USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 313 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 37:sc= 0.75 USER MOD Single : A 3 SER OG : rot 6:sc= 0.324 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.137 K(o=-0.14,f=-1.2!) USER MOD Single : A 20 LYS NZ :NH3+ 161:sc= -0.0651 (180deg=-0.35) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0217 X(o=-0.022,f=0) USER MOD Single : A 25 ASN : amide:sc= 0.0224 X(o=0.022,f=-0.0019) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -3.58! C(o=-3.6!,f=-3.3!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -162:sc= -0.0448 (180deg=-0.381) 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 -30.098 -4.839 8.411 1.00 0.00 N ATOM 2 CA GLY A 1 -28.807 -5.218 8.956 1.00 0.00 C ATOM 3 C GLY A 1 -27.654 -4.762 8.085 1.00 0.00 C ATOM 4 O GLY A 1 -26.797 -5.562 7.709 1.00 0.00 O ATOM 0 H1 GLY A 1 -30.853 -5.174 9.043 1.00 0.00 H new ATOM 0 H2 GLY A 1 -30.149 -3.804 8.328 1.00 0.00 H new ATOM 0 H3 GLY A 1 -30.218 -5.268 7.471 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -28.697 -4.790 9.952 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -28.767 -6.301 9.068 1.00 0.00 H new ATOM 8 N SER A 2 -27.632 -3.473 7.761 1.00 0.00 N ATOM 9 CA SER A 2 -26.578 -2.913 6.924 1.00 0.00 C ATOM 10 C SER A 2 -26.696 -1.394 6.845 1.00 0.00 C ATOM 11 O SER A 2 -27.572 -0.863 6.163 1.00 0.00 O ATOM 12 CB SER A 2 -26.640 -3.514 5.519 1.00 0.00 C ATOM 13 OG SER A 2 -27.894 -3.259 4.910 1.00 0.00 O ATOM 0 H SER A 2 -28.332 -2.797 8.066 1.00 0.00 H new ATOM 0 HA SER A 2 -25.618 -3.162 7.376 1.00 0.00 H new ATOM 0 HB2 SER A 2 -25.842 -3.095 4.905 1.00 0.00 H new ATOM 0 HB3 SER A 2 -26.470 -4.589 5.572 1.00 0.00 H new ATOM 0 HG SER A 2 -28.208 -2.367 5.168 1.00 0.00 H new ATOM 19 N SER A 3 -25.807 -0.700 7.549 1.00 0.00 N ATOM 20 CA SER A 3 -25.813 0.758 7.563 1.00 0.00 C ATOM 21 C SER A 3 -24.415 1.304 7.838 1.00 0.00 C ATOM 22 O SER A 3 -23.491 0.552 8.142 1.00 0.00 O ATOM 23 CB SER A 3 -26.792 1.275 8.619 1.00 0.00 C ATOM 24 OG SER A 3 -28.133 1.018 8.240 1.00 0.00 O ATOM 0 H SER A 3 -25.074 -1.124 8.117 1.00 0.00 H new ATOM 0 HA SER A 3 -26.133 1.105 6.581 1.00 0.00 H new ATOM 0 HB2 SER A 3 -26.584 0.798 9.577 1.00 0.00 H new ATOM 0 HB3 SER A 3 -26.649 2.347 8.758 1.00 0.00 H new ATOM 0 HG SER A 3 -28.144 0.484 7.418 1.00 0.00 H new ATOM 30 N GLY A 4 -24.270 2.621 7.729 1.00 0.00 N ATOM 31 CA GLY A 4 -22.983 3.248 7.969 1.00 0.00 C ATOM 32 C GLY A 4 -22.486 4.030 6.769 1.00 0.00 C ATOM 33 O GLY A 4 -21.303 3.978 6.432 1.00 0.00 O ATOM 0 H GLY A 4 -25.020 3.265 7.479 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -23.062 3.916 8.827 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -22.252 2.482 8.228 1.00 0.00 H new ATOM 37 N SER A 5 -23.392 4.755 6.121 1.00 0.00 N ATOM 38 CA SER A 5 -23.040 5.547 4.948 1.00 0.00 C ATOM 39 C SER A 5 -23.292 7.031 5.199 1.00 0.00 C ATOM 40 O SER A 5 -24.318 7.576 4.793 1.00 0.00 O ATOM 41 CB SER A 5 -23.843 5.081 3.732 1.00 0.00 C ATOM 42 OG SER A 5 -23.337 3.858 3.226 1.00 0.00 O ATOM 0 H SER A 5 -24.375 4.810 6.388 1.00 0.00 H new ATOM 0 HA SER A 5 -21.978 5.405 4.750 1.00 0.00 H new ATOM 0 HB2 SER A 5 -24.890 4.958 4.009 1.00 0.00 H new ATOM 0 HB3 SER A 5 -23.806 5.843 2.954 1.00 0.00 H new ATOM 0 HG SER A 5 -23.868 3.580 2.450 1.00 0.00 H new ATOM 48 N SER A 6 -22.346 7.680 5.872 1.00 0.00 N ATOM 49 CA SER A 6 -22.466 9.100 6.182 1.00 0.00 C ATOM 50 C SER A 6 -21.091 9.758 6.251 1.00 0.00 C ATOM 51 O SER A 6 -20.175 9.243 6.891 1.00 0.00 O ATOM 52 CB SER A 6 -23.204 9.294 7.508 1.00 0.00 C ATOM 53 OG SER A 6 -23.469 10.665 7.748 1.00 0.00 O ATOM 0 H SER A 6 -21.489 7.245 6.213 1.00 0.00 H new ATOM 0 HA SER A 6 -23.038 9.574 5.384 1.00 0.00 H new ATOM 0 HB2 SER A 6 -24.141 8.737 7.491 1.00 0.00 H new ATOM 0 HB3 SER A 6 -22.606 8.888 8.324 1.00 0.00 H new ATOM 0 HG SER A 6 -23.943 10.762 8.600 1.00 0.00 H new ATOM 59 N GLY A 7 -20.956 10.902 5.586 1.00 0.00 N ATOM 60 CA GLY A 7 -19.691 11.613 5.584 1.00 0.00 C ATOM 61 C GLY A 7 -18.622 10.893 4.786 1.00 0.00 C ATOM 62 O GLY A 7 -17.584 10.509 5.326 1.00 0.00 O ATOM 0 H GLY A 7 -21.700 11.348 5.049 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -19.839 12.610 5.170 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -19.349 11.742 6.611 1.00 0.00 H new ATOM 66 N THR A 8 -18.875 10.706 3.494 1.00 0.00 N ATOM 67 CA THR A 8 -17.929 10.025 2.620 1.00 0.00 C ATOM 68 C THR A 8 -17.388 10.969 1.553 1.00 0.00 C ATOM 69 O THR A 8 -18.124 11.788 1.004 1.00 0.00 O ATOM 70 CB THR A 8 -18.575 8.807 1.932 1.00 0.00 C ATOM 71 OG1 THR A 8 -17.685 8.271 0.948 1.00 0.00 O ATOM 72 CG2 THR A 8 -19.892 9.193 1.276 1.00 0.00 C ATOM 0 H THR A 8 -19.728 11.017 3.030 1.00 0.00 H new ATOM 0 HA THR A 8 -17.107 9.684 3.250 1.00 0.00 H new ATOM 0 HB THR A 8 -18.773 8.051 2.691 1.00 0.00 H new ATOM 0 HG1 THR A 8 -18.102 7.496 0.517 1.00 0.00 H new ATOM 0 HG21 THR A 8 -20.330 8.318 0.797 1.00 0.00 H new ATOM 0 HG22 THR A 8 -20.578 9.573 2.033 1.00 0.00 H new ATOM 0 HG23 THR A 8 -19.713 9.965 0.528 1.00 0.00 H new ATOM 80 N GLY A 9 -16.096 10.848 1.262 1.00 0.00 N ATOM 81 CA GLY A 9 -15.479 11.698 0.260 1.00 0.00 C ATOM 82 C GLY A 9 -14.865 10.903 -0.876 1.00 0.00 C ATOM 83 O GLY A 9 -14.125 9.948 -0.644 1.00 0.00 O ATOM 0 H GLY A 9 -15.466 10.177 1.702 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -16.226 12.382 -0.142 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -14.708 12.308 0.730 1.00 0.00 H new ATOM 87 N GLU A 10 -15.174 11.297 -2.107 1.00 0.00 N ATOM 88 CA GLU A 10 -14.649 10.613 -3.282 1.00 0.00 C ATOM 89 C GLU A 10 -13.253 11.121 -3.630 1.00 0.00 C ATOM 90 O GLU A 10 -13.096 12.034 -4.440 1.00 0.00 O ATOM 91 CB GLU A 10 -15.587 10.808 -4.476 1.00 0.00 C ATOM 92 CG GLU A 10 -16.922 10.099 -4.323 1.00 0.00 C ATOM 93 CD GLU A 10 -17.622 9.882 -5.651 1.00 0.00 C ATOM 94 OE1 GLU A 10 -18.079 10.879 -6.250 1.00 0.00 O ATOM 95 OE2 GLU A 10 -17.714 8.717 -6.091 1.00 0.00 O ATOM 0 H GLU A 10 -15.785 12.086 -2.316 1.00 0.00 H new ATOM 0 HA GLU A 10 -14.583 9.550 -3.051 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -15.765 11.874 -4.617 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -15.094 10.445 -5.378 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -16.764 9.136 -3.838 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -17.567 10.684 -3.668 1.00 0.00 H new ATOM 102 N LYS A 11 -12.241 10.523 -3.010 1.00 0.00 N ATOM 103 CA LYS A 11 -10.857 10.913 -3.253 1.00 0.00 C ATOM 104 C LYS A 11 -10.338 10.299 -4.549 1.00 0.00 C ATOM 105 O LYS A 11 -10.688 9.177 -4.916 1.00 0.00 O ATOM 106 CB LYS A 11 -9.972 10.482 -2.081 1.00 0.00 C ATOM 107 CG LYS A 11 -10.061 11.407 -0.879 1.00 0.00 C ATOM 108 CD LYS A 11 -11.341 11.177 -0.093 1.00 0.00 C ATOM 109 CE LYS A 11 -11.259 9.913 0.748 1.00 0.00 C ATOM 110 NZ LYS A 11 -10.510 10.138 2.016 1.00 0.00 N ATOM 0 H LYS A 11 -12.353 9.766 -2.335 1.00 0.00 H new ATOM 0 HA LYS A 11 -10.822 11.998 -3.347 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -10.254 9.474 -1.775 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.936 10.435 -2.417 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.200 11.246 -0.230 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.019 12.444 -1.213 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.531 12.034 0.554 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -12.183 11.104 -0.781 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.266 9.564 0.978 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.772 9.125 0.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.476 9.253 2.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.541 10.447 1.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.989 10.872 2.577 1.00 0.00 H new ATOM 124 N PRO A 12 -9.482 11.049 -5.259 1.00 0.00 N ATOM 125 CA PRO A 12 -8.895 10.597 -6.524 1.00 0.00 C ATOM 126 C PRO A 12 -7.892 9.465 -6.326 1.00 0.00 C ATOM 127 O PRO A 12 -7.616 8.700 -7.250 1.00 0.00 O ATOM 128 CB PRO A 12 -8.191 11.848 -7.055 1.00 0.00 C ATOM 129 CG PRO A 12 -7.895 12.660 -5.842 1.00 0.00 C ATOM 130 CD PRO A 12 -9.021 12.395 -4.881 1.00 0.00 C ATOM 0 HA PRO A 12 -9.648 10.194 -7.202 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.278 11.591 -7.592 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.827 12.394 -7.752 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.936 12.377 -5.407 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.833 13.720 -6.088 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.682 12.428 -3.846 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.816 13.134 -4.979 1.00 0.00 H new ATOM 138 N TYR A 13 -7.352 9.365 -5.117 1.00 0.00 N ATOM 139 CA TYR A 13 -6.378 8.327 -4.799 1.00 0.00 C ATOM 140 C TYR A 13 -7.069 7.076 -4.268 1.00 0.00 C ATOM 141 O TYR A 13 -7.604 7.071 -3.159 1.00 0.00 O ATOM 142 CB TYR A 13 -5.370 8.843 -3.770 1.00 0.00 C ATOM 143 CG TYR A 13 -4.740 10.164 -4.149 1.00 0.00 C ATOM 144 CD1 TYR A 13 -3.667 10.218 -5.030 1.00 0.00 C ATOM 145 CD2 TYR A 13 -5.218 11.359 -3.624 1.00 0.00 C ATOM 146 CE1 TYR A 13 -3.088 11.423 -5.378 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.646 12.569 -3.968 1.00 0.00 C ATOM 148 CZ TYR A 13 -3.582 12.596 -4.845 1.00 0.00 C ATOM 149 OH TYR A 13 -3.008 13.799 -5.188 1.00 0.00 O ATOM 0 H TYR A 13 -7.572 9.989 -4.341 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.850 8.066 -5.716 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.869 8.951 -2.807 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.584 8.099 -3.639 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.279 9.302 -5.450 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.050 11.342 -2.936 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.254 11.447 -6.063 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.030 13.489 -3.552 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.474 14.527 -4.727 1.00 0.00 H new ATOM 159 N LYS A 14 -7.054 6.015 -5.067 1.00 0.00 N ATOM 160 CA LYS A 14 -7.677 4.755 -4.679 1.00 0.00 C ATOM 161 C LYS A 14 -6.776 3.573 -5.025 1.00 0.00 C ATOM 162 O LYS A 14 -6.097 3.577 -6.052 1.00 0.00 O ATOM 163 CB LYS A 14 -9.031 4.597 -5.374 1.00 0.00 C ATOM 164 CG LYS A 14 -9.597 3.190 -5.290 1.00 0.00 C ATOM 165 CD LYS A 14 -10.875 3.053 -6.102 1.00 0.00 C ATOM 166 CE LYS A 14 -11.799 1.998 -5.514 1.00 0.00 C ATOM 167 NZ LYS A 14 -12.915 1.661 -6.439 1.00 0.00 N ATOM 0 H LYS A 14 -6.617 6.002 -5.988 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.828 4.771 -3.600 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.742 5.293 -4.929 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.926 4.876 -6.423 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.857 2.477 -5.652 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.798 2.939 -4.248 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.391 4.013 -6.135 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.627 2.789 -7.130 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.227 1.097 -5.292 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.206 2.358 -4.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.522 0.939 -6.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.476 2.515 -6.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.527 1.293 -7.331 1.00 0.00 H new ATOM 181 N CYS A 15 -6.776 2.563 -4.161 1.00 0.00 N ATOM 182 CA CYS A 15 -5.959 1.374 -4.375 1.00 0.00 C ATOM 183 C CYS A 15 -6.674 0.381 -5.287 1.00 0.00 C ATOM 184 O CYS A 15 -7.799 -0.033 -5.010 1.00 0.00 O ATOM 185 CB CYS A 15 -5.629 0.709 -3.037 1.00 0.00 C ATOM 186 SG CYS A 15 -4.490 -0.705 -3.171 1.00 0.00 S ATOM 0 H CYS A 15 -7.332 2.544 -3.306 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.032 1.682 -4.858 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.191 1.453 -2.372 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.556 0.373 -2.572 1.00 0.00 H new ATOM 191 N ASN A 16 -6.011 0.002 -6.375 1.00 0.00 N ATOM 192 CA ASN A 16 -6.582 -0.943 -7.328 1.00 0.00 C ATOM 193 C ASN A 16 -6.205 -2.376 -6.965 1.00 0.00 C ATOM 194 O ASN A 16 -6.333 -3.287 -7.782 1.00 0.00 O ATOM 195 CB ASN A 16 -6.104 -0.621 -8.745 1.00 0.00 C ATOM 196 CG ASN A 16 -7.118 -1.017 -9.801 1.00 0.00 C ATOM 197 OD1 ASN A 16 -8.326 -0.927 -9.581 1.00 0.00 O ATOM 198 ND2 ASN A 16 -6.629 -1.457 -10.955 1.00 0.00 N ATOM 0 H ASN A 16 -5.078 0.335 -6.619 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.667 -0.851 -7.288 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.900 0.447 -8.823 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.164 -1.139 -8.935 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -7.263 -1.737 -11.704 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.620 -1.515 -11.092 1.00 0.00 H new ATOM 205 N GLU A 17 -5.742 -2.567 -5.734 1.00 0.00 N ATOM 206 CA GLU A 17 -5.347 -3.889 -5.263 1.00 0.00 C ATOM 207 C GLU A 17 -6.437 -4.505 -4.391 1.00 0.00 C ATOM 208 O GLU A 17 -6.886 -5.625 -4.636 1.00 0.00 O ATOM 209 CB GLU A 17 -4.037 -3.805 -4.478 1.00 0.00 C ATOM 210 CG GLU A 17 -2.965 -2.978 -5.168 1.00 0.00 C ATOM 211 CD GLU A 17 -2.695 -3.440 -6.586 1.00 0.00 C ATOM 212 OE1 GLU A 17 -3.554 -3.205 -7.461 1.00 0.00 O ATOM 213 OE2 GLU A 17 -1.623 -4.036 -6.821 1.00 0.00 O ATOM 0 H GLU A 17 -5.631 -1.823 -5.045 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.200 -4.527 -6.134 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.239 -3.377 -3.496 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.657 -4.813 -4.314 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.272 -1.932 -5.183 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.042 -3.032 -4.590 1.00 0.00 H new ATOM 220 N CYS A 18 -6.859 -3.764 -3.372 1.00 0.00 N ATOM 221 CA CYS A 18 -7.896 -4.235 -2.461 1.00 0.00 C ATOM 222 C CYS A 18 -9.194 -3.460 -2.667 1.00 0.00 C ATOM 223 O CYS A 18 -10.274 -4.045 -2.742 1.00 0.00 O ATOM 224 CB CYS A 18 -7.431 -4.097 -1.010 1.00 0.00 C ATOM 225 SG CYS A 18 -6.920 -2.409 -0.551 1.00 0.00 S ATOM 0 H CYS A 18 -6.499 -2.834 -3.156 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.084 -5.287 -2.677 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.238 -4.413 -0.349 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.596 -4.777 -0.841 1.00 0.00 H new ATOM 230 N GLY A 19 -9.080 -2.138 -2.758 1.00 0.00 N ATOM 231 CA GLY A 19 -10.251 -1.304 -2.955 1.00 0.00 C ATOM 232 C GLY A 19 -10.364 -0.209 -1.913 1.00 0.00 C ATOM 233 O GLY A 19 -11.467 0.184 -1.531 1.00 0.00 O ATOM 0 H GLY A 19 -8.197 -1.630 -2.699 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -10.211 -0.855 -3.947 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -11.146 -1.926 -2.923 1.00 0.00 H new ATOM 237 N LYS A 20 -9.221 0.285 -1.449 1.00 0.00 N ATOM 238 CA LYS A 20 -9.195 1.341 -0.444 1.00 0.00 C ATOM 239 C LYS A 20 -9.027 2.709 -1.097 1.00 0.00 C ATOM 240 O LYS A 20 -8.803 2.809 -2.303 1.00 0.00 O ATOM 241 CB LYS A 20 -8.060 1.097 0.553 1.00 0.00 C ATOM 242 CG LYS A 20 -8.446 0.181 1.701 1.00 0.00 C ATOM 243 CD LYS A 20 -7.436 0.251 2.834 1.00 0.00 C ATOM 244 CE LYS A 20 -7.667 1.472 3.711 1.00 0.00 C ATOM 245 NZ LYS A 20 -8.938 1.370 4.481 1.00 0.00 N ATOM 0 H LYS A 20 -8.300 -0.030 -1.753 1.00 0.00 H new ATOM 0 HA LYS A 20 -10.146 1.326 0.088 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.210 0.665 0.025 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.731 2.054 0.958 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.432 0.459 2.074 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.519 -0.845 1.340 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.504 -0.652 3.440 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.427 0.283 2.422 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.832 1.586 4.402 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.690 2.367 3.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.912 2.031 5.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -9.739 1.608 3.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -9.052 0.399 4.836 1.00 0.00 H new ATOM 259 N VAL A 21 -9.135 3.762 -0.292 1.00 0.00 N ATOM 260 CA VAL A 21 -8.992 5.124 -0.791 1.00 0.00 C ATOM 261 C VAL A 21 -8.193 5.984 0.181 1.00 0.00 C ATOM 262 O VAL A 21 -8.152 5.710 1.381 1.00 0.00 O ATOM 263 CB VAL A 21 -10.364 5.780 -1.032 1.00 0.00 C ATOM 264 CG1 VAL A 21 -10.205 7.087 -1.794 1.00 0.00 C ATOM 265 CG2 VAL A 21 -11.286 4.828 -1.778 1.00 0.00 C ATOM 0 H VAL A 21 -9.321 3.697 0.709 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.457 5.060 -1.739 1.00 0.00 H new ATOM 0 HB VAL A 21 -10.815 6.003 -0.065 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.185 7.536 -1.955 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.583 7.771 -1.217 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -9.733 6.892 -2.757 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -12.251 5.308 -1.940 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.843 4.571 -2.740 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -11.426 3.921 -1.190 1.00 0.00 H new ATOM 275 N PHE A 22 -7.559 7.028 -0.344 1.00 0.00 N ATOM 276 CA PHE A 22 -6.759 7.929 0.477 1.00 0.00 C ATOM 277 C PHE A 22 -6.846 9.361 -0.044 1.00 0.00 C ATOM 278 O PHE A 22 -7.229 9.594 -1.191 1.00 0.00 O ATOM 279 CB PHE A 22 -5.300 7.471 0.503 1.00 0.00 C ATOM 280 CG PHE A 22 -5.130 6.031 0.895 1.00 0.00 C ATOM 281 CD1 PHE A 22 -5.340 5.019 -0.028 1.00 0.00 C ATOM 282 CD2 PHE A 22 -4.761 5.689 2.186 1.00 0.00 C ATOM 283 CE1 PHE A 22 -5.185 3.693 0.330 1.00 0.00 C ATOM 284 CE2 PHE A 22 -4.604 4.365 2.549 1.00 0.00 C ATOM 285 CZ PHE A 22 -4.816 3.366 1.620 1.00 0.00 C ATOM 0 H PHE A 22 -7.584 7.271 -1.334 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.157 7.905 1.491 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.862 7.625 -0.483 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.743 8.097 1.200 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.628 5.269 -1.038 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.594 6.466 2.917 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.352 2.913 -0.398 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.316 4.112 3.559 1.00 0.00 H new ATOM 0 HZ PHE A 22 -4.693 2.331 1.902 1.00 0.00 H new ATOM 295 N THR A 23 -6.488 10.317 0.807 1.00 0.00 N ATOM 296 CA THR A 23 -6.526 11.726 0.434 1.00 0.00 C ATOM 297 C THR A 23 -5.199 12.171 -0.169 1.00 0.00 C ATOM 298 O THR A 23 -5.170 12.953 -1.119 1.00 0.00 O ATOM 299 CB THR A 23 -6.851 12.619 1.646 1.00 0.00 C ATOM 300 OG1 THR A 23 -6.879 13.994 1.248 1.00 0.00 O ATOM 301 CG2 THR A 23 -5.824 12.426 2.752 1.00 0.00 C ATOM 0 H THR A 23 -6.168 10.141 1.760 1.00 0.00 H new ATOM 0 HA THR A 23 -7.315 11.835 -0.310 1.00 0.00 H new ATOM 0 HB THR A 23 -7.831 12.332 2.028 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.088 14.555 2.024 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.075 13.067 3.597 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.827 11.384 3.073 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.834 12.688 2.379 1.00 0.00 H new ATOM 309 N GLN A 24 -4.102 11.667 0.387 1.00 0.00 N ATOM 310 CA GLN A 24 -2.771 12.014 -0.097 1.00 0.00 C ATOM 311 C GLN A 24 -2.174 10.872 -0.912 1.00 0.00 C ATOM 312 O GLN A 24 -2.418 9.700 -0.628 1.00 0.00 O ATOM 313 CB GLN A 24 -1.851 12.355 1.076 1.00 0.00 C ATOM 314 CG GLN A 24 -2.192 13.673 1.754 1.00 0.00 C ATOM 315 CD GLN A 24 -0.983 14.334 2.386 1.00 0.00 C ATOM 316 OE1 GLN A 24 -0.882 14.430 3.609 1.00 0.00 O ATOM 317 NE2 GLN A 24 -0.057 14.794 1.553 1.00 0.00 N ATOM 0 H GLN A 24 -4.109 11.017 1.173 1.00 0.00 H new ATOM 0 HA GLN A 24 -2.863 12.888 -0.742 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.903 11.553 1.812 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.822 12.395 0.720 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.631 14.351 1.022 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.948 13.498 2.520 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -0.182 14.693 0.546 1.00 0.00 H new ATOM 0 HE22 GLN A 24 0.779 15.248 1.920 1.00 0.00 H new ATOM 326 N ASN A 25 -1.390 11.222 -1.927 1.00 0.00 N ATOM 327 CA ASN A 25 -0.758 10.226 -2.784 1.00 0.00 C ATOM 328 C ASN A 25 0.245 9.388 -1.996 1.00 0.00 C ATOM 329 O ASN A 25 0.354 8.179 -2.198 1.00 0.00 O ATOM 330 CB ASN A 25 -0.058 10.906 -3.962 1.00 0.00 C ATOM 331 CG ASN A 25 0.602 9.910 -4.896 1.00 0.00 C ATOM 332 OD1 ASN A 25 1.795 9.631 -4.781 1.00 0.00 O ATOM 333 ND2 ASN A 25 -0.174 9.369 -5.828 1.00 0.00 N ATOM 0 H ASN A 25 -1.177 12.188 -2.176 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.536 9.565 -3.166 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -0.784 11.497 -4.520 1.00 0.00 H new ATOM 0 HB3 ASN A 25 0.694 11.598 -3.584 1.00 0.00 H new ATOM 0 HD21 ASN A 25 0.214 8.693 -6.485 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -1.158 9.630 -5.886 1.00 0.00 H new ATOM 340 N SER A 26 0.976 10.040 -1.098 1.00 0.00 N ATOM 341 CA SER A 26 1.972 9.357 -0.281 1.00 0.00 C ATOM 342 C SER A 26 1.353 8.173 0.455 1.00 0.00 C ATOM 343 O SER A 26 1.830 7.043 0.349 1.00 0.00 O ATOM 344 CB SER A 26 2.593 10.329 0.724 1.00 0.00 C ATOM 345 OG SER A 26 3.438 11.263 0.075 1.00 0.00 O ATOM 0 H SER A 26 0.897 11.041 -0.918 1.00 0.00 H new ATOM 0 HA SER A 26 2.753 8.983 -0.943 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.804 10.858 1.258 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.164 9.773 1.468 1.00 0.00 H new ATOM 0 HG SER A 26 3.821 11.874 0.739 1.00 0.00 H new ATOM 351 N HIS A 27 0.286 8.442 1.202 1.00 0.00 N ATOM 352 CA HIS A 27 -0.400 7.399 1.956 1.00 0.00 C ATOM 353 C HIS A 27 -0.693 6.191 1.071 1.00 0.00 C ATOM 354 O HIS A 27 -0.481 5.047 1.474 1.00 0.00 O ATOM 355 CB HIS A 27 -1.702 7.941 2.547 1.00 0.00 C ATOM 356 CG HIS A 27 -1.540 9.253 3.251 1.00 0.00 C ATOM 357 ND1 HIS A 27 -2.592 10.110 3.497 1.00 0.00 N ATOM 358 CD2 HIS A 27 -0.440 9.851 3.766 1.00 0.00 C ATOM 359 CE1 HIS A 27 -2.146 11.180 4.130 1.00 0.00 C ATOM 360 NE2 HIS A 27 -0.843 11.048 4.306 1.00 0.00 N ATOM 0 H HIS A 27 -0.121 9.372 1.301 1.00 0.00 H new ATOM 0 HA HIS A 27 0.255 7.082 2.768 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.434 8.055 1.748 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.106 7.210 3.247 1.00 0.00 H new ATOM 0 HD2 HIS A 27 0.567 9.460 3.754 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.745 12.020 4.450 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -0.235 11.725 4.768 1.00 0.00 H new ATOM 368 N LEU A 28 -1.182 6.453 -0.136 1.00 0.00 N ATOM 369 CA LEU A 28 -1.505 5.388 -1.078 1.00 0.00 C ATOM 370 C LEU A 28 -0.242 4.666 -1.538 1.00 0.00 C ATOM 371 O LEU A 28 -0.178 3.438 -1.526 1.00 0.00 O ATOM 372 CB LEU A 28 -2.250 5.957 -2.287 1.00 0.00 C ATOM 373 CG LEU A 28 -2.371 5.032 -3.498 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.088 3.746 -3.117 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.099 5.734 -4.635 1.00 0.00 C ATOM 0 H LEU A 28 -1.363 7.394 -0.485 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.147 4.669 -0.569 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.254 6.240 -1.970 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.746 6.871 -2.602 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.367 4.777 -3.839 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.165 3.100 -3.991 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.526 3.234 -2.336 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.087 3.981 -2.751 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.176 5.060 -5.489 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.098 6.019 -4.306 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.545 6.626 -4.926 1.00 0.00 H new ATOM 387 N ALA A 29 0.761 5.439 -1.942 1.00 0.00 N ATOM 388 CA ALA A 29 2.023 4.874 -2.402 1.00 0.00 C ATOM 389 C ALA A 29 2.643 3.977 -1.336 1.00 0.00 C ATOM 390 O ALA A 29 3.159 2.901 -1.641 1.00 0.00 O ATOM 391 CB ALA A 29 2.989 5.985 -2.786 1.00 0.00 C ATOM 0 H ALA A 29 0.724 6.458 -1.960 1.00 0.00 H new ATOM 0 HA ALA A 29 1.821 4.263 -3.282 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.928 5.549 -3.128 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.555 6.584 -3.586 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.178 6.619 -1.919 1.00 0.00 H new ATOM 397 N ARG A 30 2.590 4.426 -0.086 1.00 0.00 N ATOM 398 CA ARG A 30 3.148 3.664 1.024 1.00 0.00 C ATOM 399 C ARG A 30 2.239 2.495 1.393 1.00 0.00 C ATOM 400 O ARG A 30 2.711 1.425 1.778 1.00 0.00 O ATOM 401 CB ARG A 30 3.353 4.569 2.240 1.00 0.00 C ATOM 402 CG ARG A 30 2.054 5.043 2.871 1.00 0.00 C ATOM 403 CD ARG A 30 2.311 5.843 4.139 1.00 0.00 C ATOM 404 NE ARG A 30 2.502 4.980 5.301 1.00 0.00 N ATOM 405 CZ ARG A 30 3.008 5.402 6.455 1.00 0.00 C ATOM 406 NH1 ARG A 30 3.371 6.669 6.599 1.00 0.00 N ATOM 407 NH2 ARG A 30 3.151 4.556 7.467 1.00 0.00 N ATOM 0 H ARG A 30 2.166 5.314 0.183 1.00 0.00 H new ATOM 0 HA ARG A 30 4.113 3.266 0.710 1.00 0.00 H new ATOM 0 HB2 ARG A 30 3.936 4.032 2.988 1.00 0.00 H new ATOM 0 HB3 ARG A 30 3.940 5.437 1.941 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.504 5.657 2.157 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.426 4.183 3.103 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.194 6.467 4.001 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.472 6.515 4.320 1.00 0.00 H new ATOM 0 HE ARG A 30 2.232 3.999 5.223 1.00 0.00 H new ATOM 0 HH11 ARG A 30 3.262 7.322 5.823 1.00 0.00 H new ATOM 0 HH12 ARG A 30 3.759 6.991 7.486 1.00 0.00 H new ATOM 0 HH21 ARG A 30 2.872 3.581 7.360 1.00 0.00 H new ATOM 0 HH22 ARG A 30 3.540 4.881 8.352 1.00 0.00 H new ATOM 421 N HIS A 31 0.932 2.709 1.274 1.00 0.00 N ATOM 422 CA HIS A 31 -0.044 1.674 1.596 1.00 0.00 C ATOM 423 C HIS A 31 0.246 0.394 0.817 1.00 0.00 C ATOM 424 O HIS A 31 0.390 -0.680 1.402 1.00 0.00 O ATOM 425 CB HIS A 31 -1.459 2.163 1.286 1.00 0.00 C ATOM 426 CG HIS A 31 -2.457 1.056 1.137 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.853 0.254 2.186 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.141 0.621 0.053 1.00 0.00 C ATOM 429 CE1 HIS A 31 -3.736 -0.628 1.753 1.00 0.00 C ATOM 430 NE2 HIS A 31 -3.929 -0.426 0.462 1.00 0.00 N ATOM 0 H HIS A 31 0.525 3.589 0.957 1.00 0.00 H new ATOM 0 HA HIS A 31 0.032 1.456 2.661 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.786 2.831 2.083 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.439 2.749 0.367 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.517 0.330 3.146 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.078 1.023 -0.948 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.218 -1.386 2.353 1.00 0.00 H new ATOM 438 N ARG A 32 0.328 0.516 -0.504 1.00 0.00 N ATOM 439 CA ARG A 32 0.599 -0.632 -1.361 1.00 0.00 C ATOM 440 C ARG A 32 1.557 -1.605 -0.682 1.00 0.00 C ATOM 441 O ARG A 32 1.482 -2.815 -0.893 1.00 0.00 O ATOM 442 CB ARG A 32 1.185 -0.170 -2.697 1.00 0.00 C ATOM 443 CG ARG A 32 0.180 0.535 -3.593 1.00 0.00 C ATOM 444 CD ARG A 32 0.858 1.181 -4.790 1.00 0.00 C ATOM 445 NE ARG A 32 1.331 0.190 -5.753 1.00 0.00 N ATOM 446 CZ ARG A 32 0.558 -0.355 -6.687 1.00 0.00 C ATOM 447 NH1 ARG A 32 -0.717 -0.005 -6.784 1.00 0.00 N ATOM 448 NH2 ARG A 32 1.062 -1.250 -7.526 1.00 0.00 N ATOM 0 H ARG A 32 0.211 1.397 -1.004 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.344 -1.148 -1.544 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.021 0.502 -2.504 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.587 -1.034 -3.226 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.566 -0.181 -3.939 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.350 1.296 -3.019 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.159 1.858 -5.281 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.699 1.784 -4.448 1.00 0.00 H new ATOM 0 HE ARG A 32 2.308 -0.100 -5.706 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.107 0.684 -6.141 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.308 -0.425 -7.502 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.043 -1.520 -7.455 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.469 -1.668 -8.243 1.00 0.00 H new ATOM 462 N ARG A 33 2.458 -1.067 0.134 1.00 0.00 N ATOM 463 CA ARG A 33 3.433 -1.888 0.843 1.00 0.00 C ATOM 464 C ARG A 33 2.766 -3.117 1.455 1.00 0.00 C ATOM 465 O ARG A 33 3.247 -4.239 1.300 1.00 0.00 O ATOM 466 CB ARG A 33 4.121 -1.069 1.937 1.00 0.00 C ATOM 467 CG ARG A 33 4.947 0.089 1.403 1.00 0.00 C ATOM 468 CD ARG A 33 6.303 -0.380 0.899 1.00 0.00 C ATOM 469 NE ARG A 33 7.148 -0.876 1.982 1.00 0.00 N ATOM 470 CZ ARG A 33 8.438 -1.158 1.837 1.00 0.00 C ATOM 471 NH1 ARG A 33 9.028 -0.994 0.661 1.00 0.00 N ATOM 472 NH2 ARG A 33 9.141 -1.605 2.870 1.00 0.00 N ATOM 0 H ARG A 33 2.533 -0.067 0.320 1.00 0.00 H new ATOM 0 HA ARG A 33 4.181 -2.222 0.124 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.364 -0.680 2.618 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.767 -1.726 2.519 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.407 0.580 0.594 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.087 0.831 2.189 1.00 0.00 H new ATOM 0 HD2 ARG A 33 6.162 -1.168 0.159 1.00 0.00 H new ATOM 0 HD3 ARG A 33 6.807 0.444 0.394 1.00 0.00 H new ATOM 0 HE ARG A 33 6.725 -1.013 2.900 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.491 -0.650 -0.135 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.019 -1.211 0.553 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.691 -1.732 3.776 1.00 0.00 H new ATOM 0 HH22 ARG A 33 10.131 -1.821 2.758 1.00 0.00 H new ATOM 486 N VAL A 34 1.656 -2.896 2.152 1.00 0.00 N ATOM 487 CA VAL A 34 0.923 -3.984 2.787 1.00 0.00 C ATOM 488 C VAL A 34 0.791 -5.179 1.849 1.00 0.00 C ATOM 489 O VAL A 34 0.812 -6.330 2.285 1.00 0.00 O ATOM 490 CB VAL A 34 -0.482 -3.533 3.227 1.00 0.00 C ATOM 491 CG1 VAL A 34 -0.393 -2.316 4.134 1.00 0.00 C ATOM 492 CG2 VAL A 34 -1.352 -3.241 2.014 1.00 0.00 C ATOM 0 H VAL A 34 1.245 -1.973 2.291 1.00 0.00 H new ATOM 0 HA VAL A 34 1.494 -4.278 3.668 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.944 -4.343 3.791 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.396 -2.012 4.435 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.192 -2.564 5.020 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.089 -1.498 3.599 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.341 -2.924 2.344 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.895 -2.448 1.421 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.444 -4.141 1.407 1.00 0.00 H new ATOM 502 N HIS A 35 0.655 -4.897 0.557 1.00 0.00 N ATOM 503 CA HIS A 35 0.520 -5.949 -0.445 1.00 0.00 C ATOM 504 C HIS A 35 1.882 -6.538 -0.801 1.00 0.00 C ATOM 505 O HIS A 35 2.113 -7.737 -0.642 1.00 0.00 O ATOM 506 CB HIS A 35 -0.157 -5.402 -1.702 1.00 0.00 C ATOM 507 CG HIS A 35 -1.564 -4.942 -1.473 1.00 0.00 C ATOM 508 ND1 HIS A 35 -2.615 -5.810 -1.269 1.00 0.00 N ATOM 509 CD2 HIS A 35 -2.090 -3.696 -1.415 1.00 0.00 C ATOM 510 CE1 HIS A 35 -3.727 -5.119 -1.097 1.00 0.00 C ATOM 511 NE2 HIS A 35 -3.436 -3.833 -1.181 1.00 0.00 N ATOM 0 H HIS A 35 0.635 -3.950 0.179 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.100 -6.741 -0.024 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.431 -4.569 -2.088 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.157 -6.175 -2.470 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -2.545 -6.827 -1.253 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.551 -2.767 -1.531 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.708 -5.534 -0.918 1.00 0.00 H new ATOM 519 N THR A 36 2.781 -5.686 -1.284 1.00 0.00 N ATOM 520 CA THR A 36 4.119 -6.122 -1.665 1.00 0.00 C ATOM 521 C THR A 36 5.183 -5.188 -1.099 1.00 0.00 C ATOM 522 O THR A 36 4.995 -3.973 -1.052 1.00 0.00 O ATOM 523 CB THR A 36 4.273 -6.190 -3.196 1.00 0.00 C ATOM 524 OG1 THR A 36 5.585 -6.653 -3.536 1.00 0.00 O ATOM 525 CG2 THR A 36 4.033 -4.826 -3.825 1.00 0.00 C ATOM 0 H THR A 36 2.607 -4.690 -1.421 1.00 0.00 H new ATOM 0 HA THR A 36 4.257 -7.120 -1.249 1.00 0.00 H new ATOM 0 HB THR A 36 3.530 -6.887 -3.583 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.675 -6.695 -4.511 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.147 -4.899 -4.907 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.024 -4.489 -3.589 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.756 -4.111 -3.431 1.00 0.00 H new ATOM 533 N GLY A 37 6.302 -5.765 -0.670 1.00 0.00 N ATOM 534 CA GLY A 37 7.380 -4.968 -0.113 1.00 0.00 C ATOM 535 C GLY A 37 7.990 -5.601 1.122 1.00 0.00 C ATOM 536 O GLY A 37 9.199 -5.820 1.183 1.00 0.00 O ATOM 0 H GLY A 37 6.481 -6.769 -0.698 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.154 -4.832 -0.868 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.002 -3.977 0.139 1.00 0.00 H new ATOM 540 N GLY A 38 7.150 -5.895 2.110 1.00 0.00 N ATOM 541 CA GLY A 38 7.633 -6.502 3.337 1.00 0.00 C ATOM 542 C GLY A 38 8.656 -7.591 3.082 1.00 0.00 C ATOM 543 O GLY A 38 9.861 -7.351 3.156 1.00 0.00 O ATOM 0 H GLY A 38 6.145 -5.724 2.083 1.00 0.00 H new ATOM 0 HA2 GLY A 38 8.076 -5.733 3.969 1.00 0.00 H new ATOM 0 HA3 GLY A 38 6.791 -6.921 3.887 1.00 0.00 H new ATOM 547 N LYS A 39 8.175 -8.793 2.783 1.00 0.00 N ATOM 548 CA LYS A 39 9.055 -9.925 2.516 1.00 0.00 C ATOM 549 C LYS A 39 10.200 -9.518 1.594 1.00 0.00 C ATOM 550 O LYS A 39 10.038 -8.704 0.685 1.00 0.00 O ATOM 551 CB LYS A 39 8.265 -11.075 1.889 1.00 0.00 C ATOM 552 CG LYS A 39 7.351 -11.791 2.869 1.00 0.00 C ATOM 553 CD LYS A 39 6.847 -13.107 2.302 1.00 0.00 C ATOM 554 CE LYS A 39 6.098 -13.915 3.350 1.00 0.00 C ATOM 555 NZ LYS A 39 6.976 -14.292 4.492 1.00 0.00 N ATOM 0 H LYS A 39 7.180 -9.009 2.719 1.00 0.00 H new ATOM 0 HA LYS A 39 9.476 -10.257 3.465 1.00 0.00 H new ATOM 0 HB2 LYS A 39 7.667 -10.687 1.065 1.00 0.00 H new ATOM 0 HB3 LYS A 39 8.964 -11.796 1.464 1.00 0.00 H new ATOM 0 HG2 LYS A 39 7.888 -11.976 3.799 1.00 0.00 H new ATOM 0 HG3 LYS A 39 6.503 -11.150 3.112 1.00 0.00 H new ATOM 0 HD2 LYS A 39 6.190 -12.911 1.454 1.00 0.00 H new ATOM 0 HD3 LYS A 39 7.689 -13.688 1.926 1.00 0.00 H new ATOM 0 HE2 LYS A 39 5.252 -13.336 3.719 1.00 0.00 H new ATOM 0 HE3 LYS A 39 5.692 -14.816 2.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 6.541 -15.075 5.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 7.905 -14.591 4.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 7.096 -13.474 5.122 1.00 0.00 H new ATOM 569 N PRO A 40 11.386 -10.098 1.830 1.00 0.00 N ATOM 570 CA PRO A 40 12.581 -9.813 1.030 1.00 0.00 C ATOM 571 C PRO A 40 12.478 -10.373 -0.384 1.00 0.00 C ATOM 572 O PRO A 40 12.840 -11.523 -0.635 1.00 0.00 O ATOM 573 CB PRO A 40 13.701 -10.513 1.803 1.00 0.00 C ATOM 574 CG PRO A 40 13.019 -11.604 2.554 1.00 0.00 C ATOM 575 CD PRO A 40 11.652 -11.078 2.897 1.00 0.00 C ATOM 0 HA PRO A 40 12.739 -8.742 0.901 1.00 0.00 H new ATOM 0 HB2 PRO A 40 14.459 -10.911 1.128 1.00 0.00 H new ATOM 0 HB3 PRO A 40 14.206 -9.823 2.479 1.00 0.00 H new ATOM 0 HG2 PRO A 40 12.949 -12.509 1.950 1.00 0.00 H new ATOM 0 HG3 PRO A 40 13.575 -11.864 3.455 1.00 0.00 H new ATOM 0 HD2 PRO A 40 10.906 -11.873 2.907 1.00 0.00 H new ATOM 0 HD3 PRO A 40 11.636 -10.613 3.883 1.00 0.00 H new ATOM 583 N SER A 41 11.983 -9.554 -1.306 1.00 0.00 N ATOM 584 CA SER A 41 11.830 -9.969 -2.696 1.00 0.00 C ATOM 585 C SER A 41 13.083 -10.685 -3.190 1.00 0.00 C ATOM 586 O SER A 41 13.035 -11.454 -4.149 1.00 0.00 O ATOM 587 CB SER A 41 11.537 -8.758 -3.583 1.00 0.00 C ATOM 588 OG SER A 41 12.573 -7.795 -3.491 1.00 0.00 O ATOM 0 H SER A 41 11.681 -8.599 -1.116 1.00 0.00 H new ATOM 0 HA SER A 41 10.991 -10.662 -2.752 1.00 0.00 H new ATOM 0 HB2 SER A 41 11.427 -9.080 -4.618 1.00 0.00 H new ATOM 0 HB3 SER A 41 10.590 -8.307 -3.287 1.00 0.00 H new ATOM 0 HG SER A 41 12.362 -7.032 -4.069 1.00 0.00 H new ATOM 594 N GLY A 42 14.206 -10.424 -2.527 1.00 0.00 N ATOM 595 CA GLY A 42 15.457 -11.050 -2.913 1.00 0.00 C ATOM 596 C GLY A 42 16.444 -10.060 -3.498 1.00 0.00 C ATOM 597 O GLY A 42 16.110 -9.262 -4.374 1.00 0.00 O ATOM 0 H GLY A 42 14.271 -9.791 -1.730 1.00 0.00 H new ATOM 0 HA2 GLY A 42 15.903 -11.531 -2.042 1.00 0.00 H new ATOM 0 HA3 GLY A 42 15.257 -11.834 -3.643 1.00 0.00 H new ATOM 601 N PRO A 43 17.693 -10.104 -3.009 1.00 0.00 N ATOM 602 CA PRO A 43 18.757 -9.209 -3.475 1.00 0.00 C ATOM 603 C PRO A 43 19.199 -9.527 -4.900 1.00 0.00 C ATOM 604 O PRO A 43 20.014 -10.422 -5.122 1.00 0.00 O ATOM 605 CB PRO A 43 19.898 -9.473 -2.490 1.00 0.00 C ATOM 606 CG PRO A 43 19.655 -10.855 -1.989 1.00 0.00 C ATOM 607 CD PRO A 43 18.162 -11.029 -1.965 1.00 0.00 C ATOM 0 HA PRO A 43 18.432 -8.169 -3.504 1.00 0.00 H new ATOM 0 HB2 PRO A 43 20.869 -9.394 -2.979 1.00 0.00 H new ATOM 0 HB3 PRO A 43 19.892 -8.750 -1.675 1.00 0.00 H new ATOM 0 HG2 PRO A 43 20.124 -11.594 -2.639 1.00 0.00 H new ATOM 0 HG3 PRO A 43 20.080 -10.990 -0.994 1.00 0.00 H new ATOM 0 HD2 PRO A 43 17.874 -12.058 -2.181 1.00 0.00 H new ATOM 0 HD3 PRO A 43 17.744 -10.779 -0.990 1.00 0.00 H new ATOM 615 N SER A 44 18.656 -8.787 -5.861 1.00 0.00 N ATOM 616 CA SER A 44 18.992 -8.992 -7.265 1.00 0.00 C ATOM 617 C SER A 44 19.706 -7.771 -7.837 1.00 0.00 C ATOM 618 O SER A 44 19.096 -6.941 -8.511 1.00 0.00 O ATOM 619 CB SER A 44 17.729 -9.285 -8.077 1.00 0.00 C ATOM 620 OG SER A 44 17.236 -10.585 -7.802 1.00 0.00 O ATOM 0 H SER A 44 17.982 -8.040 -5.693 1.00 0.00 H new ATOM 0 HA SER A 44 19.664 -9.848 -7.330 1.00 0.00 H new ATOM 0 HB2 SER A 44 16.963 -8.545 -7.844 1.00 0.00 H new ATOM 0 HB3 SER A 44 17.947 -9.193 -9.141 1.00 0.00 H new ATOM 0 HG SER A 44 16.428 -10.747 -8.332 1.00 0.00 H new ATOM 626 N SER A 45 21.002 -7.668 -7.563 1.00 0.00 N ATOM 627 CA SER A 45 21.800 -6.547 -8.046 1.00 0.00 C ATOM 628 C SER A 45 22.491 -6.899 -9.359 1.00 0.00 C ATOM 629 O SER A 45 23.388 -7.740 -9.396 1.00 0.00 O ATOM 630 CB SER A 45 22.841 -6.146 -6.999 1.00 0.00 C ATOM 631 OG SER A 45 23.345 -4.846 -7.253 1.00 0.00 O ATOM 0 H SER A 45 21.523 -8.348 -7.009 1.00 0.00 H new ATOM 0 HA SER A 45 21.131 -5.705 -8.222 1.00 0.00 H new ATOM 0 HB2 SER A 45 22.393 -6.178 -6.006 1.00 0.00 H new ATOM 0 HB3 SER A 45 23.661 -6.864 -7.003 1.00 0.00 H new ATOM 0 HG SER A 45 24.007 -4.612 -6.569 1.00 0.00 H new ATOM 637 N GLY A 46 22.067 -6.247 -10.438 1.00 0.00 N ATOM 638 CA GLY A 46 22.655 -6.503 -11.739 1.00 0.00 C ATOM 639 C GLY A 46 23.566 -5.381 -12.195 1.00 0.00 C ATOM 640 O GLY A 46 24.371 -5.593 -13.101 1.00 0.00 O ATOM 0 H GLY A 46 21.326 -5.546 -10.433 1.00 0.00 H new ATOM 0 HA2 GLY A 46 23.221 -7.434 -11.702 1.00 0.00 H new ATOM 0 HA3 GLY A 46 21.861 -6.642 -12.472 1.00 0.00 H new TER 644 GLY A 46 HETATM 645 ZN ZN A 201 -4.737 -1.907 -1.187 1.00 0.00 ZN