -2.298 1.00 0.00 H new ATOM 0 HH12 ARG A 40 6.948 -6.596 -2.195 1.00 0.00 H new ATOM 0 HH21 ARG A 40 7.980 -5.922 -5.468 1.00 0.00 H new ATOM 0 HH22 ARG A 40 8.328 -6.801 -3.976 1.00 0.00 H new ATOM 190 N SER A 41 3.064 -2.617 -0.474 1.00 0.00 N ATOM 191 CA SER A 41 3.888 -1.576 0.200 1.00 0.00 C ATOM 192 C SER A 41 4.512 -2.161 1.468 1.00 0.00 C ATOM 193 O SER A 41 4.085 -3.183 1.968 1.00 0.00 O ATOM 194 CB SER A 41 3.002 -0.386 0.570 1.00 0.00 C ATOM 195 OG SER A 41 1.716 -0.561 -0.010 1.00 0.00 O ATOM 0 H SER A 41 2.498 -3.193 0.149 1.00 0.00 H new ATOM 0 HA SER A 41 4.678 -1.245 -0.474 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.917 -0.304 1.654 1.00 0.00 H new ATOM 0 HB3 SER A 41 3.451 0.541 0.214 1.00 0.00 H new ATOM 0 HG SER A 41 1.590 0.093 -0.729 1.00 0.00 H new ATOM 201 N ARG A 42 5.521 -1.521 1.995 1.00 0.00 N ATOM 202 CA ARG A 42 6.170 -2.040 3.232 1.00 0.00 C ATOM 203 C ARG A 42 5.713 -1.212 4.433 1.00 0.00 C ATOM 204 O ARG A 42 5.547 -1.720 5.524 1.00 0.00 O ATOM 205 CB ARG A 42 7.691 -1.936 3.092 1.00 0.00 C ATOM 206 CG ARG A 42 8.263 -3.299 2.698 1.00 0.00 C ATOM 207 CD ARG A 42 9.519 -3.100 1.850 1.00 0.00 C ATOM 208 NE ARG A 42 10.307 -1.956 2.392 1.00 0.00 N ATOM 209 CZ ARG A 42 11.220 -2.166 3.302 1.00 0.00 C ATOM 210 NH1 ARG A 42 11.442 -3.377 3.736 1.00 0.00 N ATOM 211 NH2 ARG A 42 11.910 -1.166 3.777 1.00 0.00 N ATOM 0 H ARG A 42 5.923 -0.661 1.622 1.00 0.00 H new ATOM 0 HA ARG A 42 5.888 -3.082 3.380 1.00 0.00 H new ATOM 0 HB2 ARG A 42 7.947 -1.191 2.339 1.00 0.00 H new ATOM 0 HB3 ARG A 42 8.131 -1.603 4.032 1.00 0.00 H new ATOM 0 HG2 ARG A 42 8.502 -3.877 3.591 1.00 0.00 H new ATOM 0 HG3 ARG A 42 7.521 -3.869 2.139 1.00 0.00 H new ATOM 0 HD2 ARG A 42 10.123 -4.007 1.857 1.00 0.00 H new ATOM 0 HD3 ARG A 42 9.244 -2.908 0.813 1.00 0.00 H new ATOM 0 HE ARG A 42 10.133 -1.010 2.052 1.00 0.00 H new ATOM 0 HH11 ARG A 42 10.903 -4.159 3.364 1.00 0.00 H new ATOM 0 HH12 ARG A 42 12.155 -3.541 4.447 1.00 0.00 H new ATOM 0 HH21 ARG A 42 11.737 -0.220 3.438 1.00 0.00 H new ATOM 0 HH22 ARG A 42 12.623 -1.330 4.488 1.00 0.00 H new ATOM 225 N ASP A 43 5.507 0.062 4.241 1.00 0.00 N ATOM 226 CA ASP A 43 5.060 0.925 5.371 1.00 0.00 C ATOM 227 C ASP A 43 3.765 1.640 4.984 1.00 0.00 C ATOM 228 O ASP A 43 3.596 2.072 3.862 1.00 0.00 O ATOM 229 CB ASP A 43 6.143 1.964 5.674 1.00 0.00 C ATOM 230 CG ASP A 43 5.966 2.483 7.102 1.00 0.00 C ATOM 231 OD1 ASP A 43 5.987 1.673 8.013 1.00 0.00 O ATOM 232 OD2 ASP A 43 5.815 3.684 7.259 1.00 0.00 O ATOM 0 H ASP A 43 5.629 0.543 3.350 1.00 0.00 H new ATOM 0 HA ASP A 43 4.886 0.310 6.254 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.131 1.520 5.557 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.079 2.789 4.965 1.00 0.00 H new ATOM 237 N PHE A 44 2.847 1.768 5.903 1.00 0.00 N ATOM 238 CA PHE A 44 1.566 2.457 5.580 1.00 0.00 C ATOM 239 C PHE A 44 1.868 3.771 4.858 1.00 0.00 C ATOM 240 O PHE A 44 1.129 4.199 3.993 1.00 0.00 O ATOM 241 CB PHE A 44 0.797 2.748 6.870 1.00 0.00 C ATOM 242 CG PHE A 44 -0.662 2.965 6.548 1.00 0.00 C ATOM 243 CD1 PHE A 44 -1.400 1.952 5.925 1.00 0.00 C ATOM 244 CD2 PHE A 44 -1.277 4.181 6.869 1.00 0.00 C ATOM 245 CE1 PHE A 44 -2.754 2.153 5.625 1.00 0.00 C ATOM 246 CE2 PHE A 44 -2.630 4.384 6.569 1.00 0.00 C ATOM 247 CZ PHE A 44 -3.368 3.369 5.947 1.00 0.00 C ATOM 0 H PHE A 44 2.928 1.426 6.861 1.00 0.00 H new ATOM 0 HA PHE A 44 0.961 1.816 4.938 1.00 0.00 H new ATOM 0 HB2 PHE A 44 0.907 1.917 7.567 1.00 0.00 H new ATOM 0 HB3 PHE A 44 1.208 3.631 7.360 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -0.925 1.015 5.675 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -0.708 4.963 7.348 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -3.323 1.370 5.146 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -3.104 5.322 6.817 1.00 0.00 H new ATOM 0 HZ PHE A 44 -4.411 3.525 5.716 1.00 0.00 H new ATOM 257 N SER A 45 2.949 4.414 5.204 1.00 0.00 N ATOM 258 CA SER A 45 3.298 5.698 4.534 1.00 0.00 C ATOM 259 C SER A 45 3.217 5.513 3.019 1.00 0.00 C ATOM 260 O SER A 45 2.513 6.226 2.332 1.00 0.00 O ATOM 261 CB SER A 45 4.719 6.107 4.923 1.00 0.00 C ATOM 262 OG SER A 45 5.612 5.044 4.618 1.00 0.00 O ATOM 0 H SER A 45 3.605 4.106 5.921 1.00 0.00 H new ATOM 0 HA SER A 45 2.600 6.475 4.846 1.00 0.00 H new ATOM 0 HB2 SER A 45 5.011 7.009 4.385 1.00 0.00 H new ATOM 0 HB3 SER A 45 4.764 6.342 5.986 1.00 0.00 H new ATOM 0 HG SER A 45 6.525 5.303 4.864 1.00 0.00 H new ATOM 268 N ALA A 46 3.930 4.555 2.493 1.00 0.00 N ATOM 269 CA ALA A 46 3.891 4.319 1.023 1.00 0.00 C ATOM 270 C ALA A 46 2.538 3.712 0.647 1.00 0.00 C ATOM 271 O ALA A 46 2.049 3.892 -0.451 1.00 0.00 O ATOM 272 CB ALA A 46 5.011 3.352 0.633 1.00 0.00 C ATOM 0 H ALA A 46 4.538 3.926 3.018 1.00 0.00 H new ATOM 0 HA ALA A 46 4.028 5.263 0.495 1.00 0.00 H new ATOM 0 HB1 ALA A 46 4.984 3.178 -0.443 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.975 3.782 0.907 1.00 0.00 H new ATOM 0 HB3 ALA A 46 4.874 2.406 1.157 1.00 0.00 H new ATOM 278 N MET A 47 1.928 2.996 1.551 1.00 0.00 N ATOM 279 CA MET A 47 0.606 2.381 1.248 1.00 0.00 C ATOM 280 C MET A 47 -0.461 3.475 1.205 1.00 0.00 C ATOM 281 O MET A 47 -1.479 3.337 0.557 1.00 0.00 O ATOM 282 CB MET A 47 0.252 1.367 2.336 1.00 0.00 C ATOM 283 CG MET A 47 -0.667 0.291 1.755 1.00 0.00 C ATOM 284 SD MET A 47 -0.744 -1.116 2.890 1.00 0.00 S ATOM 285 CE MET A 47 -2.032 -2.041 2.020 1.00 0.00 C ATOM 0 H MET A 47 2.289 2.810 2.487 1.00 0.00 H new ATOM 0 HA MET A 47 0.651 1.875 0.284 1.00 0.00 H new ATOM 0 HB2 MET A 47 1.160 0.910 2.731 1.00 0.00 H new ATOM 0 HB3 MET A 47 -0.240 1.869 3.169 1.00 0.00 H new ATOM 0 HG2 MET A 47 -1.665 0.698 1.596 1.00 0.00 H new ATOM 0 HG3 MET A 47 -0.296 -0.033 0.783 1.00 0.00 H new ATOM 0 HE1 MET A 47 -2.242 -2.966 2.558 1.00 0.00 H new ATOM 0 HE2 MET A 47 -2.939 -1.439 1.966 1.00 0.00 H new ATOM 0 HE3 MET A 47 -1.692 -2.277 1.011 1.00 0.00 H new ATOM 295 N THR A 48 -0.238 4.564 1.890 1.00 0.00 N ATOM 296 CA THR A 48 -1.242 5.664 1.885 1.00 0.00 C ATOM 297 C THR A 48 -1.227 6.358 0.523 1.00 0.00 C ATOM 298 O THR A 48 -2.256 6.565 -0.089 1.00 0.00 O ATOM 299 CB THR A 48 -0.900 6.683 2.971 1.00 0.00 C ATOM 300 OG1 THR A 48 0.504 6.687 3.190 1.00 0.00 O ATOM 301 CG2 THR A 48 -1.622 6.314 4.268 1.00 0.00 C ATOM 0 H THR A 48 0.595 4.738 2.452 1.00 0.00 H new ATOM 0 HA THR A 48 -2.231 5.248 2.078 1.00 0.00 H new ATOM 0 HB THR A 48 -1.220 7.675 2.652 1.00 0.00 H new ATOM 0 HG1 THR A 48 0.968 6.527 2.342 1.00 0.00 H new ATOM 0 HG21 THR A 48 -1.376 7.042 5.041 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.699 6.314 4.098 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.306 5.322 4.591 1.00 0.00 H new ATOM 309 N LYS A 49 -0.068 6.713 0.037 1.00 0.00 N ATOM 310 CA LYS A 49 -0.001 7.384 -1.289 1.00 0.00 C ATOM 311 C LYS A 49 -0.771 6.533 -2.289 1.00 0.00 C ATOM 312 O LYS A 49 -1.458 7.033 -3.157 1.00 0.00 O ATOM 313 CB LYS A 49 1.456 7.500 -1.737 1.00 0.00 C ATOM 314 CG LYS A 49 2.154 8.596 -0.930 1.00 0.00 C ATOM 315 CD LYS A 49 2.007 9.937 -1.653 1.00 0.00 C ATOM 316 CE LYS A 49 2.621 11.048 -0.800 1.00 0.00 C ATOM 317 NZ LYS A 49 3.949 11.427 -1.360 1.00 0.00 N ATOM 0 H LYS A 49 0.830 6.568 0.499 1.00 0.00 H new ATOM 0 HA LYS A 49 -0.431 8.384 -1.226 1.00 0.00 H new ATOM 0 HB2 LYS A 49 1.968 6.548 -1.595 1.00 0.00 H new ATOM 0 HB3 LYS A 49 1.503 7.732 -2.801 1.00 0.00 H new ATOM 0 HG2 LYS A 49 1.720 8.660 0.068 1.00 0.00 H new ATOM 0 HG3 LYS A 49 3.209 8.353 -0.804 1.00 0.00 H new ATOM 0 HD2 LYS A 49 2.501 9.895 -2.624 1.00 0.00 H new ATOM 0 HD3 LYS A 49 0.954 10.148 -1.840 1.00 0.00 H new ATOM 0 HE2 LYS A 49 1.961 11.915 -0.783 1.00 0.00 H new ATOM 0 HE3 LYS A 49 2.732 10.711 0.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 4.367 12.183 -0.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 4.577 10.598 -1.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 3.830 11.765 -2.336 1.00 0.00 H new ATOM 331 N HIS A 50 -0.665 5.242 -2.161 1.00 0.00 N ATOM 332 CA HIS A 50 -1.391 4.339 -3.085 1.00 0.00 C ATOM 333 C HIS A 50 -2.869 4.733 -3.108 1.00 0.00 C ATOM 334 O HIS A 50 -3.465 4.883 -4.156 1.00 0.00 O ATOM 335 CB HIS A 50 -1.251 2.897 -2.596 1.00 0.00 C ATOM 336 CG HIS A 50 -2.536 2.162 -2.853 1.00 0.00 C ATOM 337 ND1 HIS A 50 -3.366 2.490 -3.912 1.00 0.00 N ATOM 338 CD2 HIS A 50 -3.157 1.133 -2.191 1.00 0.00 C ATOM 339 CE1 HIS A 50 -4.432 1.676 -3.857 1.00 0.00 C ATOM 340 NE2 HIS A 50 -4.358 0.829 -2.827 1.00 0.00 N ATOM 0 H HIS A 50 -0.103 4.773 -1.451 1.00 0.00 H new ATOM 0 HA HIS A 50 -0.975 4.421 -4.089 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -0.427 2.404 -3.111 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -1.016 2.882 -1.532 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -2.774 0.636 -1.312 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -5.251 1.703 -4.561 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -5.035 0.114 -2.563 1.00 0.00 H new ATOM 348 N LEU A 51 -3.470 4.907 -1.961 1.00 0.00 N ATOM 349 CA LEU A 51 -4.907 5.295 -1.936 1.00 0.00 C ATOM 350 C LEU A 51 -5.050 6.678 -2.570 1.00 0.00 C ATOM 351 O LEU A 51 -5.981 6.944 -3.303 1.00 0.00 O ATOM 352 CB LEU A 51 -5.408 5.333 -0.491 1.00 0.00 C ATOM 353 CG LEU A 51 -5.515 3.908 0.052 1.00 0.00 C ATOM 354 CD1 LEU A 51 -4.114 3.346 0.294 1.00 0.00 C ATOM 355 CD2 LEU A 51 -6.291 3.921 1.371 1.00 0.00 C ATOM 0 H LEU A 51 -3.030 4.798 -1.047 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.498 4.568 -2.493 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -4.726 5.918 0.126 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.380 5.824 -0.445 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.037 3.283 -0.673 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -4.191 2.330 0.681 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -3.559 3.336 -0.644 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -3.591 3.971 1.018 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -6.367 2.905 1.758 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -5.768 4.547 2.094 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -7.291 4.321 1.201 1.00 0.00 H new ATOM 367 N ARG A 52 -4.121 7.554 -2.306 1.00 0.00 N ATOM 368 CA ARG A 52 -4.190 8.913 -2.908 1.00 0.00 C ATOM 369 C ARG A 52 -3.821 8.804 -4.387 1.00 0.00 C ATOM 370 O ARG A 52 -4.144 9.659 -5.187 1.00 0.00 O ATOM 371 CB ARG A 52 -3.200 9.840 -2.199 1.00 0.00 C ATOM 372 CG ARG A 52 -3.462 11.287 -2.623 1.00 0.00 C ATOM 373 CD ARG A 52 -2.209 12.129 -2.371 1.00 0.00 C ATOM 374 NE ARG A 52 -2.591 13.392 -1.678 1.00 0.00 N ATOM 375 CZ ARG A 52 -1.667 14.176 -1.195 1.00 0.00 C ATOM 376 NH1 ARG A 52 -0.409 13.855 -1.317 1.00 0.00 N ATOM 377 NH2 ARG A 52 -2.003 15.283 -0.590 1.00 0.00 N ATOM 0 H ARG A 52 -3.318 7.387 -1.700 1.00 0.00 H new ATOM 0 HA ARG A 52 -5.195 9.321 -2.801 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -3.304 9.742 -1.118 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -2.177 9.556 -2.448 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -3.732 11.324 -3.678 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -4.305 11.694 -2.064 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -1.498 11.569 -1.764 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -1.714 12.355 -3.315 1.00 0.00 H new ATOM 0 HE ARG A 52 -3.575 13.643 -1.581 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -0.147 12.990 -1.790 1.00 0.00 H new ATOM 0 HH12 ARG A 52 0.313 14.469 -0.939 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -2.987 15.534 -0.495 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -1.281 15.897 -0.212 1.00 0.00 H new ATOM 391 N THR A 53 -3.148 7.746 -4.754 1.00 0.00 N ATOM 392 CA THR A 53 -2.757 7.560 -6.176 1.00 0.00 C ATOM 393 C THR A 53 -3.764 6.628 -6.855 1.00 0.00 C ATOM 394 O THR A 53 -3.756 6.458 -8.059 1.00 0.00 O ATOM 395 CB THR A 53 -1.352 6.945 -6.241 1.00 0.00 C ATOM 396 OG1 THR A 53 -0.615 7.565 -7.284 1.00 0.00 O ATOM 397 CG2 THR A 53 -1.453 5.441 -6.511 1.00 0.00 C ATOM 0 H THR A 53 -2.852 7.000 -4.124 1.00 0.00 H new ATOM 0 HA THR A 53 -2.751 8.522 -6.688 1.00 0.00 H new ATOM 0 HB THR A 53 -0.846 7.104 -5.289 1.00 0.00 H new ATOM 0 HG1 THR A 53 0.283 7.175 -7.326 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.452 5.011 -6.556 1.00 0.00 H new ATOM 0 HG22 THR A 53 -2.017 4.964 -5.709 1.00 0.00 H new ATOM 0 HG23 THR A 53 -1.962 5.275 -7.461 1.00 0.00 H new ATOM 405 N HIS A 54 -4.631 6.024 -6.088 1.00 0.00 N ATOM 406 CA HIS A 54 -5.641 5.102 -6.682 1.00 0.00 C ATOM 407 C HIS A 54 -6.065 5.630 -8.054 1.00 0.00 C ATOM 408 O HIS A 54 -6.015 4.927 -9.044 1.00 0.00 O ATOM 409 CB HIS A 54 -6.864 5.027 -5.764 1.00 0.00 C ATOM 410 CG HIS A 54 -7.102 3.599 -5.351 1.00 0.00 C ATOM 411 ND1 HIS A 54 -7.182 2.568 -6.273 1.00 0.00 N ATOM 412 CD2 HIS A 54 -7.285 3.016 -4.121 1.00 0.00 C ATOM 413 CE1 HIS A 54 -7.406 1.430 -5.591 1.00 0.00 C ATOM 414 NE2 HIS A 54 -7.477 1.647 -4.275 1.00 0.00 N ATOM 0 H HIS A 54 -4.683 6.129 -5.075 1.00 0.00 H new ATOM 0 HA HIS A 54 -5.208 4.108 -6.792 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -6.708 5.649 -4.883 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -7.742 5.418 -6.279 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -7.281 3.541 -3.177 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -7.515 0.459 -6.052 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -7.637 0.957 -3.541 1.00 0.00 H new ATOM 422 N GLY A 55 -6.484 6.864 -8.119 1.00 0.00 N ATOM 423 CA GLY A 55 -6.912 7.438 -9.426 1.00 0.00 C ATOM 424 C GLY A 55 -8.268 8.126 -9.261 1.00 0.00 C ATOM 425 O GLY A 55 -8.646 8.869 -10.152 1.00 0.00 O ATOM 426 OXT GLY A 55 -8.905 7.900 -8.246 1.00 0.00 O ATOM 0 H GLY A 55 -6.548 7.499 -7.324 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -6.170 8.153 -9.782 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -6.981 6.650 -10.176 1.00 0.00 H new TER 430 GLY A 55 HETATM 431 ZN ZN A 84 -5.941 0.291 -4.025 1.00 0.00 ZN