USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 303 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 NoAdj-H: A 34 HIS HE2 : A 34 HIS NE2 : A 78 ZNZN :(H bumps) USER MOD Set 1.1: A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 26 TYR OH : rot 150:sc= 0 USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 50:sc= 0.713 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot -63:sc= 0.831 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 56:sc= 1.14 USER MOD Single : A 21 SER OG : rot -49:sc= 0.101 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 GLN : amide:sc= -0.0518 X(o=-0.052,f=-0.25) USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 4 63.955 -21.588 -12.186 1.00 0.00 N ATOM 2 CA MET A 4 62.666 -22.309 -12.032 1.00 0.00 C ATOM 3 C MET A 4 62.050 -22.038 -10.664 1.00 0.00 C ATOM 4 O MET A 4 61.357 -22.886 -10.105 1.00 0.00 O ATOM 5 CB MET A 4 62.921 -23.810 -12.212 1.00 0.00 C ATOM 6 CG MET A 4 62.030 -24.459 -13.261 1.00 0.00 C ATOM 7 SD MET A 4 60.948 -25.729 -12.574 1.00 0.00 S ATOM 8 CE MET A 4 61.796 -27.218 -13.090 1.00 0.00 C ATOM 0 HA MET A 4 61.963 -21.957 -12.787 1.00 0.00 H new ATOM 0 HB2 MET A 4 63.964 -23.962 -12.489 1.00 0.00 H new ATOM 0 HB3 MET A 4 62.769 -24.313 -11.257 1.00 0.00 H new ATOM 0 HG2 MET A 4 61.422 -23.691 -13.740 1.00 0.00 H new ATOM 0 HG3 MET A 4 62.654 -24.902 -14.037 1.00 0.00 H new ATOM 0 HE1 MET A 4 61.246 -28.091 -12.738 1.00 0.00 H new ATOM 0 HE2 MET A 4 61.859 -27.243 -14.178 1.00 0.00 H new ATOM 0 HE3 MET A 4 62.801 -27.229 -12.668 1.00 0.00 H new ATOM 18 N THR A 5 62.312 -20.848 -10.126 1.00 0.00 N ATOM 19 CA THR A 5 61.784 -20.468 -8.819 1.00 0.00 C ATOM 20 C THR A 5 61.775 -18.951 -8.650 1.00 0.00 C ATOM 21 O THR A 5 60.712 -18.332 -8.588 1.00 0.00 O ATOM 22 CB THR A 5 62.613 -21.112 -7.704 1.00 0.00 C ATOM 23 OG1 THR A 5 63.950 -21.318 -8.129 1.00 0.00 O ATOM 24 CG2 THR A 5 62.064 -22.446 -7.246 1.00 0.00 C ATOM 0 H THR A 5 62.885 -20.133 -10.574 1.00 0.00 H new ATOM 0 HA THR A 5 60.757 -20.826 -8.754 1.00 0.00 H new ATOM 0 HB THR A 5 62.568 -20.414 -6.868 1.00 0.00 H new ATOM 0 HG1 THR A 5 64.464 -21.729 -7.403 1.00 0.00 H new ATOM 0 HG21 THR A 5 62.697 -22.848 -6.455 1.00 0.00 H new ATOM 0 HG22 THR A 5 61.051 -22.312 -6.866 1.00 0.00 H new ATOM 0 HG23 THR A 5 62.048 -23.140 -8.086 1.00 0.00 H new ATOM 32 N THR A 6 62.963 -18.359 -8.570 1.00 0.00 N ATOM 33 CA THR A 6 63.086 -16.915 -8.405 1.00 0.00 C ATOM 34 C THR A 6 63.161 -16.215 -9.760 1.00 0.00 C ATOM 35 O THR A 6 64.236 -16.092 -10.347 1.00 0.00 O ATOM 36 CB THR A 6 64.328 -16.582 -7.572 1.00 0.00 C ATOM 37 OG1 THR A 6 65.494 -17.110 -8.177 1.00 0.00 O ATOM 38 CG2 THR A 6 64.262 -17.118 -6.160 1.00 0.00 C ATOM 0 H THR A 6 63.852 -18.856 -8.617 1.00 0.00 H new ATOM 0 HA THR A 6 62.199 -16.556 -7.883 1.00 0.00 H new ATOM 0 HB THR A 6 64.363 -15.493 -7.529 1.00 0.00 H new ATOM 0 HG1 THR A 6 65.512 -16.861 -9.125 1.00 0.00 H new ATOM 0 HG21 THR A 6 65.172 -16.847 -5.625 1.00 0.00 H new ATOM 0 HG22 THR A 6 63.400 -16.691 -5.648 1.00 0.00 H new ATOM 0 HG23 THR A 6 64.166 -18.203 -6.187 1.00 0.00 H new ATOM 46 N SER A 7 62.011 -15.756 -10.250 1.00 0.00 N ATOM 47 CA SER A 7 61.943 -15.067 -11.533 1.00 0.00 C ATOM 48 C SER A 7 62.027 -13.557 -11.343 1.00 0.00 C ATOM 49 O SER A 7 61.126 -12.942 -10.773 1.00 0.00 O ATOM 50 CB SER A 7 60.645 -15.424 -12.261 1.00 0.00 C ATOM 51 OG SER A 7 60.888 -15.690 -13.632 1.00 0.00 O ATOM 0 H SER A 7 61.113 -15.850 -9.775 1.00 0.00 H new ATOM 0 HA SER A 7 62.792 -15.391 -12.135 1.00 0.00 H new ATOM 0 HB2 SER A 7 60.189 -16.297 -11.793 1.00 0.00 H new ATOM 0 HB3 SER A 7 59.933 -14.604 -12.167 1.00 0.00 H new ATOM 0 HG SER A 7 60.044 -15.917 -14.076 1.00 0.00 H new ATOM 57 N SER A 8 63.114 -12.965 -11.823 1.00 0.00 N ATOM 58 CA SER A 8 63.315 -11.528 -11.703 1.00 0.00 C ATOM 59 C SER A 8 63.316 -11.103 -10.241 1.00 0.00 C ATOM 60 O SER A 8 62.274 -10.774 -9.676 1.00 0.00 O ATOM 61 CB SER A 8 62.228 -10.769 -12.466 1.00 0.00 C ATOM 62 OG SER A 8 62.457 -10.821 -13.864 1.00 0.00 O ATOM 0 H SER A 8 63.869 -13.459 -12.299 1.00 0.00 H new ATOM 0 HA SER A 8 64.285 -11.286 -12.137 1.00 0.00 H new ATOM 0 HB2 SER A 8 61.252 -11.197 -12.238 1.00 0.00 H new ATOM 0 HB3 SER A 8 62.205 -9.730 -12.136 1.00 0.00 H new ATOM 0 HG SER A 8 61.748 -10.330 -14.330 1.00 0.00 H new ATOM 68 N ARG A 9 64.496 -11.115 -9.633 1.00 0.00 N ATOM 69 CA ARG A 9 64.641 -10.728 -8.237 1.00 0.00 C ATOM 70 C ARG A 9 64.609 -9.213 -8.100 1.00 0.00 C ATOM 71 O ARG A 9 64.902 -8.482 -9.047 1.00 0.00 O ATOM 72 CB ARG A 9 65.947 -11.301 -7.675 1.00 0.00 C ATOM 73 CG ARG A 9 66.271 -10.862 -6.254 1.00 0.00 C ATOM 74 CD ARG A 9 65.643 -11.788 -5.226 1.00 0.00 C ATOM 75 NE ARG A 9 66.197 -13.137 -5.306 1.00 0.00 N ATOM 76 CZ ARG A 9 67.451 -13.442 -4.979 1.00 0.00 C ATOM 77 NH1 ARG A 9 68.265 -12.510 -4.500 1.00 0.00 N ATOM 78 NH2 ARG A 9 67.889 -14.686 -5.124 1.00 0.00 N ATOM 0 H ARG A 9 65.367 -11.389 -10.087 1.00 0.00 H new ATOM 0 HA ARG A 9 63.807 -11.134 -7.664 1.00 0.00 H new ATOM 0 HB2 ARG A 9 65.892 -12.389 -7.702 1.00 0.00 H new ATOM 0 HB3 ARG A 9 66.768 -11.007 -8.328 1.00 0.00 H new ATOM 0 HG2 ARG A 9 67.352 -10.844 -6.116 1.00 0.00 H new ATOM 0 HG3 ARG A 9 65.912 -9.845 -6.096 1.00 0.00 H new ATOM 0 HD2 ARG A 9 65.806 -11.386 -4.226 1.00 0.00 H new ATOM 0 HD3 ARG A 9 64.565 -11.827 -5.382 1.00 0.00 H new ATOM 0 HE ARG A 9 65.588 -13.888 -5.631 1.00 0.00 H new ATOM 0 HH11 ARG A 9 67.931 -11.554 -4.380 1.00 0.00 H new ATOM 0 HH12 ARG A 9 69.225 -12.750 -4.251 1.00 0.00 H new ATOM 0 HH21 ARG A 9 67.265 -15.407 -5.486 1.00 0.00 H new ATOM 0 HH22 ARG A 9 68.850 -14.921 -4.874 1.00 0.00 H new ATOM 92 N TYR A 10 64.233 -8.757 -6.917 1.00 0.00 N ATOM 93 CA TYR A 10 64.138 -7.343 -6.632 1.00 0.00 C ATOM 94 C TYR A 10 65.516 -6.690 -6.609 1.00 0.00 C ATOM 95 O TYR A 10 66.463 -7.199 -7.206 1.00 0.00 O ATOM 96 CB TYR A 10 63.388 -7.170 -5.314 1.00 0.00 C ATOM 97 CG TYR A 10 61.923 -6.910 -5.534 1.00 0.00 C ATOM 98 CD1 TYR A 10 61.177 -7.781 -6.313 1.00 0.00 C ATOM 99 CD2 TYR A 10 61.296 -5.790 -5.002 1.00 0.00 C ATOM 100 CE1 TYR A 10 59.836 -7.547 -6.556 1.00 0.00 C ATOM 101 CE2 TYR A 10 59.959 -5.544 -5.245 1.00 0.00 C ATOM 102 CZ TYR A 10 59.231 -6.426 -6.021 1.00 0.00 C ATOM 103 OH TYR A 10 57.897 -6.185 -6.262 1.00 0.00 O ATOM 0 H TYR A 10 63.986 -9.359 -6.131 1.00 0.00 H new ATOM 0 HA TYR A 10 63.584 -6.837 -7.422 1.00 0.00 H new ATOM 0 HB2 TYR A 10 63.511 -8.066 -4.706 1.00 0.00 H new ATOM 0 HB3 TYR A 10 63.824 -6.343 -4.754 1.00 0.00 H new ATOM 0 HD1 TYR A 10 61.650 -8.655 -6.736 1.00 0.00 H new ATOM 0 HD2 TYR A 10 61.862 -5.103 -4.390 1.00 0.00 H new ATOM 0 HE1 TYR A 10 59.265 -8.236 -7.160 1.00 0.00 H new ATOM 0 HE2 TYR A 10 59.485 -4.667 -4.831 1.00 0.00 H new ATOM 0 HH TYR A 10 57.628 -5.357 -5.813 1.00 0.00 H new ATOM 113 N LYS A 11 65.612 -5.541 -5.961 1.00 0.00 N ATOM 114 CA LYS A 11 66.856 -4.802 -5.898 1.00 0.00 C ATOM 115 C LYS A 11 67.849 -5.489 -4.968 1.00 0.00 C ATOM 116 O LYS A 11 67.686 -6.663 -4.629 1.00 0.00 O ATOM 117 CB LYS A 11 66.602 -3.354 -5.453 1.00 0.00 C ATOM 118 CG LYS A 11 65.241 -2.804 -5.879 1.00 0.00 C ATOM 119 CD LYS A 11 65.351 -1.858 -7.059 1.00 0.00 C ATOM 120 CE LYS A 11 64.318 -2.188 -8.124 1.00 0.00 C ATOM 121 NZ LYS A 11 63.802 -0.965 -8.801 1.00 0.00 N ATOM 0 H LYS A 11 64.835 -5.100 -5.469 1.00 0.00 H new ATOM 0 HA LYS A 11 67.291 -4.781 -6.897 1.00 0.00 H new ATOM 0 HB2 LYS A 11 66.681 -3.299 -4.367 1.00 0.00 H new ATOM 0 HB3 LYS A 11 67.385 -2.716 -5.863 1.00 0.00 H new ATOM 0 HG2 LYS A 11 64.581 -3.632 -6.139 1.00 0.00 H new ATOM 0 HG3 LYS A 11 64.782 -2.283 -5.039 1.00 0.00 H new ATOM 0 HD2 LYS A 11 65.213 -0.831 -6.720 1.00 0.00 H new ATOM 0 HD3 LYS A 11 66.352 -1.920 -7.487 1.00 0.00 H new ATOM 0 HE2 LYS A 11 64.762 -2.853 -8.865 1.00 0.00 H new ATOM 0 HE3 LYS A 11 63.488 -2.728 -7.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 63.100 -1.236 -9.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 63.355 -0.342 -8.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 64.590 -0.463 -9.258 1.00 0.00 H new ATOM 135 N THR A 12 68.881 -4.758 -4.572 1.00 0.00 N ATOM 136 CA THR A 12 69.913 -5.307 -3.691 1.00 0.00 C ATOM 137 C THR A 12 70.187 -4.397 -2.494 1.00 0.00 C ATOM 138 O THR A 12 71.317 -4.334 -2.001 1.00 0.00 O ATOM 139 CB THR A 12 71.214 -5.538 -4.465 1.00 0.00 C ATOM 140 OG1 THR A 12 72.245 -5.931 -3.584 1.00 0.00 O ATOM 141 CG2 THR A 12 71.705 -4.320 -5.223 1.00 0.00 C ATOM 0 H THR A 12 69.030 -3.786 -4.843 1.00 0.00 H new ATOM 0 HA THR A 12 69.537 -6.258 -3.315 1.00 0.00 H new ATOM 0 HB THR A 12 70.978 -6.317 -5.190 1.00 0.00 H new ATOM 0 HG1 THR A 12 72.429 -5.205 -2.952 1.00 0.00 H new ATOM 0 HG21 THR A 12 72.630 -4.565 -5.745 1.00 0.00 H new ATOM 0 HG22 THR A 12 70.950 -4.013 -5.947 1.00 0.00 H new ATOM 0 HG23 THR A 12 71.888 -3.505 -4.523 1.00 0.00 H new ATOM 149 N GLU A 13 69.163 -3.678 -2.042 1.00 0.00 N ATOM 150 CA GLU A 13 69.307 -2.769 -0.925 1.00 0.00 C ATOM 151 C GLU A 13 68.300 -3.052 0.204 1.00 0.00 C ATOM 152 O GLU A 13 67.670 -4.106 0.235 1.00 0.00 O ATOM 153 CB GLU A 13 69.184 -1.337 -1.419 1.00 0.00 C ATOM 154 CG GLU A 13 70.517 -0.608 -1.482 1.00 0.00 C ATOM 155 CD GLU A 13 70.541 0.508 -2.511 1.00 0.00 C ATOM 156 OE1 GLU A 13 69.842 0.386 -3.536 1.00 0.00 O ATOM 157 OE2 GLU A 13 71.265 1.503 -2.290 1.00 0.00 O ATOM 0 H GLU A 13 68.224 -3.713 -2.439 1.00 0.00 H new ATOM 0 HA GLU A 13 70.296 -2.923 -0.494 1.00 0.00 H new ATOM 0 HB2 GLU A 13 68.731 -1.339 -2.411 1.00 0.00 H new ATOM 0 HB3 GLU A 13 68.509 -0.790 -0.762 1.00 0.00 H new ATOM 0 HG2 GLU A 13 70.743 -0.193 -0.500 1.00 0.00 H new ATOM 0 HG3 GLU A 13 71.305 -1.325 -1.714 1.00 0.00 H new ATOM 164 N LEU A 14 68.187 -2.113 1.151 1.00 0.00 N ATOM 165 CA LEU A 14 67.293 -2.266 2.301 1.00 0.00 C ATOM 166 C LEU A 14 67.087 -0.950 3.046 1.00 0.00 C ATOM 167 O LEU A 14 67.920 -0.048 2.992 1.00 0.00 O ATOM 168 CB LEU A 14 67.842 -3.302 3.289 1.00 0.00 C ATOM 169 CG LEU A 14 69.373 -3.402 3.400 1.00 0.00 C ATOM 170 CD1 LEU A 14 69.913 -4.351 2.348 1.00 0.00 C ATOM 171 CD2 LEU A 14 70.030 -2.033 3.282 1.00 0.00 C ATOM 0 H LEU A 14 68.707 -1.236 1.141 1.00 0.00 H new ATOM 0 HA LEU A 14 66.335 -2.600 1.902 1.00 0.00 H new ATOM 0 HB2 LEU A 14 67.443 -3.076 4.278 1.00 0.00 H new ATOM 0 HB3 LEU A 14 67.456 -4.281 3.006 1.00 0.00 H new ATOM 0 HG LEU A 14 69.616 -3.797 4.386 1.00 0.00 H new ATOM 0 HD11 LEU A 14 70.998 -4.413 2.437 1.00 0.00 H new ATOM 0 HD12 LEU A 14 69.479 -5.340 2.494 1.00 0.00 H new ATOM 0 HD13 LEU A 14 69.651 -3.982 1.356 1.00 0.00 H new ATOM 0 HD21 LEU A 14 71.112 -2.140 3.365 1.00 0.00 H new ATOM 0 HD22 LEU A 14 69.782 -1.592 2.316 1.00 0.00 H new ATOM 0 HD23 LEU A 14 69.667 -1.385 4.080 1.00 0.00 H new ATOM 183 N CYS A 15 65.962 -0.866 3.749 1.00 0.00 N ATOM 184 CA CYS A 15 65.608 0.313 4.517 1.00 0.00 C ATOM 185 C CYS A 15 66.493 0.419 5.765 1.00 0.00 C ATOM 186 O CYS A 15 66.061 0.079 6.865 1.00 0.00 O ATOM 187 CB CYS A 15 64.108 0.245 4.895 1.00 0.00 C ATOM 188 SG CYS A 15 63.367 1.796 5.534 1.00 0.00 S ATOM 0 H CYS A 15 65.273 -1.616 3.800 1.00 0.00 H new ATOM 0 HA CYS A 15 65.776 1.207 3.917 1.00 0.00 H new ATOM 0 HB2 CYS A 15 63.546 -0.067 4.015 1.00 0.00 H new ATOM 0 HB3 CYS A 15 63.979 -0.533 5.648 1.00 0.00 H new ATOM 193 N ARG A 16 67.735 0.897 5.585 1.00 0.00 N ATOM 194 CA ARG A 16 68.681 1.029 6.677 1.00 0.00 C ATOM 195 C ARG A 16 68.287 2.147 7.650 1.00 0.00 C ATOM 196 O ARG A 16 67.408 1.967 8.495 1.00 0.00 O ATOM 197 CB ARG A 16 70.086 1.280 6.107 1.00 0.00 C ATOM 198 CG ARG A 16 70.886 0.009 5.884 1.00 0.00 C ATOM 199 CD ARG A 16 71.442 -0.516 7.194 1.00 0.00 C ATOM 200 NE ARG A 16 72.813 -0.066 7.424 1.00 0.00 N ATOM 201 CZ ARG A 16 73.263 0.405 8.585 1.00 0.00 C ATOM 202 NH1 ARG A 16 72.466 0.473 9.644 1.00 0.00 N ATOM 203 NH2 ARG A 16 74.521 0.806 8.688 1.00 0.00 N ATOM 0 H ARG A 16 68.099 1.198 4.681 1.00 0.00 H new ATOM 0 HA ARG A 16 68.675 0.099 7.245 1.00 0.00 H new ATOM 0 HB2 ARG A 16 69.995 1.813 5.161 1.00 0.00 H new ATOM 0 HB3 ARG A 16 70.635 1.930 6.788 1.00 0.00 H new ATOM 0 HG2 ARG A 16 70.252 -0.749 5.423 1.00 0.00 H new ATOM 0 HG3 ARG A 16 71.703 0.206 5.190 1.00 0.00 H new ATOM 0 HD2 ARG A 16 70.808 -0.184 8.016 1.00 0.00 H new ATOM 0 HD3 ARG A 16 71.414 -1.606 7.190 1.00 0.00 H new ATOM 0 HE ARG A 16 73.468 -0.116 6.644 1.00 0.00 H new ATOM 0 HH11 ARG A 16 71.497 0.162 9.574 1.00 0.00 H new ATOM 0 HH12 ARG A 16 72.823 0.836 10.528 1.00 0.00 H new ATOM 0 HH21 ARG A 16 75.141 0.753 7.880 1.00 0.00 H new ATOM 0 HH22 ARG A 16 74.870 1.168 9.576 1.00 0.00 H new ATOM 217 N THR A 17 68.949 3.296 7.526 1.00 0.00 N ATOM 218 CA THR A 17 68.681 4.447 8.385 1.00 0.00 C ATOM 219 C THR A 17 67.337 5.072 8.040 1.00 0.00 C ATOM 220 O THR A 17 66.736 5.790 8.836 1.00 0.00 O ATOM 221 CB THR A 17 69.784 5.497 8.234 1.00 0.00 C ATOM 222 OG1 THR A 17 69.516 6.623 9.051 1.00 0.00 O ATOM 223 CG2 THR A 17 69.953 5.995 6.814 1.00 0.00 C ATOM 0 H THR A 17 69.680 3.455 6.833 1.00 0.00 H new ATOM 0 HA THR A 17 68.657 4.098 9.417 1.00 0.00 H new ATOM 0 HB THR A 17 70.702 4.994 8.536 1.00 0.00 H new ATOM 0 HG1 THR A 17 70.232 7.283 8.943 1.00 0.00 H new ATOM 0 HG21 THR A 17 70.751 6.737 6.781 1.00 0.00 H new ATOM 0 HG22 THR A 17 70.208 5.159 6.163 1.00 0.00 H new ATOM 0 HG23 THR A 17 69.022 6.449 6.474 1.00 0.00 H new ATOM 231 N TYR A 18 66.889 4.779 6.833 1.00 0.00 N ATOM 232 CA TYR A 18 65.650 5.275 6.294 1.00 0.00 C ATOM 233 C TYR A 18 64.464 4.947 7.202 1.00 0.00 C ATOM 234 O TYR A 18 63.628 5.803 7.485 1.00 0.00 O ATOM 235 CB TYR A 18 65.468 4.613 4.945 1.00 0.00 C ATOM 236 CG TYR A 18 66.383 5.148 3.860 1.00 0.00 C ATOM 237 CD1 TYR A 18 67.717 5.429 4.112 1.00 0.00 C ATOM 238 CD2 TYR A 18 65.900 5.400 2.591 1.00 0.00 C ATOM 239 CE1 TYR A 18 68.543 5.935 3.125 1.00 0.00 C ATOM 240 CE2 TYR A 18 66.714 5.912 1.600 1.00 0.00 C ATOM 241 CZ TYR A 18 68.036 6.174 1.871 1.00 0.00 C ATOM 242 OH TYR A 18 68.850 6.686 0.887 1.00 0.00 O ATOM 0 H TYR A 18 67.396 4.172 6.188 1.00 0.00 H new ATOM 0 HA TYR A 18 65.688 6.361 6.210 1.00 0.00 H new ATOM 0 HB2 TYR A 18 65.639 3.542 5.053 1.00 0.00 H new ATOM 0 HB3 TYR A 18 64.433 4.740 4.627 1.00 0.00 H new ATOM 0 HD1 TYR A 18 68.119 5.249 5.098 1.00 0.00 H new ATOM 0 HD2 TYR A 18 64.864 5.192 2.369 1.00 0.00 H new ATOM 0 HE1 TYR A 18 69.581 6.141 3.339 1.00 0.00 H new ATOM 0 HE2 TYR A 18 66.314 6.106 0.616 1.00 0.00 H new ATOM 0 HH TYR A 18 68.335 6.794 0.060 1.00 0.00 H new ATOM 252 N SER A 19 64.402 3.691 7.642 1.00 0.00 N ATOM 253 CA SER A 19 63.323 3.212 8.506 1.00 0.00 C ATOM 254 C SER A 19 63.071 4.129 9.703 1.00 0.00 C ATOM 255 O SER A 19 62.046 4.012 10.375 1.00 0.00 O ATOM 256 CB SER A 19 63.629 1.791 8.990 1.00 0.00 C ATOM 257 OG SER A 19 62.695 0.861 8.465 1.00 0.00 O ATOM 0 H SER A 19 65.095 2.979 7.411 1.00 0.00 H new ATOM 0 HA SER A 19 62.412 3.212 7.907 1.00 0.00 H new ATOM 0 HB2 SER A 19 64.637 1.509 8.687 1.00 0.00 H new ATOM 0 HB3 SER A 19 63.604 1.761 10.079 1.00 0.00 H new ATOM 0 HG SER A 19 62.693 0.917 7.487 1.00 0.00 H new ATOM 263 N GLU A 20 63.993 5.048 9.960 1.00 0.00 N ATOM 264 CA GLU A 20 63.853 5.984 11.066 1.00 0.00 C ATOM 265 C GLU A 20 63.250 7.294 10.584 1.00 0.00 C ATOM 266 O GLU A 20 63.532 8.370 11.116 1.00 0.00 O ATOM 267 CB GLU A 20 65.202 6.229 11.734 1.00 0.00 C ATOM 268 CG GLU A 20 65.186 5.854 13.196 1.00 0.00 C ATOM 269 CD GLU A 20 66.118 6.709 14.031 1.00 0.00 C ATOM 270 OE1 GLU A 20 65.673 7.767 14.523 1.00 0.00 O ATOM 271 OE2 GLU A 20 67.295 6.320 14.193 1.00 0.00 O ATOM 0 H GLU A 20 64.848 5.165 9.415 1.00 0.00 H new ATOM 0 HA GLU A 20 63.179 5.547 11.803 1.00 0.00 H new ATOM 0 HB2 GLU A 20 65.971 5.652 11.220 1.00 0.00 H new ATOM 0 HB3 GLU A 20 65.471 7.280 11.632 1.00 0.00 H new ATOM 0 HG2 GLU A 20 64.170 5.950 13.580 1.00 0.00 H new ATOM 0 HG3 GLU A 20 65.469 4.807 13.301 1.00 0.00 H new ATOM 278 N SER A 21 62.408 7.177 9.571 1.00 0.00 N ATOM 279 CA SER A 21 61.722 8.325 8.980 1.00 0.00 C ATOM 280 C SER A 21 62.682 9.220 8.198 1.00 0.00 C ATOM 281 O SER A 21 62.364 10.375 7.912 1.00 0.00 O ATOM 282 CB SER A 21 61.025 9.150 10.067 1.00 0.00 C ATOM 283 OG SER A 21 59.971 9.929 9.523 1.00 0.00 O ATOM 0 H SER A 21 62.177 6.286 9.132 1.00 0.00 H new ATOM 0 HA SER A 21 60.979 7.933 8.285 1.00 0.00 H new ATOM 0 HB2 SER A 21 60.630 8.485 10.835 1.00 0.00 H new ATOM 0 HB3 SER A 21 61.750 9.803 10.553 1.00 0.00 H new ATOM 0 HG SER A 21 60.295 10.413 8.735 1.00 0.00 H new ATOM 289 N GLY A 22 63.853 8.689 7.858 1.00 0.00 N ATOM 290 CA GLY A 22 64.829 9.460 7.122 1.00 0.00 C ATOM 291 C GLY A 22 64.339 9.892 5.759 1.00 0.00 C ATOM 292 O GLY A 22 63.733 10.957 5.605 1.00 0.00 O ATOM 0 H GLY A 22 64.140 7.736 8.081 1.00 0.00 H new ATOM 0 HA2 GLY A 22 65.097 10.343 7.702 1.00 0.00 H new ATOM 0 HA3 GLY A 22 65.737 8.868 7.004 1.00 0.00 H new ATOM 296 N ARG A 23 64.635 9.073 4.769 1.00 0.00 N ATOM 297 CA ARG A 23 64.252 9.358 3.390 1.00 0.00 C ATOM 298 C ARG A 23 63.187 8.408 2.893 1.00 0.00 C ATOM 299 O ARG A 23 62.081 8.804 2.522 1.00 0.00 O ATOM 300 CB ARG A 23 65.468 9.247 2.478 1.00 0.00 C ATOM 301 CG ARG A 23 65.239 9.774 1.071 1.00 0.00 C ATOM 302 CD ARG A 23 65.039 8.640 0.069 1.00 0.00 C ATOM 303 NE ARG A 23 64.826 9.142 -1.286 1.00 0.00 N ATOM 304 CZ ARG A 23 65.806 9.513 -2.103 1.00 0.00 C ATOM 305 NH1 ARG A 23 67.072 9.461 -1.707 1.00 0.00 N ATOM 306 NH2 ARG A 23 65.519 9.944 -3.324 1.00 0.00 N ATOM 0 H ARG A 23 65.143 8.197 4.890 1.00 0.00 H new ATOM 0 HA ARG A 23 63.850 10.371 3.370 1.00 0.00 H new ATOM 0 HB2 ARG A 23 66.297 9.793 2.928 1.00 0.00 H new ATOM 0 HB3 ARG A 23 65.770 8.201 2.418 1.00 0.00 H new ATOM 0 HG2 ARG A 23 64.364 10.424 1.064 1.00 0.00 H new ATOM 0 HG3 ARG A 23 66.091 10.382 0.767 1.00 0.00 H new ATOM 0 HD2 ARG A 23 65.911 7.987 0.081 1.00 0.00 H new ATOM 0 HD3 ARG A 23 64.184 8.035 0.371 1.00 0.00 H new ATOM 0 HE ARG A 23 63.867 9.212 -1.626 1.00 0.00 H new ATOM 0 HH11 ARG A 23 67.300 9.134 -0.768 1.00 0.00 H new ATOM 0 HH12 ARG A 23 67.817 9.748 -2.342 1.00 0.00 H new ATOM 0 HH21 ARG A 23 64.548 9.990 -3.634 1.00 0.00 H new ATOM 0 HH22 ARG A 23 66.269 10.230 -3.953 1.00 0.00 H new ATOM 320 N CYS A 24 63.559 7.150 2.875 1.00 0.00 N ATOM 321 CA CYS A 24 62.690 6.087 2.386 1.00 0.00 C ATOM 322 C CYS A 24 62.420 6.320 0.902 1.00 0.00 C ATOM 323 O CYS A 24 61.392 6.892 0.523 1.00 0.00 O ATOM 324 CB CYS A 24 61.372 6.017 3.158 1.00 0.00 C ATOM 325 SG CYS A 24 61.364 4.885 4.601 1.00 0.00 S ATOM 0 H CYS A 24 64.471 6.827 3.197 1.00 0.00 H new ATOM 0 HA CYS A 24 63.195 5.133 2.537 1.00 0.00 H new ATOM 0 HB2 CYS A 24 61.119 7.020 3.503 1.00 0.00 H new ATOM 0 HB3 CYS A 24 60.584 5.708 2.471 1.00 0.00 H new ATOM 330 N ARG A 25 63.376 5.902 0.075 1.00 0.00 N ATOM 331 CA ARG A 25 63.296 6.077 -1.374 1.00 0.00 C ATOM 332 C ARG A 25 61.983 5.538 -1.953 1.00 0.00 C ATOM 333 O ARG A 25 61.567 5.924 -3.043 1.00 0.00 O ATOM 334 CB ARG A 25 64.504 5.411 -2.028 1.00 0.00 C ATOM 335 CG ARG A 25 64.484 5.449 -3.548 1.00 0.00 C ATOM 336 CD ARG A 25 64.502 6.878 -4.070 1.00 0.00 C ATOM 337 NE ARG A 25 65.747 7.189 -4.771 1.00 0.00 N ATOM 338 CZ ARG A 25 65.874 8.177 -5.656 1.00 0.00 C ATOM 339 NH1 ARG A 25 64.834 8.944 -5.964 1.00 0.00 N ATOM 340 NH2 ARG A 25 67.046 8.397 -6.236 1.00 0.00 N ATOM 0 H ARG A 25 64.226 5.434 0.389 1.00 0.00 H new ATOM 0 HA ARG A 25 63.308 7.145 -1.592 1.00 0.00 H new ATOM 0 HB2 ARG A 25 65.411 5.901 -1.675 1.00 0.00 H new ATOM 0 HB3 ARG A 25 64.554 4.372 -1.701 1.00 0.00 H new ATOM 0 HG2 ARG A 25 65.346 4.907 -3.938 1.00 0.00 H new ATOM 0 HG3 ARG A 25 63.594 4.938 -3.914 1.00 0.00 H new ATOM 0 HD2 ARG A 25 63.659 7.028 -4.744 1.00 0.00 H new ATOM 0 HD3 ARG A 25 64.372 7.570 -3.238 1.00 0.00 H new ATOM 0 HE ARG A 25 66.567 6.616 -4.571 1.00 0.00 H new ATOM 0 HH11 ARG A 25 63.930 8.779 -5.522 1.00 0.00 H new ATOM 0 HH12 ARG A 25 64.940 9.698 -6.642 1.00 0.00 H new ATOM 0 HH21 ARG A 25 67.848 7.811 -6.004 1.00 0.00 H new ATOM 0 HH22 ARG A 25 67.146 9.153 -6.914 1.00 0.00 H new ATOM 354 N TYR A 26 61.333 4.667 -1.200 1.00 0.00 N ATOM 355 CA TYR A 26 60.048 4.085 -1.582 1.00 0.00 C ATOM 356 C TYR A 26 59.145 4.070 -0.352 1.00 0.00 C ATOM 357 O TYR A 26 58.541 3.053 -0.028 1.00 0.00 O ATOM 358 CB TYR A 26 60.216 2.651 -2.103 1.00 0.00 C ATOM 359 CG TYR A 26 60.918 2.512 -3.441 1.00 0.00 C ATOM 360 CD1 TYR A 26 60.823 3.494 -4.417 1.00 0.00 C ATOM 361 CD2 TYR A 26 61.667 1.377 -3.727 1.00 0.00 C ATOM 362 CE1 TYR A 26 61.456 3.350 -5.639 1.00 0.00 C ATOM 363 CE2 TYR A 26 62.303 1.227 -4.941 1.00 0.00 C ATOM 364 CZ TYR A 26 62.196 2.214 -5.895 1.00 0.00 C ATOM 365 OH TYR A 26 62.828 2.066 -7.110 1.00 0.00 O ATOM 0 H TYR A 26 61.681 4.338 -0.299 1.00 0.00 H new ATOM 0 HA TYR A 26 59.612 4.684 -2.381 1.00 0.00 H new ATOM 0 HB2 TYR A 26 60.772 2.078 -1.361 1.00 0.00 H new ATOM 0 HB3 TYR A 26 59.229 2.196 -2.183 1.00 0.00 H new ATOM 0 HD1 TYR A 26 60.246 4.385 -4.220 1.00 0.00 H new ATOM 0 HD2 TYR A 26 61.753 0.598 -2.984 1.00 0.00 H new ATOM 0 HE1 TYR A 26 61.371 4.123 -6.389 1.00 0.00 H new ATOM 0 HE2 TYR A 26 62.883 0.339 -5.143 1.00 0.00 H new ATOM 0 HH TYR A 26 63.638 1.527 -6.994 1.00 0.00 H new ATOM 375 N GLY A 27 59.054 5.214 0.324 1.00 0.00 N ATOM 376 CA GLY A 27 58.237 5.325 1.528 1.00 0.00 C ATOM 377 C GLY A 27 56.936 4.545 1.460 1.00 0.00 C ATOM 378 O GLY A 27 56.101 4.777 0.586 1.00 0.00 O ATOM 0 H GLY A 27 59.535 6.074 0.059 1.00 0.00 H new ATOM 0 HA2 GLY A 27 58.816 4.974 2.382 1.00 0.00 H new ATOM 0 HA3 GLY A 27 58.011 6.376 1.707 1.00 0.00 H new ATOM 382 N ALA A 28 56.780 3.603 2.388 1.00 0.00 N ATOM 383 CA ALA A 28 55.592 2.752 2.457 1.00 0.00 C ATOM 384 C ALA A 28 55.626 1.653 1.401 1.00 0.00 C ATOM 385 O ALA A 28 54.943 0.638 1.524 1.00 0.00 O ATOM 386 CB ALA A 28 54.320 3.583 2.327 1.00 0.00 C ATOM 0 H ALA A 28 57.471 3.408 3.112 1.00 0.00 H new ATOM 0 HA ALA A 28 55.592 2.271 3.435 1.00 0.00 H new ATOM 0 HB1 ALA A 28 53.450 2.928 2.381 1.00 0.00 H new ATOM 0 HB2 ALA A 28 54.277 4.311 3.137 1.00 0.00 H new ATOM 0 HB3 ALA A 28 54.322 4.104 1.370 1.00 0.00 H new ATOM 392 N LYS A 29 56.425 1.865 0.369 1.00 0.00 N ATOM 393 CA LYS A 29 56.568 0.922 -0.707 1.00 0.00 C ATOM 394 C LYS A 29 58.005 0.432 -0.813 1.00 0.00 C ATOM 395 O LYS A 29 58.403 -0.113 -1.842 1.00 0.00 O ATOM 396 CB LYS A 29 56.178 1.585 -2.020 1.00 0.00 C ATOM 397 CG LYS A 29 55.429 0.656 -2.942 1.00 0.00 C ATOM 398 CD LYS A 29 54.057 1.206 -3.291 1.00 0.00 C ATOM 399 CE LYS A 29 53.151 1.261 -2.071 1.00 0.00 C ATOM 400 NZ LYS A 29 51.916 0.456 -2.264 1.00 0.00 N ATOM 0 H LYS A 29 56.993 2.705 0.261 1.00 0.00 H new ATOM 0 HA LYS A 29 55.918 0.071 -0.503 1.00 0.00 H new ATOM 0 HB2 LYS A 29 55.561 2.459 -1.812 1.00 0.00 H new ATOM 0 HB3 LYS A 29 57.077 1.942 -2.523 1.00 0.00 H new ATOM 0 HG2 LYS A 29 56.005 0.505 -3.855 1.00 0.00 H new ATOM 0 HG3 LYS A 29 55.321 -0.320 -2.468 1.00 0.00 H new ATOM 0 HD2 LYS A 29 54.161 2.205 -3.713 1.00 0.00 H new ATOM 0 HD3 LYS A 29 53.598 0.582 -4.058 1.00 0.00 H new ATOM 0 HE2 LYS A 29 53.692 0.893 -1.199 1.00 0.00 H new ATOM 0 HE3 LYS A 29 52.881 2.297 -1.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 51.324 0.518 -1.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 51.387 0.823 -3.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 52.172 -0.537 -2.436 1.00 0.00 H new ATOM 414 N CYS A 30 58.798 0.666 0.231 1.00 0.00 N ATOM 415 CA CYS A 30 60.203 0.291 0.192 1.00 0.00 C ATOM 416 C CYS A 30 60.470 -1.156 0.557 1.00 0.00 C ATOM 417 O CYS A 30 60.004 -1.666 1.577 1.00 0.00 O ATOM 418 CB CYS A 30 61.033 1.204 1.084 1.00 0.00 C ATOM 419 SG CYS A 30 60.515 1.259 2.835 1.00 0.00 S ATOM 0 H CYS A 30 58.495 1.107 1.100 1.00 0.00 H new ATOM 0 HA CYS A 30 60.501 0.409 -0.850 1.00 0.00 H new ATOM 0 HB2 CYS A 30 62.073 0.882 1.039 1.00 0.00 H new ATOM 0 HB3 CYS A 30 60.995 2.215 0.678 1.00 0.00 H new ATOM 424 N GLN A 31 61.254 -1.794 -0.301 1.00 0.00 N ATOM 425 CA GLN A 31 61.656 -3.173 -0.129 1.00 0.00 C ATOM 426 C GLN A 31 63.174 -3.298 -0.243 1.00 0.00 C ATOM 427 O GLN A 31 63.763 -4.285 0.195 1.00 0.00 O ATOM 428 CB GLN A 31 60.983 -4.053 -1.171 1.00 0.00 C ATOM 429 CG GLN A 31 59.978 -5.033 -0.596 1.00 0.00 C ATOM 430 CD GLN A 31 59.105 -5.651 -1.666 1.00 0.00 C ATOM 431 OE1 GLN A 31 58.233 -4.991 -2.230 1.00 0.00 O ATOM 432 NE2 GLN A 31 59.343 -6.921 -1.956 1.00 0.00 N ATOM 0 H GLN A 31 61.630 -1.359 -1.144 1.00 0.00 H new ATOM 0 HA GLN A 31 61.347 -3.503 0.863 1.00 0.00 H new ATOM 0 HB2 GLN A 31 60.479 -3.416 -1.898 1.00 0.00 H new ATOM 0 HB3 GLN A 31 61.749 -4.609 -1.711 1.00 0.00 H new ATOM 0 HG2 GLN A 31 60.507 -5.822 -0.061 1.00 0.00 H new ATOM 0 HG3 GLN A 31 59.349 -4.521 0.132 1.00 0.00 H new ATOM 0 HE21 GLN A 31 60.077 -7.428 -1.462 1.00 0.00 H new ATOM 0 HE22 GLN A 31 58.792 -7.392 -2.674 1.00 0.00 H new ATOM 441 N PHE A 32 63.804 -2.284 -0.833 1.00 0.00 N ATOM 442 CA PHE A 32 65.255 -2.291 -1.008 1.00 0.00 C ATOM 443 C PHE A 32 65.848 -0.893 -1.198 1.00 0.00 C ATOM 444 O PHE A 32 66.524 -0.373 -0.317 1.00 0.00 O ATOM 445 CB PHE A 32 65.647 -3.114 -2.228 1.00 0.00 C ATOM 446 CG PHE A 32 65.397 -4.585 -2.122 1.00 0.00 C ATOM 447 CD1 PHE A 32 64.177 -5.115 -2.488 1.00 0.00 C ATOM 448 CD2 PHE A 32 66.404 -5.438 -1.714 1.00 0.00 C ATOM 449 CE1 PHE A 32 63.960 -6.481 -2.447 1.00 0.00 C ATOM 450 CE2 PHE A 32 66.196 -6.804 -1.661 1.00 0.00 C ATOM 451 CZ PHE A 32 64.972 -7.326 -2.029 1.00 0.00 C ATOM 0 H PHE A 32 63.337 -1.453 -1.196 1.00 0.00 H new ATOM 0 HA PHE A 32 65.652 -2.722 -0.089 1.00 0.00 H new ATOM 0 HB2 PHE A 32 65.103 -2.732 -3.092 1.00 0.00 H new ATOM 0 HB3 PHE A 32 66.708 -2.957 -2.425 1.00 0.00 H new ATOM 0 HD1 PHE A 32 63.383 -4.457 -2.810 1.00 0.00 H new ATOM 0 HD2 PHE A 32 67.365 -5.033 -1.433 1.00 0.00 H new ATOM 0 HE1 PHE A 32 63.003 -6.886 -2.741 1.00 0.00 H new ATOM 0 HE2 PHE A 32 66.988 -7.460 -1.333 1.00 0.00 H new ATOM 0 HZ PHE A 32 64.805 -8.392 -1.991 1.00 0.00 H new ATOM 461 N ALA A 33 65.644 -0.324 -2.391 1.00 0.00 N ATOM 462 CA ALA A 33 66.200 0.983 -2.745 1.00 0.00 C ATOM 463 C ALA A 33 66.094 1.971 -1.596 1.00 0.00 C ATOM 464 O ALA A 33 65.019 2.480 -1.317 1.00 0.00 O ATOM 465 CB ALA A 33 65.512 1.542 -3.981 1.00 0.00 C ATOM 0 H ALA A 33 65.092 -0.755 -3.133 1.00 0.00 H new ATOM 0 HA ALA A 33 67.258 0.836 -2.963 1.00 0.00 H new ATOM 0 HB1 ALA A 33 65.940 2.514 -4.227 1.00 0.00 H new ATOM 0 HB2 ALA A 33 65.657 0.859 -4.818 1.00 0.00 H new ATOM 0 HB3 ALA A 33 64.446 1.654 -3.784 1.00 0.00 H new ATOM 471 N HIS A 34 67.223 2.234 -0.945 1.00 0.00 N ATOM 472 CA HIS A 34 67.281 3.160 0.188 1.00 0.00 C ATOM 473 C HIS A 34 68.764 3.526 0.484 1.00 0.00 C ATOM 474 O HIS A 34 69.515 3.826 -0.445 1.00 0.00 O ATOM 475 CB HIS A 34 66.625 2.489 1.403 1.00 0.00 C ATOM 476 CG HIS A 34 65.188 2.796 1.640 1.00 0.00 C ATOM 477 ND1 HIS A 34 64.236 3.116 0.702 1.00 0.00 N ATOM 478 CD2 HIS A 34 64.559 2.806 2.816 1.00 0.00 C ATOM 479 CE1 HIS A 34 63.079 3.304 1.359 1.00 0.00 C ATOM 480 NE2 HIS A 34 63.244 3.117 2.650 1.00 0.00 N ATOM 0 H HIS A 34 68.122 1.815 -1.184 1.00 0.00 H new ATOM 0 HA HIS A 34 66.744 4.081 -0.042 1.00 0.00 H new ATOM 0 HB2 HIS A 34 66.729 1.410 1.293 1.00 0.00 H new ATOM 0 HB3 HIS A 34 67.185 2.774 2.293 1.00 0.00 H new ATOM 0 HD1 HIS A 34 64.381 3.196 -0.305 1.00 0.00 H new ATOM 0 HD2 HIS A 34 65.027 2.597 3.767 1.00 0.00 H new ATOM 0 HE1 HIS A 34 62.143 3.572 0.891 1.00 0.00 H new ATOM 488 N GLY A 35 69.197 3.488 1.766 1.00 0.00 N ATOM 489 CA GLY A 35 70.567 3.794 2.116 1.00 0.00 C ATOM 490 C GLY A 35 71.522 2.737 1.614 1.00 0.00 C ATOM 491 O GLY A 35 71.605 2.479 0.414 1.00 0.00 O ATOM 0 H GLY A 35 68.604 3.247 2.560 1.00 0.00 H new ATOM 0 HA2 GLY A 35 70.842 4.762 1.696 1.00 0.00 H new ATOM 0 HA3 GLY A 35 70.655 3.879 3.199 1.00 0.00 H new ATOM 495 N LEU A 36 72.215 2.097 2.548 1.00 0.00 N ATOM 496 CA LEU A 36 73.141 1.035 2.227 1.00 0.00 C ATOM 497 C LEU A 36 72.360 -0.188 1.780 1.00 0.00 C ATOM 498 O LEU A 36 71.150 -0.117 1.578 1.00 0.00 O ATOM 499 CB LEU A 36 73.989 0.700 3.459 1.00 0.00 C ATOM 500 CG LEU A 36 75.455 0.358 3.174 1.00 0.00 C ATOM 501 CD1 LEU A 36 76.379 1.139 4.097 1.00 0.00 C ATOM 502 CD2 LEU A 36 75.694 -1.141 3.322 1.00 0.00 C ATOM 0 H LEU A 36 72.146 2.304 3.544 1.00 0.00 H new ATOM 0 HA LEU A 36 73.803 1.353 1.422 1.00 0.00 H new ATOM 0 HB2 LEU A 36 73.958 1.549 4.142 1.00 0.00 H new ATOM 0 HB3 LEU A 36 73.531 -0.143 3.976 1.00 0.00 H new ATOM 0 HG LEU A 36 75.678 0.643 2.146 1.00 0.00 H new ATOM 0 HD11 LEU A 36 77.415 0.881 3.878 1.00 0.00 H new ATOM 0 HD12 LEU A 36 76.230 2.208 3.942 1.00 0.00 H new ATOM 0 HD13 LEU A 36 76.154 0.888 5.134 1.00 0.00 H new ATOM 0 HD21 LEU A 36 76.741 -1.365 3.116 1.00 0.00 H new ATOM 0 HD22 LEU A 36 75.450 -1.450 4.339 1.00 0.00 H new ATOM 0 HD23 LEU A 36 75.062 -1.682 2.618 1.00 0.00 H new ATOM 514 N GLY A 37 73.049 -1.304 1.644 1.00 0.00 N ATOM 515 CA GLY A 37 72.409 -2.525 1.225 1.00 0.00 C ATOM 516 C GLY A 37 73.394 -3.538 0.686 1.00 0.00 C ATOM 517 O GLY A 37 73.858 -4.415 1.417 1.00 0.00 O ATOM 0 H GLY A 37 74.051 -1.386 1.818 1.00 0.00 H new ATOM 0 HA2 GLY A 37 71.872 -2.958 2.069 1.00 0.00 H new ATOM 0 HA3 GLY A 37 71.668 -2.299 0.458 1.00 0.00 H new ATOM 521 N GLU A 38 73.721 -3.411 -0.598 1.00 0.00 N ATOM 522 CA GLU A 38 74.669 -4.309 -1.251 1.00 0.00 C ATOM 523 C GLU A 38 74.502 -5.774 -0.802 1.00 0.00 C ATOM 524 O GLU A 38 75.460 -6.548 -0.847 1.00 0.00 O ATOM 525 CB GLU A 38 76.092 -3.821 -0.963 1.00 0.00 C ATOM 526 CG GLU A 38 76.392 -2.450 -1.558 1.00 0.00 C ATOM 527 CD GLU A 38 77.823 -2.323 -2.037 1.00 0.00 C ATOM 528 OE1 GLU A 38 78.741 -2.599 -1.237 1.00 0.00 O ATOM 529 OE2 GLU A 38 78.027 -1.942 -3.210 1.00 0.00 O ATOM 0 H GLU A 38 73.340 -2.689 -1.210 1.00 0.00 H new ATOM 0 HA GLU A 38 74.471 -4.290 -2.323 1.00 0.00 H new ATOM 0 HB2 GLU A 38 76.244 -3.782 0.116 1.00 0.00 H new ATOM 0 HB3 GLU A 38 76.804 -4.545 -1.359 1.00 0.00 H new ATOM 0 HG2 GLU A 38 75.716 -2.264 -2.392 1.00 0.00 H new ATOM 0 HG3 GLU A 38 76.194 -1.682 -0.810 1.00 0.00 H new ATOM 536 N LEU A 39 73.285 -6.158 -0.378 1.00 0.00 N ATOM 537 CA LEU A 39 73.025 -7.536 0.073 1.00 0.00 C ATOM 538 C LEU A 39 73.706 -8.564 -0.824 1.00 0.00 C ATOM 539 O LEU A 39 74.197 -9.588 -0.355 1.00 0.00 O ATOM 540 CB LEU A 39 71.520 -7.837 0.110 1.00 0.00 C ATOM 541 CG LEU A 39 70.664 -6.873 0.933 1.00 0.00 C ATOM 542 CD1 LEU A 39 69.406 -6.493 0.163 1.00 0.00 C ATOM 543 CD2 LEU A 39 70.291 -7.490 2.274 1.00 0.00 C ATOM 0 H LEU A 39 72.474 -5.541 -0.338 1.00 0.00 H new ATOM 0 HA LEU A 39 73.438 -7.611 1.079 1.00 0.00 H new ATOM 0 HB2 LEU A 39 71.145 -7.841 -0.914 1.00 0.00 H new ATOM 0 HB3 LEU A 39 71.380 -8.843 0.505 1.00 0.00 H new ATOM 0 HG LEU A 39 71.250 -5.973 1.120 1.00 0.00 H new ATOM 0 HD11 LEU A 39 68.807 -5.807 0.761 1.00 0.00 H new ATOM 0 HD12 LEU A 39 69.685 -6.010 -0.773 1.00 0.00 H new ATOM 0 HD13 LEU A 39 68.825 -7.390 -0.050 1.00 0.00 H new ATOM 0 HD21 LEU A 39 69.682 -6.786 2.842 1.00 0.00 H new ATOM 0 HD22 LEU A 39 69.726 -8.407 2.108 1.00 0.00 H new ATOM 0 HD23 LEU A 39 71.198 -7.719 2.834 1.00 0.00 H new ATOM 555 N ARG A 40 73.718 -8.273 -2.110 1.00 0.00 N ATOM 556 CA ARG A 40 74.315 -9.156 -3.113 1.00 0.00 C ATOM 557 C ARG A 40 75.560 -8.535 -3.741 1.00 0.00 C ATOM 558 O ARG A 40 75.804 -8.696 -4.935 1.00 0.00 O ATOM 559 CB ARG A 40 73.283 -9.485 -4.197 1.00 0.00 C ATOM 560 CG ARG A 40 73.023 -8.342 -5.160 1.00 0.00 C ATOM 561 CD ARG A 40 73.467 -8.695 -6.567 1.00 0.00 C ATOM 562 NE ARG A 40 73.738 -7.509 -7.378 1.00 0.00 N ATOM 563 CZ ARG A 40 72.789 -6.751 -7.928 1.00 0.00 C ATOM 564 NH1 ARG A 40 71.508 -7.046 -7.750 1.00 0.00 N ATOM 565 NH2 ARG A 40 73.123 -5.695 -8.657 1.00 0.00 N ATOM 0 H ARG A 40 73.316 -7.419 -2.497 1.00 0.00 H new ATOM 0 HA ARG A 40 74.622 -10.074 -2.612 1.00 0.00 H new ATOM 0 HB2 ARG A 40 73.626 -10.352 -4.761 1.00 0.00 H new ATOM 0 HB3 ARG A 40 72.345 -9.766 -3.719 1.00 0.00 H new ATOM 0 HG2 ARG A 40 71.960 -8.100 -5.162 1.00 0.00 H new ATOM 0 HG3 ARG A 40 73.552 -7.451 -4.822 1.00 0.00 H new ATOM 0 HD2 ARG A 40 74.364 -9.312 -6.518 1.00 0.00 H new ATOM 0 HD3 ARG A 40 72.695 -9.294 -7.050 1.00 0.00 H new ATOM 0 HE ARG A 40 74.711 -7.246 -7.532 1.00 0.00 H new ATOM 0 HH11 ARG A 40 71.244 -7.857 -7.190 1.00 0.00 H new ATOM 0 HH12 ARG A 40 70.787 -6.462 -8.173 1.00 0.00 H new ATOM 0 HH21 ARG A 40 74.106 -5.462 -8.797 1.00 0.00 H new ATOM 0 HH22 ARG A 40 72.397 -5.115 -9.078 1.00 0.00 H new ATOM 579 N GLN A 41 76.350 -7.839 -2.926 1.00 0.00 N ATOM 580 CA GLN A 41 77.567 -7.212 -3.404 1.00 0.00 C ATOM 581 C GLN A 41 78.651 -7.210 -2.327 1.00 0.00 C ATOM 582 O GLN A 41 79.757 -7.707 -2.549 1.00 0.00 O ATOM 583 CB GLN A 41 77.293 -5.781 -3.868 1.00 0.00 C ATOM 584 CG GLN A 41 76.283 -5.680 -5.001 1.00 0.00 C ATOM 585 CD GLN A 41 76.815 -4.905 -6.189 1.00 0.00 C ATOM 586 OE1 GLN A 41 77.955 -5.097 -6.609 1.00 0.00 O ATOM 587 NE2 GLN A 41 75.992 -4.018 -6.733 1.00 0.00 N ATOM 0 H GLN A 41 76.164 -7.699 -1.933 1.00 0.00 H new ATOM 0 HA GLN A 41 77.925 -7.797 -4.251 1.00 0.00 H new ATOM 0 HB2 GLN A 41 76.932 -5.198 -3.021 1.00 0.00 H new ATOM 0 HB3 GLN A 41 78.231 -5.329 -4.190 1.00 0.00 H new ATOM 0 HG2 GLN A 41 76.002 -6.683 -5.323 1.00 0.00 H new ATOM 0 HG3 GLN A 41 75.377 -5.198 -4.633 1.00 0.00 H new ATOM 0 HE21 GLN A 41 75.054 -3.892 -6.352 1.00 0.00 H new ATOM 0 HE22 GLN A 41 76.297 -3.463 -7.532 1.00 0.00 H new ATOM 596 N ALA A 42 78.332 -6.640 -1.169 1.00 0.00 N ATOM 597 CA ALA A 42 79.276 -6.562 -0.061 1.00 0.00 C ATOM 598 C ALA A 42 80.525 -5.779 -0.450 1.00 0.00 C ATOM 599 O ALA A 42 81.128 -6.027 -1.494 1.00 0.00 O ATOM 600 CB ALA A 42 79.654 -7.954 0.422 1.00 0.00 C ATOM 0 H ALA A 42 77.422 -6.223 -0.974 1.00 0.00 H new ATOM 0 HA ALA A 42 78.785 -6.030 0.754 1.00 0.00 H new ATOM 0 HB1 ALA A 42 80.359 -7.873 1.249 1.00 0.00 H new ATOM 0 HB2 ALA A 42 78.759 -8.478 0.758 1.00 0.00 H new ATOM 0 HB3 ALA A 42 80.115 -8.510 -0.395 1.00 0.00 H new ATOM 606 N ASN A 43 80.909 -4.834 0.400 1.00 0.00 N ATOM 607 CA ASN A 43 82.089 -4.014 0.153 1.00 0.00 C ATOM 608 C ASN A 43 82.590 -3.391 1.450 1.00 0.00 C ATOM 609 O ASN A 43 83.460 -4.005 2.101 1.00 0.00 O ATOM 610 CB ASN A 43 81.781 -2.921 -0.875 1.00 0.00 C ATOM 611 CG ASN A 43 82.770 -2.904 -2.021 1.00 0.00 C ATOM 612 OD1 ASN A 43 82.417 -3.184 -3.167 1.00 0.00 O ATOM 613 ND2 ASN A 43 84.021 -2.573 -1.720 1.00 0.00 N ATOM 0 H ASN A 43 80.419 -4.616 1.268 1.00 0.00 H new ATOM 0 HA ASN A 43 82.872 -4.657 -0.249 1.00 0.00 H new ATOM 0 HB2 ASN A 43 80.776 -3.071 -1.269 1.00 0.00 H new ATOM 0 HB3 ASN A 43 81.787 -1.950 -0.380 1.00 0.00 H new ATOM 0 HD21 ASN A 43 84.731 -2.544 -2.452 1.00 0.00 H new ATOM 0 HD22 ASN A 43 84.271 -2.348 -0.757 1.00 0.00 H new TER 620 ASN A 43 HETATM 621 ZN ZN A 78 61.848 2.710 3.999 1.00 0.00 ZN