USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 306 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 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 11 LYS NZ :NH3+ -145:sc= -0.422 (180deg=-1.23) USER MOD Set 1.2: A 23 THR OG1 : rot 180:sc=-0.00343 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 49:sc= 0.91 USER MOD Single : A 5 SER OG : rot 180:sc=-0.00548 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -4.81 K(o=-4.8,f=-5.9!) USER MOD Single : A 14 GLN : amide:sc= -0.157 K(o=-0.16,f=-1.8!) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.271) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -1.22 X(o=-1.2,f=-1.6) USER MOD Single : A 29 ASN : amide:sc= -0.549 K(o=-0.55,f=-2.9!) USER MOD Single : A 30 GLN : amide:sc= -0.511 X(o=-0.51,f=-0.57) USER MOD Single : A 32 GLN : amide:sc= -0.0571 K(o=-0.057,f=-1.4!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.180 -20.816 1.844 1.00 0.00 N ATOM 2 CA GLY A 1 5.078 -21.704 2.164 1.00 0.00 C ATOM 3 C GLY A 1 5.166 -22.251 3.575 1.00 0.00 C ATOM 4 O GLY A 1 4.996 -23.451 3.794 1.00 0.00 O ATOM 0 H1 GLY A 1 6.074 -20.469 0.869 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.178 -20.010 2.501 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.079 -21.332 1.932 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.137 -21.168 2.043 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.066 -22.533 1.456 1.00 0.00 H new ATOM 8 N SER A 2 5.433 -21.371 4.534 1.00 0.00 N ATOM 9 CA SER A 2 5.549 -21.774 5.931 1.00 0.00 C ATOM 10 C SER A 2 4.219 -21.600 6.659 1.00 0.00 C ATOM 11 O SER A 2 3.428 -20.717 6.327 1.00 0.00 O ATOM 12 CB SER A 2 6.637 -20.957 6.631 1.00 0.00 C ATOM 13 OG SER A 2 6.996 -21.542 7.870 1.00 0.00 O ATOM 0 H SER A 2 5.573 -20.374 4.370 1.00 0.00 H new ATOM 0 HA SER A 2 5.823 -22.829 5.958 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.515 -20.890 5.989 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.283 -19.939 6.795 1.00 0.00 H new ATOM 0 HG SER A 2 7.694 -21.002 8.297 1.00 0.00 H new ATOM 19 N SER A 3 3.980 -22.450 7.652 1.00 0.00 N ATOM 20 CA SER A 3 2.745 -22.394 8.426 1.00 0.00 C ATOM 21 C SER A 3 2.517 -20.993 8.984 1.00 0.00 C ATOM 22 O SER A 3 3.118 -20.606 9.985 1.00 0.00 O ATOM 23 CB SER A 3 2.788 -23.410 9.568 1.00 0.00 C ATOM 24 OG SER A 3 3.849 -23.127 10.464 1.00 0.00 O ATOM 0 H SER A 3 4.625 -23.186 7.940 1.00 0.00 H new ATOM 0 HA SER A 3 1.917 -22.640 7.761 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.840 -23.397 10.106 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.910 -24.414 9.161 1.00 0.00 H new ATOM 0 HG SER A 3 3.830 -22.177 10.703 1.00 0.00 H new ATOM 30 N GLY A 4 1.642 -20.236 8.328 1.00 0.00 N ATOM 31 CA GLY A 4 1.349 -18.886 8.773 1.00 0.00 C ATOM 32 C GLY A 4 -0.139 -18.628 8.900 1.00 0.00 C ATOM 33 O GLY A 4 -0.950 -19.308 8.272 1.00 0.00 O ATOM 0 H GLY A 4 1.131 -20.534 7.497 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.828 -18.712 9.736 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.780 -18.173 8.070 1.00 0.00 H new ATOM 37 N SER A 5 -0.500 -17.644 9.717 1.00 0.00 N ATOM 38 CA SER A 5 -1.901 -17.301 9.930 1.00 0.00 C ATOM 39 C SER A 5 -2.492 -16.635 8.691 1.00 0.00 C ATOM 40 O SER A 5 -3.603 -16.956 8.270 1.00 0.00 O ATOM 41 CB SER A 5 -2.044 -16.374 11.139 1.00 0.00 C ATOM 42 OG SER A 5 -1.295 -15.184 10.960 1.00 0.00 O ATOM 0 H SER A 5 0.159 -17.070 10.243 1.00 0.00 H new ATOM 0 HA SER A 5 -2.450 -18.223 10.122 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.095 -16.127 11.290 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.706 -16.889 12.038 1.00 0.00 H new ATOM 0 HG SER A 5 -1.404 -14.608 11.745 1.00 0.00 H new ATOM 48 N SER A 6 -1.739 -15.704 8.112 1.00 0.00 N ATOM 49 CA SER A 6 -2.188 -14.989 6.923 1.00 0.00 C ATOM 50 C SER A 6 -2.895 -15.933 5.956 1.00 0.00 C ATOM 51 O SER A 6 -2.469 -17.069 5.756 1.00 0.00 O ATOM 52 CB SER A 6 -1.002 -14.321 6.226 1.00 0.00 C ATOM 53 OG SER A 6 -0.195 -15.278 5.562 1.00 0.00 O ATOM 0 H SER A 6 -0.816 -15.428 8.447 1.00 0.00 H new ATOM 0 HA SER A 6 -2.896 -14.221 7.236 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.365 -13.586 5.508 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.403 -13.781 6.959 1.00 0.00 H new ATOM 0 HG SER A 6 0.555 -14.825 5.123 1.00 0.00 H new ATOM 59 N GLY A 7 -3.981 -15.453 5.357 1.00 0.00 N ATOM 60 CA GLY A 7 -4.732 -16.265 4.418 1.00 0.00 C ATOM 61 C GLY A 7 -4.694 -15.707 3.009 1.00 0.00 C ATOM 62 O GLY A 7 -3.666 -15.198 2.563 1.00 0.00 O ATOM 0 H GLY A 7 -4.354 -14.515 5.506 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.329 -17.278 4.415 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.768 -16.335 4.750 1.00 0.00 H new ATOM 66 N SER A 8 -5.818 -15.803 2.306 1.00 0.00 N ATOM 67 CA SER A 8 -5.908 -15.308 0.937 1.00 0.00 C ATOM 68 C SER A 8 -7.109 -14.381 0.773 1.00 0.00 C ATOM 69 O SER A 8 -8.252 -14.834 0.710 1.00 0.00 O ATOM 70 CB SER A 8 -6.014 -16.477 -0.044 1.00 0.00 C ATOM 71 OG SER A 8 -6.149 -16.014 -1.376 1.00 0.00 O ATOM 0 H SER A 8 -6.679 -16.219 2.662 1.00 0.00 H new ATOM 0 HA SER A 8 -5.002 -14.742 0.720 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.127 -17.106 0.038 1.00 0.00 H new ATOM 0 HB3 SER A 8 -6.871 -17.098 0.217 1.00 0.00 H new ATOM 0 HG SER A 8 -6.213 -16.780 -1.984 1.00 0.00 H new ATOM 77 N SER A 9 -6.840 -13.082 0.704 1.00 0.00 N ATOM 78 CA SER A 9 -7.897 -12.089 0.551 1.00 0.00 C ATOM 79 C SER A 9 -7.394 -10.874 -0.223 1.00 0.00 C ATOM 80 O SER A 9 -6.195 -10.729 -0.464 1.00 0.00 O ATOM 81 CB SER A 9 -8.420 -11.655 1.921 1.00 0.00 C ATOM 82 OG SER A 9 -7.546 -10.718 2.527 1.00 0.00 O ATOM 0 H SER A 9 -5.899 -12.692 0.752 1.00 0.00 H new ATOM 0 HA SER A 9 -8.711 -12.545 -0.013 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.411 -11.215 1.813 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.527 -12.527 2.566 1.00 0.00 H new ATOM 0 HG SER A 9 -7.903 -10.455 3.401 1.00 0.00 H new ATOM 88 N THR A 10 -8.320 -10.002 -0.609 1.00 0.00 N ATOM 89 CA THR A 10 -7.972 -8.800 -1.357 1.00 0.00 C ATOM 90 C THR A 10 -8.581 -7.558 -0.715 1.00 0.00 C ATOM 91 O THR A 10 -9.617 -7.633 -0.054 1.00 0.00 O ATOM 92 CB THR A 10 -8.444 -8.892 -2.820 1.00 0.00 C ATOM 93 OG1 THR A 10 -8.001 -7.743 -3.551 1.00 0.00 O ATOM 94 CG2 THR A 10 -9.960 -8.992 -2.894 1.00 0.00 C ATOM 0 H THR A 10 -9.316 -10.105 -0.416 1.00 0.00 H new ATOM 0 HA THR A 10 -6.885 -8.720 -1.339 1.00 0.00 H new ATOM 0 HB THR A 10 -8.014 -9.791 -3.261 1.00 0.00 H new ATOM 0 HG1 THR A 10 -8.304 -7.810 -4.481 1.00 0.00 H new ATOM 0 HG21 THR A 10 -10.270 -9.056 -3.937 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.292 -9.883 -2.361 1.00 0.00 H new ATOM 0 HG23 THR A 10 -10.406 -8.109 -2.437 1.00 0.00 H new ATOM 102 N LYS A 11 -7.932 -6.416 -0.914 1.00 0.00 N ATOM 103 CA LYS A 11 -8.410 -5.156 -0.357 1.00 0.00 C ATOM 104 C LYS A 11 -8.917 -4.232 -1.459 1.00 0.00 C ATOM 105 O LYS A 11 -8.476 -4.317 -2.605 1.00 0.00 O ATOM 106 CB LYS A 11 -7.293 -4.466 0.429 1.00 0.00 C ATOM 107 CG LYS A 11 -7.795 -3.643 1.603 1.00 0.00 C ATOM 108 CD LYS A 11 -7.752 -4.435 2.899 1.00 0.00 C ATOM 109 CE LYS A 11 -9.080 -5.122 3.177 1.00 0.00 C ATOM 110 NZ LYS A 11 -10.102 -4.166 3.687 1.00 0.00 N ATOM 0 H LYS A 11 -7.073 -6.337 -1.458 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.238 -5.376 0.317 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.598 -5.221 0.796 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.732 -3.818 -0.245 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.187 -2.744 1.705 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.817 -3.316 1.409 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.960 -5.181 2.844 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.506 -3.769 3.726 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.445 -5.591 2.263 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.931 -5.918 3.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.710 -4.646 4.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.627 -3.360 4.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.683 -3.824 2.895 1.00 0.00 H new ATOM 124 N SER A 12 -9.844 -3.348 -1.104 1.00 0.00 N ATOM 125 CA SER A 12 -10.412 -2.408 -2.064 1.00 0.00 C ATOM 126 C SER A 12 -9.386 -1.352 -2.462 1.00 0.00 C ATOM 127 O SER A 12 -9.093 -1.169 -3.644 1.00 0.00 O ATOM 128 CB SER A 12 -11.653 -1.734 -1.476 1.00 0.00 C ATOM 129 OG SER A 12 -12.539 -2.691 -0.921 1.00 0.00 O ATOM 0 H SER A 12 -10.218 -3.263 -0.159 1.00 0.00 H new ATOM 0 HA SER A 12 -10.698 -2.966 -2.956 1.00 0.00 H new ATOM 0 HB2 SER A 12 -11.354 -1.022 -0.707 1.00 0.00 H new ATOM 0 HB3 SER A 12 -12.165 -1.167 -2.253 1.00 0.00 H new ATOM 0 HG SER A 12 -13.323 -2.235 -0.550 1.00 0.00 H new ATOM 135 N HIS A 13 -8.843 -0.658 -1.467 1.00 0.00 N ATOM 136 CA HIS A 13 -7.848 0.380 -1.712 1.00 0.00 C ATOM 137 C HIS A 13 -6.471 -0.059 -1.223 1.00 0.00 C ATOM 138 O HIS A 13 -6.223 -0.126 -0.020 1.00 0.00 O ATOM 139 CB HIS A 13 -8.257 1.681 -1.020 1.00 0.00 C ATOM 140 CG HIS A 13 -9.694 2.045 -1.229 1.00 0.00 C ATOM 141 ND1 HIS A 13 -10.180 2.538 -2.422 1.00 0.00 N ATOM 142 CD2 HIS A 13 -10.755 1.984 -0.390 1.00 0.00 C ATOM 143 CE1 HIS A 13 -11.476 2.766 -2.307 1.00 0.00 C ATOM 144 NE2 HIS A 13 -11.850 2.437 -1.083 1.00 0.00 N ATOM 0 H HIS A 13 -9.075 -0.796 -0.483 1.00 0.00 H new ATOM 0 HA HIS A 13 -7.794 0.550 -2.787 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -8.066 1.590 0.049 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -7.628 2.492 -1.388 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -10.742 1.642 0.634 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -12.120 3.155 -3.082 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -12.798 2.508 -0.713 1.00 0.00 H new ATOM 152 N GLN A 14 -5.582 -0.358 -2.165 1.00 0.00 N ATOM 153 CA GLN A 14 -4.232 -0.793 -1.829 1.00 0.00 C ATOM 154 C GLN A 14 -3.211 0.288 -2.168 1.00 0.00 C ATOM 155 O GLN A 14 -3.324 0.963 -3.192 1.00 0.00 O ATOM 156 CB GLN A 14 -3.889 -2.085 -2.572 1.00 0.00 C ATOM 157 CG GLN A 14 -2.462 -2.556 -2.347 1.00 0.00 C ATOM 158 CD GLN A 14 -2.298 -4.048 -2.564 1.00 0.00 C ATOM 159 OE1 GLN A 14 -3.272 -4.762 -2.804 1.00 0.00 O ATOM 160 NE2 GLN A 14 -1.062 -4.527 -2.482 1.00 0.00 N ATOM 0 H GLN A 14 -5.772 -0.307 -3.166 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.195 -0.979 -0.756 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.576 -2.870 -2.255 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -4.049 -1.934 -3.640 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.796 -2.019 -3.022 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.157 -2.305 -1.331 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.284 -3.899 -2.281 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.891 -5.523 -2.620 1.00 0.00 H new ATOM 169 N CYS A 15 -2.216 0.449 -1.302 1.00 0.00 N ATOM 170 CA CYS A 15 -1.176 1.449 -1.509 1.00 0.00 C ATOM 171 C CYS A 15 -0.228 1.025 -2.627 1.00 0.00 C ATOM 172 O CYS A 15 -0.197 -0.142 -3.021 1.00 0.00 O ATOM 173 CB CYS A 15 -0.389 1.671 -0.216 1.00 0.00 C ATOM 174 SG CYS A 15 0.816 3.035 -0.303 1.00 0.00 S ATOM 0 H CYS A 15 -2.108 -0.101 -0.450 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.657 2.383 -1.799 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.091 1.871 0.594 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.137 0.751 0.039 1.00 0.00 H new ATOM 179 N HIS A 16 0.543 1.981 -3.136 1.00 0.00 N ATOM 180 CA HIS A 16 1.493 1.707 -4.209 1.00 0.00 C ATOM 181 C HIS A 16 2.928 1.803 -3.702 1.00 0.00 C ATOM 182 O HIS A 16 3.829 1.155 -4.234 1.00 0.00 O ATOM 183 CB HIS A 16 1.282 2.683 -5.366 1.00 0.00 C ATOM 184 CG HIS A 16 2.285 2.531 -6.468 1.00 0.00 C ATOM 185 ND1 HIS A 16 2.169 1.588 -7.467 1.00 0.00 N ATOM 186 CD2 HIS A 16 3.427 3.211 -6.726 1.00 0.00 C ATOM 187 CE1 HIS A 16 3.197 1.693 -8.290 1.00 0.00 C ATOM 188 NE2 HIS A 16 3.975 2.671 -7.863 1.00 0.00 N ATOM 0 H HIS A 16 0.529 2.952 -2.823 1.00 0.00 H new ATOM 0 HA HIS A 16 1.320 0.691 -4.564 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.282 2.539 -5.774 1.00 0.00 H new ATOM 0 HB3 HIS A 16 1.327 3.703 -4.983 1.00 0.00 H new ATOM 0 HD2 HIS A 16 3.832 4.027 -6.145 1.00 0.00 H new ATOM 0 HE1 HIS A 16 3.372 1.083 -9.164 1.00 0.00 H new ATOM 0 HE2 HIS A 16 4.842 2.976 -8.306 1.00 0.00 H new ATOM 196 N GLU A 17 3.133 2.616 -2.670 1.00 0.00 N ATOM 197 CA GLU A 17 4.460 2.798 -2.093 1.00 0.00 C ATOM 198 C GLU A 17 4.931 1.522 -1.400 1.00 0.00 C ATOM 199 O GLU A 17 6.080 1.106 -1.556 1.00 0.00 O ATOM 200 CB GLU A 17 4.453 3.959 -1.097 1.00 0.00 C ATOM 201 CG GLU A 17 3.775 5.212 -1.628 1.00 0.00 C ATOM 202 CD GLU A 17 4.453 5.761 -2.868 1.00 0.00 C ATOM 203 OE1 GLU A 17 5.551 6.341 -2.735 1.00 0.00 O ATOM 204 OE2 GLU A 17 3.886 5.612 -3.970 1.00 0.00 O ATOM 0 H GLU A 17 2.398 3.159 -2.217 1.00 0.00 H new ATOM 0 HA GLU A 17 5.152 3.028 -2.903 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.948 3.641 -0.185 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.481 4.200 -0.825 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.733 4.988 -1.857 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.773 5.976 -0.851 1.00 0.00 H new ATOM 211 N CYS A 18 4.036 0.907 -0.634 1.00 0.00 N ATOM 212 CA CYS A 18 4.359 -0.320 0.084 1.00 0.00 C ATOM 213 C CYS A 18 3.451 -1.464 -0.359 1.00 0.00 C ATOM 214 O CYS A 18 3.902 -2.595 -0.536 1.00 0.00 O ATOM 215 CB CYS A 18 4.224 -0.103 1.592 1.00 0.00 C ATOM 216 SG CYS A 18 2.570 0.447 2.120 1.00 0.00 S ATOM 0 H CYS A 18 3.081 1.238 -0.495 1.00 0.00 H new ATOM 0 HA CYS A 18 5.390 -0.587 -0.148 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.466 -1.034 2.105 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.959 0.637 1.909 1.00 0.00 H new ATOM 221 N GLY A 19 2.169 -1.160 -0.537 1.00 0.00 N ATOM 222 CA GLY A 19 1.218 -2.173 -0.958 1.00 0.00 C ATOM 223 C GLY A 19 0.332 -2.644 0.178 1.00 0.00 C ATOM 224 O GLY A 19 -0.075 -3.805 0.216 1.00 0.00 O ATOM 0 H GLY A 19 1.772 -0.231 -0.397 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.596 -1.772 -1.758 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.758 -3.025 -1.371 1.00 0.00 H new ATOM 228 N ARG A 20 0.034 -1.742 1.107 1.00 0.00 N ATOM 229 CA ARG A 20 -0.807 -2.072 2.251 1.00 0.00 C ATOM 230 C ARG A 20 -2.277 -2.132 1.846 1.00 0.00 C ATOM 231 O ARG A 20 -2.642 -1.747 0.736 1.00 0.00 O ATOM 232 CB ARG A 20 -0.616 -1.043 3.367 1.00 0.00 C ATOM 233 CG ARG A 20 0.476 -1.414 4.357 1.00 0.00 C ATOM 234 CD ARG A 20 0.240 -0.769 5.714 1.00 0.00 C ATOM 235 NE ARG A 20 -0.555 -1.622 6.594 1.00 0.00 N ATOM 236 CZ ARG A 20 -0.033 -2.561 7.375 1.00 0.00 C ATOM 237 NH1 ARG A 20 1.277 -2.766 7.387 1.00 0.00 N ATOM 238 NH2 ARG A 20 -0.822 -3.296 8.148 1.00 0.00 N ATOM 0 H ARG A 20 0.363 -0.777 1.090 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.508 -3.054 2.617 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.378 -0.077 2.922 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.557 -0.924 3.904 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.514 -2.498 4.470 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.444 -1.100 3.967 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.199 -0.555 6.186 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.268 0.186 5.578 1.00 0.00 H new ATOM 0 HE ARG A 20 -1.566 -1.489 6.610 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.887 -2.202 6.795 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.675 -3.488 7.988 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.830 -3.140 8.143 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -0.421 -4.017 8.748 1.00 0.00 H new ATOM 252 N GLY A 21 -3.117 -2.618 2.756 1.00 0.00 N ATOM 253 CA GLY A 21 -4.537 -2.720 2.474 1.00 0.00 C ATOM 254 C GLY A 21 -5.384 -1.981 3.491 1.00 0.00 C ATOM 255 O GLY A 21 -5.208 -2.150 4.697 1.00 0.00 O ATOM 0 H GLY A 21 -2.839 -2.942 3.682 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.737 -2.320 1.480 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.827 -3.771 2.459 1.00 0.00 H new ATOM 259 N PHE A 22 -6.306 -1.157 3.004 1.00 0.00 N ATOM 260 CA PHE A 22 -7.182 -0.387 3.879 1.00 0.00 C ATOM 261 C PHE A 22 -8.636 -0.501 3.431 1.00 0.00 C ATOM 262 O PHE A 22 -8.962 -0.254 2.269 1.00 0.00 O ATOM 263 CB PHE A 22 -6.757 1.083 3.896 1.00 0.00 C ATOM 264 CG PHE A 22 -5.324 1.287 4.298 1.00 0.00 C ATOM 265 CD1 PHE A 22 -4.316 1.280 3.348 1.00 0.00 C ATOM 266 CD2 PHE A 22 -4.985 1.487 5.627 1.00 0.00 C ATOM 267 CE1 PHE A 22 -2.997 1.468 3.715 1.00 0.00 C ATOM 268 CE2 PHE A 22 -3.668 1.675 6.000 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.673 1.667 5.043 1.00 0.00 C ATOM 0 H PHE A 22 -6.466 -1.005 2.008 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.097 -0.795 4.886 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.912 1.510 2.905 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.401 1.631 4.584 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.564 1.126 2.308 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.759 1.496 6.380 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.220 1.459 2.964 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.417 1.828 7.039 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.643 1.816 5.332 1.00 0.00 H new ATOM 279 N THR A 23 -9.508 -0.879 4.361 1.00 0.00 N ATOM 280 CA THR A 23 -10.927 -1.029 4.063 1.00 0.00 C ATOM 281 C THR A 23 -11.503 0.253 3.471 1.00 0.00 C ATOM 282 O THR A 23 -12.045 0.249 2.365 1.00 0.00 O ATOM 283 CB THR A 23 -11.729 -1.404 5.323 1.00 0.00 C ATOM 284 OG1 THR A 23 -11.189 -2.593 5.911 1.00 0.00 O ATOM 285 CG2 THR A 23 -13.196 -1.622 4.985 1.00 0.00 C ATOM 0 H THR A 23 -9.256 -1.087 5.327 1.00 0.00 H new ATOM 0 HA THR A 23 -11.013 -1.834 3.333 1.00 0.00 H new ATOM 0 HB THR A 23 -11.654 -0.581 6.033 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.703 -2.824 6.713 1.00 0.00 H new ATOM 0 HG21 THR A 23 -13.743 -1.886 5.890 1.00 0.00 H new ATOM 0 HG22 THR A 23 -13.612 -0.707 4.564 1.00 0.00 H new ATOM 0 HG23 THR A 23 -13.286 -2.430 4.259 1.00 0.00 H new ATOM 293 N LEU A 24 -11.381 1.348 4.213 1.00 0.00 N ATOM 294 CA LEU A 24 -11.889 2.639 3.761 1.00 0.00 C ATOM 295 C LEU A 24 -10.851 3.366 2.913 1.00 0.00 C ATOM 296 O LEU A 24 -9.647 3.225 3.130 1.00 0.00 O ATOM 297 CB LEU A 24 -12.282 3.503 4.960 1.00 0.00 C ATOM 298 CG LEU A 24 -13.588 3.126 5.660 1.00 0.00 C ATOM 299 CD1 LEU A 24 -13.769 3.943 6.930 1.00 0.00 C ATOM 300 CD2 LEU A 24 -14.771 3.324 4.723 1.00 0.00 C ATOM 0 H LEU A 24 -10.935 1.368 5.130 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.771 2.460 3.146 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.476 3.461 5.692 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -12.357 4.538 4.627 1.00 0.00 H new ATOM 0 HG LEU A 24 -13.539 2.072 5.935 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -14.704 3.661 7.414 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.937 3.751 7.608 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.796 5.004 6.680 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -15.692 3.051 5.237 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -14.822 4.369 4.417 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -14.647 2.694 3.842 1.00 0.00 H new ATOM 312 N LYS A 25 -11.324 4.147 1.948 1.00 0.00 N ATOM 313 CA LYS A 25 -10.437 4.901 1.069 1.00 0.00 C ATOM 314 C LYS A 25 -9.630 5.925 1.860 1.00 0.00 C ATOM 315 O LYS A 25 -8.426 6.076 1.650 1.00 0.00 O ATOM 316 CB LYS A 25 -11.246 5.606 -0.022 1.00 0.00 C ATOM 317 CG LYS A 25 -10.388 6.363 -1.021 1.00 0.00 C ATOM 318 CD LYS A 25 -9.715 5.422 -2.005 1.00 0.00 C ATOM 319 CE LYS A 25 -8.638 6.134 -2.810 1.00 0.00 C ATOM 320 NZ LYS A 25 -7.660 5.176 -3.396 1.00 0.00 N ATOM 0 H LYS A 25 -12.317 4.275 1.754 1.00 0.00 H new ATOM 0 HA LYS A 25 -9.745 4.200 0.604 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -11.843 4.866 -0.555 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -11.943 6.301 0.446 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.006 7.078 -1.564 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.630 6.937 -0.489 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.273 4.584 -1.465 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.462 5.007 -2.682 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.104 6.712 -3.608 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.113 6.842 -2.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.789 5.683 -3.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.438 4.437 -2.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.069 4.739 -4.246 1.00 0.00 H new ATOM 334 N SER A 26 -10.299 6.625 2.770 1.00 0.00 N ATOM 335 CA SER A 26 -9.644 7.637 3.590 1.00 0.00 C ATOM 336 C SER A 26 -8.484 7.032 4.376 1.00 0.00 C ATOM 337 O SER A 26 -7.448 7.669 4.566 1.00 0.00 O ATOM 338 CB SER A 26 -10.649 8.274 4.552 1.00 0.00 C ATOM 339 OG SER A 26 -11.158 7.316 5.464 1.00 0.00 O ATOM 0 H SER A 26 -11.295 6.510 2.958 1.00 0.00 H new ATOM 0 HA SER A 26 -9.249 8.406 2.927 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.169 9.084 5.101 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.470 8.715 3.986 1.00 0.00 H new ATOM 0 HG SER A 26 -11.797 7.748 6.069 1.00 0.00 H new ATOM 345 N HIS A 27 -8.667 5.796 4.830 1.00 0.00 N ATOM 346 CA HIS A 27 -7.636 5.103 5.595 1.00 0.00 C ATOM 347 C HIS A 27 -6.314 5.083 4.832 1.00 0.00 C ATOM 348 O HIS A 27 -5.283 5.520 5.345 1.00 0.00 O ATOM 349 CB HIS A 27 -8.079 3.673 5.909 1.00 0.00 C ATOM 350 CG HIS A 27 -9.079 3.586 7.020 1.00 0.00 C ATOM 351 ND1 HIS A 27 -9.831 2.458 7.269 1.00 0.00 N ATOM 352 CD2 HIS A 27 -9.448 4.496 7.952 1.00 0.00 C ATOM 353 CE1 HIS A 27 -10.621 2.677 8.305 1.00 0.00 C ATOM 354 NE2 HIS A 27 -10.408 3.907 8.738 1.00 0.00 N ATOM 0 H HIS A 27 -9.518 5.254 4.682 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.487 5.643 6.530 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.507 3.228 5.010 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.203 3.080 6.172 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.060 5.498 8.058 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -11.321 1.971 8.726 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.880 4.348 9.528 1.00 0.00 H new ATOM 362 N LEU A 28 -6.352 4.573 3.606 1.00 0.00 N ATOM 363 CA LEU A 28 -5.157 4.495 2.773 1.00 0.00 C ATOM 364 C LEU A 28 -4.551 5.878 2.561 1.00 0.00 C ATOM 365 O LEU A 28 -3.355 6.080 2.766 1.00 0.00 O ATOM 366 CB LEU A 28 -5.494 3.861 1.422 1.00 0.00 C ATOM 367 CG LEU A 28 -4.437 4.010 0.328 1.00 0.00 C ATOM 368 CD1 LEU A 28 -3.167 3.265 0.709 1.00 0.00 C ATOM 369 CD2 LEU A 28 -4.973 3.508 -1.004 1.00 0.00 C ATOM 0 H LEU A 28 -7.197 4.207 3.167 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.425 3.872 3.287 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.679 2.798 1.578 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.426 4.297 1.061 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.196 5.068 0.224 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.426 3.382 -0.081 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.772 3.672 1.640 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.392 2.207 0.842 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.207 3.622 -1.771 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.243 2.456 -0.914 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.854 4.086 -1.283 1.00 0.00 H new ATOM 381 N ASN A 29 -5.385 6.828 2.151 1.00 0.00 N ATOM 382 CA ASN A 29 -4.930 8.193 1.913 1.00 0.00 C ATOM 383 C ASN A 29 -4.104 8.705 3.089 1.00 0.00 C ATOM 384 O ASN A 29 -2.966 9.140 2.917 1.00 0.00 O ATOM 385 CB ASN A 29 -6.127 9.117 1.676 1.00 0.00 C ATOM 386 CG ASN A 29 -5.711 10.480 1.158 1.00 0.00 C ATOM 387 OD1 ASN A 29 -4.604 10.948 1.426 1.00 0.00 O ATOM 388 ND2 ASN A 29 -6.600 11.126 0.411 1.00 0.00 N ATOM 0 H ASN A 29 -6.379 6.678 1.977 1.00 0.00 H new ATOM 0 HA ASN A 29 -4.299 8.189 1.024 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.806 8.652 0.962 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -6.679 9.238 2.608 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.377 12.047 0.035 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.506 10.700 0.214 1.00 0.00 H new ATOM 395 N GLN A 30 -4.685 8.647 4.283 1.00 0.00 N ATOM 396 CA GLN A 30 -4.002 9.105 5.487 1.00 0.00 C ATOM 397 C GLN A 30 -2.706 8.331 5.705 1.00 0.00 C ATOM 398 O GLN A 30 -1.717 8.881 6.189 1.00 0.00 O ATOM 399 CB GLN A 30 -4.914 8.950 6.706 1.00 0.00 C ATOM 400 CG GLN A 30 -5.770 10.175 6.985 1.00 0.00 C ATOM 401 CD GLN A 30 -7.090 10.146 6.242 1.00 0.00 C ATOM 402 OE1 GLN A 30 -7.138 10.351 5.029 1.00 0.00 O ATOM 403 NE2 GLN A 30 -8.173 9.891 6.968 1.00 0.00 N ATOM 0 H GLN A 30 -5.626 8.288 4.442 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.757 10.159 5.357 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.565 8.089 6.555 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -4.302 8.737 7.583 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.962 10.243 8.056 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.218 11.071 6.702 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.088 9.727 7.971 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -9.090 9.859 6.522 1.00 0.00 H new ATOM 412 N HIS A 31 -2.719 7.051 5.346 1.00 0.00 N ATOM 413 CA HIS A 31 -1.544 6.201 5.502 1.00 0.00 C ATOM 414 C HIS A 31 -0.391 6.704 4.638 1.00 0.00 C ATOM 415 O HIS A 31 0.730 6.866 5.119 1.00 0.00 O ATOM 416 CB HIS A 31 -1.881 4.756 5.132 1.00 0.00 C ATOM 417 CG HIS A 31 -0.715 3.989 4.590 1.00 0.00 C ATOM 418 ND1 HIS A 31 0.194 3.334 5.394 1.00 0.00 N ATOM 419 CD2 HIS A 31 -0.311 3.774 3.316 1.00 0.00 C ATOM 420 CE1 HIS A 31 1.106 2.749 4.638 1.00 0.00 C ATOM 421 NE2 HIS A 31 0.822 3.001 3.373 1.00 0.00 N ATOM 0 H HIS A 31 -3.530 6.580 4.945 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.235 6.238 6.547 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.264 4.244 6.015 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.681 4.756 4.392 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.167 3.306 6.413 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.791 4.142 2.421 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.941 2.164 4.994 1.00 0.00 H new ATOM 429 N GLN A 32 -0.676 6.949 3.363 1.00 0.00 N ATOM 430 CA GLN A 32 0.338 7.431 2.434 1.00 0.00 C ATOM 431 C GLN A 32 1.155 8.559 3.057 1.00 0.00 C ATOM 432 O GLN A 32 2.304 8.789 2.678 1.00 0.00 O ATOM 433 CB GLN A 32 -0.316 7.915 1.138 1.00 0.00 C ATOM 434 CG GLN A 32 -0.797 6.786 0.241 1.00 0.00 C ATOM 435 CD GLN A 32 -1.877 7.228 -0.725 1.00 0.00 C ATOM 436 OE1 GLN A 32 -2.242 8.403 -0.771 1.00 0.00 O ATOM 437 NE2 GLN A 32 -2.396 6.287 -1.505 1.00 0.00 N ATOM 0 H GLN A 32 -1.600 6.822 2.951 1.00 0.00 H new ATOM 0 HA GLN A 32 1.009 6.603 2.207 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.162 8.557 1.385 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.398 8.527 0.587 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.048 6.389 -0.322 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.178 5.973 0.859 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.064 5.325 -1.434 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.127 6.526 -2.175 1.00 0.00 H new ATOM 446 N ARG A 33 0.554 9.259 4.013 1.00 0.00 N ATOM 447 CA ARG A 33 1.225 10.364 4.687 1.00 0.00 C ATOM 448 C ARG A 33 2.608 9.943 5.176 1.00 0.00 C ATOM 449 O ARG A 33 3.458 10.786 5.465 1.00 0.00 O ATOM 450 CB ARG A 33 0.384 10.857 5.866 1.00 0.00 C ATOM 451 CG ARG A 33 -0.915 11.527 5.449 1.00 0.00 C ATOM 452 CD ARG A 33 -1.849 11.718 6.634 1.00 0.00 C ATOM 453 NE ARG A 33 -1.594 12.975 7.333 1.00 0.00 N ATOM 454 CZ ARG A 33 -1.911 13.184 8.606 1.00 0.00 C ATOM 455 NH1 ARG A 33 -2.490 12.226 9.316 1.00 0.00 N ATOM 456 NH2 ARG A 33 -1.647 14.355 9.173 1.00 0.00 N ATOM 0 H ARG A 33 -0.396 9.081 4.338 1.00 0.00 H new ATOM 0 HA ARG A 33 1.343 11.176 3.969 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.155 10.013 6.516 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.974 11.561 6.453 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.698 12.494 4.996 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.409 10.923 4.688 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.883 11.698 6.288 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.729 10.886 7.328 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.149 13.733 6.816 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.694 11.324 8.885 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.732 12.391 10.293 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.201 15.095 8.631 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.891 14.515 10.150 1.00 0.00 H new ATOM 470 N ILE A 34 2.825 8.635 5.267 1.00 0.00 N ATOM 471 CA ILE A 34 4.104 8.103 5.721 1.00 0.00 C ATOM 472 C ILE A 34 5.128 8.097 4.591 1.00 0.00 C ATOM 473 O ILE A 34 6.326 8.263 4.824 1.00 0.00 O ATOM 474 CB ILE A 34 3.955 6.673 6.271 1.00 0.00 C ATOM 475 CG1 ILE A 34 3.692 5.688 5.130 1.00 0.00 C ATOM 476 CG2 ILE A 34 2.833 6.614 7.297 1.00 0.00 C ATOM 477 CD1 ILE A 34 3.620 4.246 5.580 1.00 0.00 C ATOM 0 H ILE A 34 2.132 7.924 5.032 1.00 0.00 H new ATOM 0 HA ILE A 34 4.452 8.756 6.521 1.00 0.00 H new ATOM 0 HB ILE A 34 4.886 6.391 6.762 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.755 5.954 4.640 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.481 5.789 4.385 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.740 5.596 7.677 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.058 7.290 8.122 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.895 6.913 6.829 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.431 3.605 4.719 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.565 3.962 6.044 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.812 4.130 6.302 1.00 0.00 H new ATOM 489 N HIS A 35 4.649 7.907 3.366 1.00 0.00 N ATOM 490 CA HIS A 35 5.523 7.882 2.198 1.00 0.00 C ATOM 491 C HIS A 35 5.752 9.291 1.661 1.00 0.00 C ATOM 492 O HIS A 35 6.825 9.604 1.143 1.00 0.00 O ATOM 493 CB HIS A 35 4.923 6.998 1.105 1.00 0.00 C ATOM 494 CG HIS A 35 4.516 5.640 1.588 1.00 0.00 C ATOM 495 ND1 HIS A 35 5.409 4.728 2.110 1.00 0.00 N ATOM 496 CD2 HIS A 35 3.303 5.042 1.629 1.00 0.00 C ATOM 497 CE1 HIS A 35 4.763 3.627 2.449 1.00 0.00 C ATOM 498 NE2 HIS A 35 3.483 3.791 2.167 1.00 0.00 N ATOM 0 H HIS A 35 3.661 7.768 3.156 1.00 0.00 H new ATOM 0 HA HIS A 35 6.484 7.468 2.503 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.053 7.499 0.681 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.650 6.886 0.301 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.412 4.880 2.218 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.367 5.469 1.300 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.206 2.743 2.883 1.00 0.00 H new ATOM 506 N THR A 36 4.737 10.140 1.787 1.00 0.00 N ATOM 507 CA THR A 36 4.826 11.515 1.313 1.00 0.00 C ATOM 508 C THR A 36 5.253 12.457 2.433 1.00 0.00 C ATOM 509 O THR A 36 6.088 13.338 2.233 1.00 0.00 O ATOM 510 CB THR A 36 3.483 11.999 0.735 1.00 0.00 C ATOM 511 OG1 THR A 36 3.615 13.337 0.242 1.00 0.00 O ATOM 512 CG2 THR A 36 2.390 11.948 1.792 1.00 0.00 C ATOM 0 H THR A 36 3.843 9.899 2.214 1.00 0.00 H new ATOM 0 HA THR A 36 5.578 11.528 0.524 1.00 0.00 H new ATOM 0 HB THR A 36 3.205 11.336 -0.085 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.757 13.636 -0.125 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.451 12.294 1.361 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.272 10.923 2.144 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.663 12.590 2.629 1.00 0.00 H new ATOM 520 N GLY A 37 4.675 12.263 3.615 1.00 0.00 N ATOM 521 CA GLY A 37 5.009 13.103 4.750 1.00 0.00 C ATOM 522 C GLY A 37 5.047 14.575 4.392 1.00 0.00 C ATOM 523 O GLY A 37 4.657 14.962 3.291 1.00 0.00 O ATOM 0 H GLY A 37 3.982 11.539 3.806 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.278 12.944 5.543 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.979 12.804 5.146 1.00 0.00 H new ATOM 527 N GLU A 38 5.516 15.398 5.324 1.00 0.00 N ATOM 528 CA GLU A 38 5.600 16.837 5.100 1.00 0.00 C ATOM 529 C GLU A 38 6.985 17.229 4.595 1.00 0.00 C ATOM 530 O GLU A 38 7.873 17.566 5.379 1.00 0.00 O ATOM 531 CB GLU A 38 5.282 17.596 6.390 1.00 0.00 C ATOM 532 CG GLU A 38 4.943 19.060 6.168 1.00 0.00 C ATOM 533 CD GLU A 38 4.198 19.671 7.338 1.00 0.00 C ATOM 534 OE1 GLU A 38 4.404 19.209 8.480 1.00 0.00 O ATOM 535 OE2 GLU A 38 3.409 20.612 7.112 1.00 0.00 O ATOM 0 H GLU A 38 5.843 15.094 6.241 1.00 0.00 H new ATOM 0 HA GLU A 38 4.866 17.104 4.340 1.00 0.00 H new ATOM 0 HB2 GLU A 38 4.444 17.110 6.890 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.138 17.528 7.062 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.862 19.620 5.996 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.338 19.156 5.267 1.00 0.00 H new ATOM 542 N LYS A 39 7.164 17.182 3.279 1.00 0.00 N ATOM 543 CA LYS A 39 8.439 17.532 2.666 1.00 0.00 C ATOM 544 C LYS A 39 8.227 18.203 1.312 1.00 0.00 C ATOM 545 O LYS A 39 7.181 18.059 0.679 1.00 0.00 O ATOM 546 CB LYS A 39 9.308 16.284 2.498 1.00 0.00 C ATOM 547 CG LYS A 39 10.109 15.929 3.739 1.00 0.00 C ATOM 548 CD LYS A 39 10.672 14.520 3.655 1.00 0.00 C ATOM 549 CE LYS A 39 9.591 13.474 3.882 1.00 0.00 C ATOM 550 NZ LYS A 39 9.331 13.250 5.331 1.00 0.00 N ATOM 0 H LYS A 39 6.440 16.904 2.616 1.00 0.00 H new ATOM 0 HA LYS A 39 8.948 18.236 3.324 1.00 0.00 H new ATOM 0 HB2 LYS A 39 8.670 15.440 2.234 1.00 0.00 H new ATOM 0 HB3 LYS A 39 9.994 16.438 1.665 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.925 16.641 3.863 1.00 0.00 H new ATOM 0 HG3 LYS A 39 9.474 16.016 4.620 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.128 14.367 2.677 1.00 0.00 H new ATOM 0 HD3 LYS A 39 11.461 14.397 4.397 1.00 0.00 H new ATOM 0 HE2 LYS A 39 8.670 13.791 3.393 1.00 0.00 H new ATOM 0 HE3 LYS A 39 9.891 12.535 3.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 8.588 12.531 5.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 10.203 12.923 5.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 9.020 14.140 5.770 1.00 0.00 H new ATOM 564 N PRO A 40 9.242 18.951 0.856 1.00 0.00 N ATOM 565 CA PRO A 40 9.191 19.656 -0.428 1.00 0.00 C ATOM 566 C PRO A 40 9.232 18.701 -1.616 1.00 0.00 C ATOM 567 O PRO A 40 9.286 19.131 -2.768 1.00 0.00 O ATOM 568 CB PRO A 40 10.446 20.532 -0.402 1.00 0.00 C ATOM 569 CG PRO A 40 11.381 19.827 0.518 1.00 0.00 C ATOM 570 CD PRO A 40 10.519 19.166 1.558 1.00 0.00 C ATOM 0 HA PRO A 40 8.265 20.218 -0.548 1.00 0.00 H new ATOM 0 HB2 PRO A 40 10.876 20.638 -1.398 1.00 0.00 H new ATOM 0 HB3 PRO A 40 10.220 21.536 -0.044 1.00 0.00 H new ATOM 0 HG2 PRO A 40 11.977 19.090 -0.021 1.00 0.00 H new ATOM 0 HG3 PRO A 40 12.079 20.527 0.977 1.00 0.00 H new ATOM 0 HD2 PRO A 40 10.952 18.226 1.901 1.00 0.00 H new ATOM 0 HD3 PRO A 40 10.393 19.798 2.437 1.00 0.00 H new ATOM 578 N SER A 41 9.205 17.404 -1.328 1.00 0.00 N ATOM 579 CA SER A 41 9.243 16.388 -2.373 1.00 0.00 C ATOM 580 C SER A 41 8.202 16.677 -3.450 1.00 0.00 C ATOM 581 O SER A 41 8.529 16.796 -4.630 1.00 0.00 O ATOM 582 CB SER A 41 9.001 15.001 -1.774 1.00 0.00 C ATOM 583 OG SER A 41 10.179 14.493 -1.173 1.00 0.00 O ATOM 0 H SER A 41 9.157 17.032 -0.380 1.00 0.00 H new ATOM 0 HA SER A 41 10.231 16.411 -2.832 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.205 15.056 -1.032 1.00 0.00 H new ATOM 0 HB3 SER A 41 8.663 14.318 -2.554 1.00 0.00 H new ATOM 0 HG SER A 41 9.998 13.607 -0.796 1.00 0.00 H new ATOM 589 N GLY A 42 6.944 16.790 -3.034 1.00 0.00 N ATOM 590 CA GLY A 42 5.873 17.065 -3.974 1.00 0.00 C ATOM 591 C GLY A 42 6.147 18.292 -4.822 1.00 0.00 C ATOM 592 O GLY A 42 6.485 18.194 -6.002 1.00 0.00 O ATOM 0 H GLY A 42 6.648 16.696 -2.063 1.00 0.00 H new ATOM 0 HA2 GLY A 42 5.734 16.201 -4.624 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.941 17.206 -3.427 1.00 0.00 H new ATOM 596 N PRO A 43 5.998 19.479 -4.217 1.00 0.00 N ATOM 597 CA PRO A 43 6.225 20.753 -4.906 1.00 0.00 C ATOM 598 C PRO A 43 7.699 20.987 -5.220 1.00 0.00 C ATOM 599 O PRO A 43 8.539 21.010 -4.321 1.00 0.00 O ATOM 600 CB PRO A 43 5.721 21.794 -3.903 1.00 0.00 C ATOM 601 CG PRO A 43 5.850 21.133 -2.574 1.00 0.00 C ATOM 602 CD PRO A 43 5.598 19.670 -2.813 1.00 0.00 C ATOM 0 HA PRO A 43 5.719 20.790 -5.871 1.00 0.00 H new ATOM 0 HB2 PRO A 43 6.313 22.708 -3.950 1.00 0.00 H new ATOM 0 HB3 PRO A 43 4.687 22.073 -4.108 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.842 21.294 -2.153 1.00 0.00 H new ATOM 0 HG3 PRO A 43 5.132 21.542 -1.863 1.00 0.00 H new ATOM 0 HD2 PRO A 43 6.185 19.046 -2.140 1.00 0.00 H new ATOM 0 HD3 PRO A 43 4.551 19.412 -2.655 1.00 0.00 H new ATOM 610 N SER A 44 8.006 21.161 -6.502 1.00 0.00 N ATOM 611 CA SER A 44 9.379 21.390 -6.935 1.00 0.00 C ATOM 612 C SER A 44 10.147 22.203 -5.897 1.00 0.00 C ATOM 613 O SER A 44 11.259 21.843 -5.511 1.00 0.00 O ATOM 614 CB SER A 44 9.397 22.115 -8.282 1.00 0.00 C ATOM 615 OG SER A 44 10.717 22.220 -8.787 1.00 0.00 O ATOM 0 H SER A 44 7.322 21.148 -7.259 1.00 0.00 H new ATOM 0 HA SER A 44 9.866 20.421 -7.045 1.00 0.00 H new ATOM 0 HB2 SER A 44 8.773 21.578 -8.996 1.00 0.00 H new ATOM 0 HB3 SER A 44 8.967 23.110 -8.169 1.00 0.00 H new ATOM 0 HG SER A 44 10.701 22.686 -9.649 1.00 0.00 H new ATOM 621 N SER A 45 9.546 23.301 -5.450 1.00 0.00 N ATOM 622 CA SER A 45 10.174 24.167 -4.460 1.00 0.00 C ATOM 623 C SER A 45 9.186 24.540 -3.359 1.00 0.00 C ATOM 624 O SER A 45 8.010 24.787 -3.623 1.00 0.00 O ATOM 625 CB SER A 45 10.712 25.434 -5.128 1.00 0.00 C ATOM 626 OG SER A 45 11.852 25.148 -5.921 1.00 0.00 O ATOM 0 H SER A 45 8.625 23.612 -5.758 1.00 0.00 H new ATOM 0 HA SER A 45 11.003 23.621 -4.010 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.935 25.879 -5.750 1.00 0.00 H new ATOM 0 HB3 SER A 45 10.970 26.169 -4.366 1.00 0.00 H new ATOM 0 HG SER A 45 12.176 25.974 -6.338 1.00 0.00 H new ATOM 632 N GLY A 46 9.673 24.579 -2.123 1.00 0.00 N ATOM 633 CA GLY A 46 8.821 24.922 -1.000 1.00 0.00 C ATOM 634 C GLY A 46 9.564 24.895 0.321 1.00 0.00 C ATOM 635 O GLY A 46 10.606 25.538 0.435 1.00 0.00 O ATOM 0 H GLY A 46 10.643 24.379 -1.879 1.00 0.00 H new ATOM 0 HA2 GLY A 46 8.401 25.916 -1.157 1.00 0.00 H new ATOM 0 HA3 GLY A 46 7.984 24.225 -0.957 1.00 0.00 H new TER 639 GLY A 46 HETATM 640 ZN ZN A 201 2.046 2.636 1.707 1.00 0.00 ZN