USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=9 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 :FLIP amide:sc= -8.57! C(o=-31!,f=-25!) USER MOD Set 1.2: A 50 HIS : +bothHN:sc= -16.1! C(o=-25!,f=-43!) USER MOD Single : A 30 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0714) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0.0827 USER MOD Single : A 41 SER OG : rot 140:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= -0.768! USER MOD Single : A 47 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot -83:sc= -0.14 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= -1.61 K(o=-1.6,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 29 6.417 -14.226 4.662 1.00 0.00 N ATOM 2 CA GLU A 29 6.581 -12.799 5.059 1.00 0.00 C ATOM 3 C GLU A 29 5.413 -11.979 4.510 1.00 0.00 C ATOM 4 O GLU A 29 5.405 -11.581 3.362 1.00 0.00 O ATOM 5 CB GLU A 29 7.894 -12.257 4.493 1.00 0.00 C ATOM 6 CG GLU A 29 7.896 -10.730 4.583 1.00 0.00 C ATOM 7 CD GLU A 29 9.334 -10.227 4.722 1.00 0.00 C ATOM 8 OE1 GLU A 29 10.226 -11.057 4.792 1.00 0.00 O ATOM 9 OE2 GLU A 29 9.519 -9.022 4.757 1.00 0.00 O ATOM 0 HA GLU A 29 6.598 -12.726 6.146 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.738 -12.666 5.048 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.013 -12.571 3.456 1.00 0.00 H new ATOM 0 HG2 GLU A 29 7.435 -10.302 3.693 1.00 0.00 H new ATOM 0 HG3 GLU A 29 7.302 -10.405 5.437 1.00 0.00 H new ATOM 18 N LYS A 30 4.424 -11.722 5.321 1.00 0.00 N ATOM 19 CA LYS A 30 3.257 -10.927 4.846 1.00 0.00 C ATOM 20 C LYS A 30 3.180 -9.617 5.636 1.00 0.00 C ATOM 21 O LYS A 30 2.664 -9.579 6.735 1.00 0.00 O ATOM 22 CB LYS A 30 1.973 -11.729 5.064 1.00 0.00 C ATOM 23 CG LYS A 30 2.302 -13.223 5.086 1.00 0.00 C ATOM 24 CD LYS A 30 1.007 -14.031 5.176 1.00 0.00 C ATOM 25 CE LYS A 30 1.299 -15.399 5.795 1.00 0.00 C ATOM 26 NZ LYS A 30 2.180 -16.180 4.882 1.00 0.00 N ATOM 0 H LYS A 30 4.374 -12.028 6.293 1.00 0.00 H new ATOM 0 HA LYS A 30 3.373 -10.707 3.785 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.503 -11.435 6.003 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.258 -11.515 4.269 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.852 -13.498 4.186 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.945 -13.452 5.936 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.274 -13.496 5.780 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.574 -14.154 4.184 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.781 -15.276 6.765 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.368 -15.938 5.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.214 -17.171 5.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.802 -16.137 3.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.139 -15.779 4.898 1.00 0.00 H new ATOM 40 N PRO A 31 3.694 -8.552 5.079 1.00 0.00 N ATOM 41 CA PRO A 31 3.689 -7.218 5.739 1.00 0.00 C ATOM 42 C PRO A 31 2.318 -6.539 5.664 1.00 0.00 C ATOM 43 O PRO A 31 1.427 -6.832 6.436 1.00 0.00 O ATOM 44 CB PRO A 31 4.728 -6.420 4.951 1.00 0.00 C ATOM 45 CG PRO A 31 4.771 -7.045 3.595 1.00 0.00 C ATOM 46 CD PRO A 31 4.336 -8.505 3.755 1.00 0.00 C ATOM 0 HA PRO A 31 3.913 -7.291 6.803 1.00 0.00 H new ATOM 0 HB2 PRO A 31 4.450 -5.368 4.889 1.00 0.00 H new ATOM 0 HB3 PRO A 31 5.704 -6.464 5.434 1.00 0.00 H new ATOM 0 HG2 PRO A 31 4.108 -6.519 2.908 1.00 0.00 H new ATOM 0 HG3 PRO A 31 5.776 -6.987 3.176 1.00 0.00 H new ATOM 0 HD2 PRO A 31 3.644 -8.802 2.967 1.00 0.00 H new ATOM 0 HD3 PRO A 31 5.189 -9.182 3.702 1.00 0.00 H new ATOM 54 N PHE A 32 2.142 -5.633 4.740 1.00 0.00 N ATOM 55 CA PHE A 32 0.829 -4.940 4.621 1.00 0.00 C ATOM 56 C PHE A 32 0.503 -4.712 3.143 1.00 0.00 C ATOM 57 O PHE A 32 1.118 -3.899 2.480 1.00 0.00 O ATOM 58 CB PHE A 32 0.894 -3.594 5.344 1.00 0.00 C ATOM 59 CG PHE A 32 0.677 -3.805 6.824 1.00 0.00 C ATOM 60 CD1 PHE A 32 1.740 -4.216 7.637 1.00 0.00 C ATOM 61 CD2 PHE A 32 -0.588 -3.590 7.383 1.00 0.00 C ATOM 62 CE1 PHE A 32 1.539 -4.411 9.009 1.00 0.00 C ATOM 63 CE2 PHE A 32 -0.791 -3.785 8.755 1.00 0.00 C ATOM 64 CZ PHE A 32 0.273 -4.195 9.567 1.00 0.00 C ATOM 0 H PHE A 32 2.849 -5.344 4.064 1.00 0.00 H new ATOM 0 HA PHE A 32 0.052 -5.556 5.072 1.00 0.00 H new ATOM 0 HB2 PHE A 32 1.862 -3.123 5.171 1.00 0.00 H new ATOM 0 HB3 PHE A 32 0.136 -2.919 4.947 1.00 0.00 H new ATOM 0 HD1 PHE A 32 2.716 -4.383 7.206 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -1.408 -3.273 6.756 1.00 0.00 H new ATOM 0 HE1 PHE A 32 2.359 -4.728 9.636 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -1.767 -3.619 9.186 1.00 0.00 H new ATOM 0 HZ PHE A 32 0.117 -4.345 10.625 1.00 0.00 H new ATOM 74 N SER A 33 -0.460 -5.421 2.621 1.00 0.00 N ATOM 75 CA SER A 33 -0.826 -5.244 1.187 1.00 0.00 C ATOM 76 C SER A 33 -2.167 -4.513 1.091 1.00 0.00 C ATOM 77 O SER A 33 -2.904 -4.422 2.052 1.00 0.00 O ATOM 78 CB SER A 33 -0.943 -6.613 0.518 1.00 0.00 C ATOM 79 OG SER A 33 -2.089 -7.286 1.022 1.00 0.00 O ATOM 0 H SER A 33 -1.010 -6.116 3.126 1.00 0.00 H new ATOM 0 HA SER A 33 -0.056 -4.659 0.684 1.00 0.00 H new ATOM 0 HB2 SER A 33 -1.022 -6.497 -0.563 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.047 -7.203 0.711 1.00 0.00 H new ATOM 0 HG SER A 33 -2.168 -8.164 0.593 1.00 0.00 H new ATOM 85 N CYS A 34 -2.489 -3.991 -0.061 1.00 0.00 N ATOM 86 CA CYS A 34 -3.784 -3.269 -0.211 1.00 0.00 C ATOM 87 C CYS A 34 -4.904 -4.275 -0.483 1.00 0.00 C ATOM 88 O CYS A 34 -4.683 -5.470 -0.516 1.00 0.00 O ATOM 89 CB CYS A 34 -3.687 -2.283 -1.377 1.00 0.00 C ATOM 90 SG CYS A 34 -5.141 -1.205 -1.375 1.00 0.00 S ATOM 0 H CYS A 34 -1.913 -4.033 -0.902 1.00 0.00 H new ATOM 0 HA CYS A 34 -4.003 -2.724 0.707 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.779 -1.687 -1.289 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.623 -2.824 -2.321 1.00 0.00 H new ATOM 95 N SER A 35 -6.105 -3.803 -0.679 1.00 0.00 N ATOM 96 CA SER A 35 -7.238 -4.733 -0.948 1.00 0.00 C ATOM 97 C SER A 35 -7.339 -4.994 -2.452 1.00 0.00 C ATOM 98 O SER A 35 -6.931 -6.030 -2.940 1.00 0.00 O ATOM 99 CB SER A 35 -8.541 -4.107 -0.451 1.00 0.00 C ATOM 100 OG SER A 35 -8.405 -2.693 -0.431 1.00 0.00 O ATOM 0 H SER A 35 -6.350 -2.813 -0.664 1.00 0.00 H new ATOM 0 HA SER A 35 -7.065 -5.675 -0.427 1.00 0.00 H new ATOM 0 HB2 SER A 35 -9.367 -4.395 -1.101 1.00 0.00 H new ATOM 0 HB3 SER A 35 -8.777 -4.475 0.547 1.00 0.00 H new ATOM 0 HG SER A 35 -9.240 -2.289 -0.114 1.00 0.00 H new ATOM 106 N LEU A 36 -7.877 -4.064 -3.192 1.00 0.00 N ATOM 107 CA LEU A 36 -7.999 -4.264 -4.662 1.00 0.00 C ATOM 108 C LEU A 36 -6.871 -3.511 -5.369 1.00 0.00 C ATOM 109 O LEU A 36 -7.001 -2.352 -5.707 1.00 0.00 O ATOM 110 CB LEU A 36 -9.351 -3.730 -5.141 1.00 0.00 C ATOM 111 CG LEU A 36 -9.405 -3.765 -6.668 1.00 0.00 C ATOM 112 CD1 LEU A 36 -9.065 -5.173 -7.161 1.00 0.00 C ATOM 113 CD2 LEU A 36 -10.812 -3.389 -7.136 1.00 0.00 C ATOM 0 H LEU A 36 -8.237 -3.176 -2.842 1.00 0.00 H new ATOM 0 HA LEU A 36 -7.929 -5.327 -4.893 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -10.159 -4.332 -4.725 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -9.497 -2.710 -4.785 1.00 0.00 H new ATOM 0 HG LEU A 36 -8.683 -3.055 -7.072 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -9.104 -5.196 -8.250 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -8.063 -5.443 -6.828 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -9.786 -5.884 -6.757 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -10.852 -3.414 -8.225 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -11.532 -4.099 -6.730 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -11.056 -2.386 -6.787 1.00 0.00 H new ATOM 125 N CYS A 37 -5.766 -4.166 -5.594 1.00 0.00 N ATOM 126 CA CYS A 37 -4.620 -3.502 -6.278 1.00 0.00 C ATOM 127 C CYS A 37 -3.320 -4.203 -5.875 1.00 0.00 C ATOM 128 O CYS A 37 -2.719 -3.881 -4.869 1.00 0.00 O ATOM 129 CB CYS A 37 -4.551 -2.029 -5.867 1.00 0.00 C ATOM 130 SG CYS A 37 -5.071 -1.853 -4.142 1.00 0.00 S ATOM 0 H CYS A 37 -5.606 -5.139 -5.332 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.757 -3.566 -7.357 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.535 -1.654 -5.991 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.193 -1.430 -6.513 1.00 0.00 H new ATOM 135 N PRO A 38 -2.896 -5.161 -6.654 1.00 0.00 N ATOM 136 CA PRO A 38 -1.650 -5.932 -6.381 1.00 0.00 C ATOM 137 C PRO A 38 -0.468 -5.025 -6.033 1.00 0.00 C ATOM 138 O PRO A 38 0.377 -4.744 -6.859 1.00 0.00 O ATOM 139 CB PRO A 38 -1.388 -6.674 -7.692 1.00 0.00 C ATOM 140 CG PRO A 38 -2.725 -6.809 -8.344 1.00 0.00 C ATOM 141 CD PRO A 38 -3.561 -5.612 -7.887 1.00 0.00 C ATOM 0 HA PRO A 38 -1.764 -6.593 -5.521 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -0.696 -6.120 -8.326 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.940 -7.650 -7.508 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -2.627 -6.820 -9.429 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -3.202 -7.746 -8.057 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.578 -4.826 -8.642 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -4.597 -5.897 -7.700 1.00 0.00 H new ATOM 149 N GLN A 39 -0.400 -4.563 -4.814 1.00 0.00 N ATOM 150 CA GLN A 39 0.728 -3.677 -4.414 1.00 0.00 C ATOM 151 C GLN A 39 0.929 -3.753 -2.899 1.00 0.00 C ATOM 152 O GLN A 39 0.015 -4.054 -2.156 1.00 0.00 O ATOM 153 CB GLN A 39 0.412 -2.234 -4.819 1.00 0.00 C ATOM 154 CG GLN A 39 -0.292 -1.516 -3.664 1.00 0.00 C ATOM 155 CD GLN A 39 -0.778 -0.145 -4.136 1.00 0.00 C ATOM 156 OE1 GLN A 39 -2.012 -0.006 -4.534 1.00 0.00 O flip ATOM 157 NE2 GLN A 39 -0.025 0.809 -4.143 1.00 0.00 N flip ATOM 0 H GLN A 39 -1.078 -4.761 -4.078 1.00 0.00 H new ATOM 0 HA GLN A 39 1.640 -4.003 -4.915 1.00 0.00 H new ATOM 0 HB2 GLN A 39 1.331 -1.710 -5.079 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -0.222 -2.225 -5.706 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -1.135 -2.111 -3.312 1.00 0.00 H new ATOM 0 HG3 GLN A 39 0.391 -1.402 -2.823 1.00 0.00 H new ATOM 0 HE21 GLN A 39 0.940 0.699 -3.831 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -0.358 1.719 -4.460 1.00 0.00 H new ATOM 166 N ARG A 40 2.118 -3.482 -2.436 1.00 0.00 N ATOM 167 CA ARG A 40 2.378 -3.538 -0.970 1.00 0.00 C ATOM 168 C ARG A 40 3.135 -2.282 -0.538 1.00 0.00 C ATOM 169 O ARG A 40 3.829 -1.663 -1.320 1.00 0.00 O ATOM 170 CB ARG A 40 3.218 -4.776 -0.649 1.00 0.00 C ATOM 171 CG ARG A 40 2.592 -6.002 -1.314 1.00 0.00 C ATOM 172 CD ARG A 40 3.158 -7.274 -0.679 1.00 0.00 C ATOM 173 NE ARG A 40 4.490 -6.979 -0.080 1.00 0.00 N ATOM 174 CZ ARG A 40 5.565 -7.030 -0.818 1.00 0.00 C ATOM 175 NH1 ARG A 40 5.472 -7.338 -2.083 1.00 0.00 N ATOM 176 NH2 ARG A 40 6.731 -6.772 -0.294 1.00 0.00 N ATOM 0 H ARG A 40 2.921 -3.224 -3.010 1.00 0.00 H new ATOM 0 HA ARG A 40 1.430 -3.593 -0.434 1.00 0.00 H new ATOM 0 HB2 ARG A 40 4.239 -4.638 -1.004 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.273 -4.922 0.430 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.508 -5.977 -1.199 1.00 0.00 H new ATOM 0 HG3 ARG A 40 2.800 -5.994 -2.384 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.477 -7.645 0.087 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.251 -8.058 -1.430 1.00 0.00 H new ATOM 0 HE ARG A 40 4.562 -6.737 0.908 1.00 0.00 H new ATOM 0 HH11 ARG A 40 4.560 -7.538 -2.493 1.00 0.00 H new ATOM 0 HH12 ARG A 40 6.311 -7.378 -2.661 1.00 0.00 H new ATOM 0 HH21 ARG A 40 6.804 -6.530 0.694 1.00 0.00 H new ATOM 0 HH22 ARG A 40 7.570 -6.812 -0.872 1.00 0.00 H new ATOM 190 N SER A 41 3.008 -1.898 0.704 1.00 0.00 N ATOM 191 CA SER A 41 3.720 -0.682 1.184 1.00 0.00 C ATOM 192 C SER A 41 4.465 -1.006 2.481 1.00 0.00 C ATOM 193 O SER A 41 4.387 -2.102 2.996 1.00 0.00 O ATOM 194 CB SER A 41 2.707 0.432 1.444 1.00 0.00 C ATOM 195 OG SER A 41 1.632 0.314 0.522 1.00 0.00 O ATOM 0 H SER A 41 2.442 -2.375 1.406 1.00 0.00 H new ATOM 0 HA SER A 41 4.433 -0.356 0.427 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.333 0.368 2.466 1.00 0.00 H new ATOM 0 HB3 SER A 41 3.185 1.406 1.340 1.00 0.00 H new ATOM 0 HG SER A 41 0.786 0.501 0.980 1.00 0.00 H new ATOM 201 N ARG A 42 5.188 -0.057 3.012 1.00 0.00 N ATOM 202 CA ARG A 42 5.937 -0.310 4.274 1.00 0.00 C ATOM 203 C ARG A 42 5.569 0.758 5.306 1.00 0.00 C ATOM 204 O ARG A 42 5.295 0.461 6.452 1.00 0.00 O ATOM 205 CB ARG A 42 7.441 -0.254 3.994 1.00 0.00 C ATOM 206 CG ARG A 42 7.807 -1.317 2.957 1.00 0.00 C ATOM 207 CD ARG A 42 8.992 -0.829 2.123 1.00 0.00 C ATOM 208 NE ARG A 42 9.179 -1.730 0.951 1.00 0.00 N ATOM 209 CZ ARG A 42 9.955 -1.369 -0.034 1.00 0.00 C ATOM 210 NH1 ARG A 42 10.569 -0.217 0.008 1.00 0.00 N ATOM 211 NH2 ARG A 42 10.120 -2.158 -1.060 1.00 0.00 N ATOM 0 H ARG A 42 5.292 0.881 2.626 1.00 0.00 H new ATOM 0 HA ARG A 42 5.677 -1.295 4.662 1.00 0.00 H new ATOM 0 HB2 ARG A 42 7.717 0.735 3.629 1.00 0.00 H new ATOM 0 HB3 ARG A 42 8.000 -0.422 4.915 1.00 0.00 H new ATOM 0 HG2 ARG A 42 8.060 -2.254 3.454 1.00 0.00 H new ATOM 0 HG3 ARG A 42 6.953 -1.519 2.311 1.00 0.00 H new ATOM 0 HD2 ARG A 42 8.817 0.193 1.786 1.00 0.00 H new ATOM 0 HD3 ARG A 42 9.896 -0.813 2.731 1.00 0.00 H new ATOM 0 HE ARG A 42 8.700 -2.630 0.919 1.00 0.00 H new ATOM 0 HH11 ARG A 42 10.442 0.400 0.810 1.00 0.00 H new ATOM 0 HH12 ARG A 42 11.176 0.066 -0.762 1.00 0.00 H new ATOM 0 HH21 ARG A 42 9.642 -3.058 -1.093 1.00 0.00 H new ATOM 0 HH22 ARG A 42 10.727 -1.874 -1.829 1.00 0.00 H new ATOM 225 N ASP A 43 5.560 2.002 4.910 1.00 0.00 N ATOM 226 CA ASP A 43 5.209 3.087 5.868 1.00 0.00 C ATOM 227 C ASP A 43 3.923 3.774 5.406 1.00 0.00 C ATOM 228 O ASP A 43 3.747 4.064 4.240 1.00 0.00 O ATOM 229 CB ASP A 43 6.345 4.111 5.916 1.00 0.00 C ATOM 230 CG ASP A 43 6.659 4.457 7.373 1.00 0.00 C ATOM 231 OD1 ASP A 43 6.009 5.340 7.904 1.00 0.00 O ATOM 232 OD2 ASP A 43 7.547 3.833 7.931 1.00 0.00 O ATOM 0 H ASP A 43 5.781 2.313 3.964 1.00 0.00 H new ATOM 0 HA ASP A 43 5.060 2.663 6.861 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.232 3.709 5.427 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.061 5.011 5.370 1.00 0.00 H new ATOM 237 N PHE A 44 3.019 4.036 6.312 1.00 0.00 N ATOM 238 CA PHE A 44 1.746 4.703 5.919 1.00 0.00 C ATOM 239 C PHE A 44 2.033 5.757 4.849 1.00 0.00 C ATOM 240 O PHE A 44 1.245 5.972 3.948 1.00 0.00 O ATOM 241 CB PHE A 44 1.122 5.377 7.143 1.00 0.00 C ATOM 242 CG PHE A 44 -0.375 5.464 6.960 1.00 0.00 C ATOM 243 CD1 PHE A 44 -1.154 4.302 6.992 1.00 0.00 C ATOM 244 CD2 PHE A 44 -0.983 6.709 6.757 1.00 0.00 C ATOM 245 CE1 PHE A 44 -2.542 4.384 6.823 1.00 0.00 C ATOM 246 CE2 PHE A 44 -2.370 6.791 6.588 1.00 0.00 C ATOM 247 CZ PHE A 44 -3.149 5.629 6.621 1.00 0.00 C ATOM 0 H PHE A 44 3.107 3.817 7.304 1.00 0.00 H new ATOM 0 HA PHE A 44 1.055 3.960 5.522 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.357 4.809 8.043 1.00 0.00 H new ATOM 0 HB3 PHE A 44 1.542 6.374 7.276 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -0.685 3.342 7.147 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -0.382 7.606 6.731 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -3.143 3.487 6.849 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -2.839 7.751 6.432 1.00 0.00 H new ATOM 0 HZ PHE A 44 -4.219 5.693 6.491 1.00 0.00 H new ATOM 257 N SER A 45 3.156 6.417 4.938 1.00 0.00 N ATOM 258 CA SER A 45 3.491 7.455 3.924 1.00 0.00 C ATOM 259 C SER A 45 3.324 6.868 2.521 1.00 0.00 C ATOM 260 O SER A 45 2.576 7.377 1.710 1.00 0.00 O ATOM 261 CB SER A 45 4.940 7.907 4.117 1.00 0.00 C ATOM 262 OG SER A 45 5.810 6.966 3.503 1.00 0.00 O ATOM 0 H SER A 45 3.855 6.282 5.669 1.00 0.00 H new ATOM 0 HA SER A 45 2.824 8.309 4.044 1.00 0.00 H new ATOM 0 HB2 SER A 45 5.087 8.895 3.680 1.00 0.00 H new ATOM 0 HB3 SER A 45 5.168 7.992 5.179 1.00 0.00 H new ATOM 0 HG SER A 45 6.739 7.253 3.623 1.00 0.00 H new ATOM 268 N ALA A 46 4.014 5.801 2.230 1.00 0.00 N ATOM 269 CA ALA A 46 3.894 5.181 0.880 1.00 0.00 C ATOM 270 C ALA A 46 2.495 4.581 0.718 1.00 0.00 C ATOM 271 O ALA A 46 1.933 4.575 -0.358 1.00 0.00 O ATOM 272 CB ALA A 46 4.942 4.076 0.730 1.00 0.00 C ATOM 0 H ALA A 46 4.656 5.331 2.868 1.00 0.00 H new ATOM 0 HA ALA A 46 4.056 5.941 0.116 1.00 0.00 H new ATOM 0 HB1 ALA A 46 4.854 3.623 -0.257 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.939 4.502 0.846 1.00 0.00 H new ATOM 0 HB3 ALA A 46 4.781 3.315 1.494 1.00 0.00 H new ATOM 278 N MET A 47 1.930 4.077 1.780 1.00 0.00 N ATOM 279 CA MET A 47 0.569 3.479 1.687 1.00 0.00 C ATOM 280 C MET A 47 -0.447 4.574 1.355 1.00 0.00 C ATOM 281 O MET A 47 -1.378 4.362 0.604 1.00 0.00 O ATOM 282 CB MET A 47 0.201 2.832 3.023 1.00 0.00 C ATOM 283 CG MET A 47 -0.964 1.863 2.820 1.00 0.00 C ATOM 284 SD MET A 47 -2.132 2.027 4.193 1.00 0.00 S ATOM 285 CE MET A 47 -3.211 0.646 3.740 1.00 0.00 C ATOM 0 H MET A 47 2.352 4.053 2.708 1.00 0.00 H new ATOM 0 HA MET A 47 0.559 2.722 0.903 1.00 0.00 H new ATOM 0 HB2 MET A 47 1.061 2.302 3.431 1.00 0.00 H new ATOM 0 HB3 MET A 47 -0.073 3.599 3.747 1.00 0.00 H new ATOM 0 HG2 MET A 47 -1.465 2.073 1.875 1.00 0.00 H new ATOM 0 HG3 MET A 47 -0.594 0.839 2.764 1.00 0.00 H new ATOM 0 HE1 MET A 47 -4.019 0.562 4.467 1.00 0.00 H new ATOM 0 HE2 MET A 47 -3.631 0.822 2.750 1.00 0.00 H new ATOM 0 HE3 MET A 47 -2.634 -0.279 3.730 1.00 0.00 H new ATOM 295 N THR A 48 -0.276 5.744 1.909 1.00 0.00 N ATOM 296 CA THR A 48 -1.235 6.849 1.624 1.00 0.00 C ATOM 297 C THR A 48 -1.169 7.214 0.141 1.00 0.00 C ATOM 298 O THR A 48 -2.176 7.289 -0.535 1.00 0.00 O ATOM 299 CB THR A 48 -0.867 8.075 2.458 1.00 0.00 C ATOM 300 OG1 THR A 48 0.481 7.965 2.891 1.00 0.00 O ATOM 301 CG2 THR A 48 -1.792 8.168 3.672 1.00 0.00 C ATOM 0 H THR A 48 0.485 5.982 2.545 1.00 0.00 H new ATOM 0 HA THR A 48 -2.244 6.523 1.877 1.00 0.00 H new ATOM 0 HB THR A 48 -0.980 8.974 1.851 1.00 0.00 H new ATOM 0 HG1 THR A 48 0.521 7.413 3.700 1.00 0.00 H new ATOM 0 HG21 THR A 48 -1.527 9.043 4.265 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.825 8.256 3.336 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.684 7.271 4.281 1.00 0.00 H new ATOM 309 N LYS A 49 0.009 7.437 -0.377 1.00 0.00 N ATOM 310 CA LYS A 49 0.128 7.790 -1.817 1.00 0.00 C ATOM 311 C LYS A 49 -0.604 6.733 -2.634 1.00 0.00 C ATOM 312 O LYS A 49 -1.322 7.033 -3.568 1.00 0.00 O ATOM 313 CB LYS A 49 1.602 7.815 -2.224 1.00 0.00 C ATOM 314 CG LYS A 49 2.370 8.774 -1.313 1.00 0.00 C ATOM 315 CD LYS A 49 3.387 9.560 -2.143 1.00 0.00 C ATOM 316 CE LYS A 49 4.203 10.469 -1.222 1.00 0.00 C ATOM 317 NZ LYS A 49 4.460 11.767 -1.908 1.00 0.00 N ATOM 0 H LYS A 49 0.890 7.390 0.135 1.00 0.00 H new ATOM 0 HA LYS A 49 -0.306 8.774 -1.995 1.00 0.00 H new ATOM 0 HB2 LYS A 49 2.026 6.813 -2.154 1.00 0.00 H new ATOM 0 HB3 LYS A 49 1.697 8.130 -3.263 1.00 0.00 H new ATOM 0 HG2 LYS A 49 1.678 9.459 -0.822 1.00 0.00 H new ATOM 0 HG3 LYS A 49 2.879 8.217 -0.527 1.00 0.00 H new ATOM 0 HD2 LYS A 49 4.048 8.874 -2.673 1.00 0.00 H new ATOM 0 HD3 LYS A 49 2.874 10.156 -2.898 1.00 0.00 H new ATOM 0 HE2 LYS A 49 3.664 10.638 -0.290 1.00 0.00 H new ATOM 0 HE3 LYS A 49 5.147 9.989 -0.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 5.015 12.386 -1.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 4.991 11.596 -2.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 3.554 12.225 -2.134 1.00 0.00 H new ATOM 331 N HIS A 50 -0.428 5.493 -2.279 1.00 0.00 N ATOM 332 CA HIS A 50 -1.110 4.401 -3.016 1.00 0.00 C ATOM 333 C HIS A 50 -2.611 4.694 -3.080 1.00 0.00 C ATOM 334 O HIS A 50 -3.243 4.521 -4.103 1.00 0.00 O ATOM 335 CB HIS A 50 -0.877 3.078 -2.284 1.00 0.00 C ATOM 336 CG HIS A 50 -2.042 2.160 -2.527 1.00 0.00 C ATOM 337 ND1 HIS A 50 -2.909 2.341 -3.593 1.00 0.00 N ATOM 338 CD2 HIS A 50 -2.507 1.062 -1.848 1.00 0.00 C ATOM 339 CE1 HIS A 50 -3.843 1.378 -3.523 1.00 0.00 C ATOM 340 NE2 HIS A 50 -3.645 0.568 -2.479 1.00 0.00 N ATOM 0 H HIS A 50 0.163 5.189 -1.505 1.00 0.00 H new ATOM 0 HA HIS A 50 -0.710 4.333 -4.028 1.00 0.00 H new ATOM 0 HB2 HIS A 50 0.045 2.614 -2.634 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -0.758 3.257 -1.215 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -2.849 3.072 -4.302 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -2.058 0.644 -0.959 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -4.656 1.271 -4.226 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -4.206 -0.238 -2.204 1.00 0.00 H new ATOM 348 N LEU A 51 -3.191 5.135 -1.997 1.00 0.00 N ATOM 349 CA LEU A 51 -4.650 5.433 -2.017 1.00 0.00 C ATOM 350 C LEU A 51 -4.884 6.719 -2.808 1.00 0.00 C ATOM 351 O LEU A 51 -5.838 6.840 -3.549 1.00 0.00 O ATOM 352 CB LEU A 51 -5.169 5.603 -0.587 1.00 0.00 C ATOM 353 CG LEU A 51 -4.146 5.049 0.407 1.00 0.00 C ATOM 354 CD1 LEU A 51 -4.606 5.350 1.835 1.00 0.00 C ATOM 355 CD2 LEU A 51 -4.024 3.534 0.222 1.00 0.00 C ATOM 0 H LEU A 51 -2.722 5.301 -1.107 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.184 4.608 -2.488 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -5.355 6.657 -0.381 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.120 5.083 -0.472 1.00 0.00 H new ATOM 0 HG LEU A 51 -3.178 5.518 0.230 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -3.877 4.955 2.543 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -4.695 6.428 1.969 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -5.574 4.881 2.012 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -3.295 3.139 0.930 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -4.993 3.067 0.399 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -3.697 3.317 -0.795 1.00 0.00 H new ATOM 367 N ARG A 52 -4.010 7.679 -2.666 1.00 0.00 N ATOM 368 CA ARG A 52 -4.176 8.951 -3.422 1.00 0.00 C ATOM 369 C ARG A 52 -3.815 8.700 -4.886 1.00 0.00 C ATOM 370 O ARG A 52 -4.167 9.462 -5.764 1.00 0.00 O ATOM 371 CB ARG A 52 -3.247 10.019 -2.839 1.00 0.00 C ATOM 372 CG ARG A 52 -2.931 11.062 -3.913 1.00 0.00 C ATOM 373 CD ARG A 52 -2.322 12.303 -3.256 1.00 0.00 C ATOM 374 NE ARG A 52 -3.247 12.812 -2.204 1.00 0.00 N ATOM 375 CZ ARG A 52 -2.899 13.833 -1.469 1.00 0.00 C ATOM 376 NH1 ARG A 52 -1.742 14.408 -1.655 1.00 0.00 N ATOM 377 NH2 ARG A 52 -3.709 14.279 -0.548 1.00 0.00 N ATOM 0 H ARG A 52 -3.190 7.637 -2.060 1.00 0.00 H new ATOM 0 HA ARG A 52 -5.207 9.297 -3.347 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -3.719 10.497 -1.980 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -2.326 9.559 -2.482 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -2.238 10.647 -4.645 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -3.839 11.331 -4.452 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -1.355 12.058 -2.817 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -2.146 13.075 -4.005 1.00 0.00 H new ATOM 0 HE ARG A 52 -4.151 12.363 -2.059 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -1.109 14.060 -2.375 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -1.471 15.206 -1.080 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -4.613 13.830 -0.403 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -3.438 15.077 0.027 1.00 0.00 H new ATOM 391 N THR A 53 -3.119 7.628 -5.153 1.00 0.00 N ATOM 392 CA THR A 53 -2.736 7.311 -6.556 1.00 0.00 C ATOM 393 C THR A 53 -3.674 6.231 -7.099 1.00 0.00 C ATOM 394 O THR A 53 -3.663 5.917 -8.273 1.00 0.00 O ATOM 395 CB THR A 53 -1.290 6.803 -6.588 1.00 0.00 C ATOM 396 OG1 THR A 53 -0.667 7.233 -7.789 1.00 0.00 O ATOM 397 CG2 THR A 53 -1.279 5.273 -6.527 1.00 0.00 C ATOM 0 H THR A 53 -2.799 6.956 -4.456 1.00 0.00 H new ATOM 0 HA THR A 53 -2.815 8.207 -7.172 1.00 0.00 H new ATOM 0 HB THR A 53 -0.747 7.201 -5.731 1.00 0.00 H new ATOM 0 HG1 THR A 53 0.258 6.911 -7.811 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.250 4.915 -6.550 1.00 0.00 H new ATOM 0 HG22 THR A 53 -1.758 4.942 -5.605 1.00 0.00 H new ATOM 0 HG23 THR A 53 -1.822 4.871 -7.382 1.00 0.00 H new ATOM 405 N HIS A 54 -4.482 5.660 -6.249 1.00 0.00 N ATOM 406 CA HIS A 54 -5.423 4.599 -6.706 1.00 0.00 C ATOM 407 C HIS A 54 -5.893 4.912 -8.128 1.00 0.00 C ATOM 408 O HIS A 54 -6.742 5.756 -8.339 1.00 0.00 O ATOM 409 CB HIS A 54 -6.630 4.552 -5.765 1.00 0.00 C ATOM 410 CG HIS A 54 -6.751 3.176 -5.168 1.00 0.00 C ATOM 411 ND1 HIS A 54 -6.778 2.032 -5.949 1.00 0.00 N ATOM 412 CD2 HIS A 54 -6.855 2.745 -3.868 1.00 0.00 C ATOM 413 CE1 HIS A 54 -6.896 0.978 -5.120 1.00 0.00 C ATOM 414 NE2 HIS A 54 -6.947 1.356 -3.841 1.00 0.00 N ATOM 0 H HIS A 54 -4.531 5.883 -5.255 1.00 0.00 H new ATOM 0 HA HIS A 54 -4.917 3.633 -6.697 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -6.517 5.294 -4.974 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -7.539 4.804 -6.311 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -6.864 3.386 -2.999 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -6.944 -0.049 -5.450 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -7.035 0.756 -3.020 1.00 0.00 H new ATOM 422 N GLY A 55 -5.348 4.241 -9.104 1.00 0.00 N ATOM 423 CA GLY A 55 -5.764 4.501 -10.511 1.00 0.00 C ATOM 424 C GLY A 55 -5.708 6.004 -10.791 1.00 0.00 C ATOM 425 O GLY A 55 -6.657 6.687 -10.443 1.00 0.00 O ATOM 426 OXT GLY A 55 -4.717 6.446 -11.347 1.00 0.00 O ATOM 0 H GLY A 55 -4.632 3.524 -8.988 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -5.109 3.968 -11.200 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -6.774 4.127 -10.678 1.00 0.00 H new TER 430 GLY A 55 HETATM 431 ZN ZN A 84 -5.430 0.219 -3.222 1.00 0.00 ZN