USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 314 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 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 176:sc= 0 (180deg=-0.0351) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0.00301 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 40:sc= 0.195 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -124:sc= 1.21 (180deg=-0.862) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN :FLIP amide:sc= -0.0215 F(o=-1.2!,f=-0.021) USER MOD Single : A 32 HIS : no HE2:sc= -1.25 K(o=-1.2,f=-3.3!) USER MOD Single : A 33 LYS NZ :NH3+ 153:sc= -0.143 (180deg=-0.72) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.246 USER MOD Single : A 39 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0199) 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 -15.563 11.595 12.966 1.00 0.00 N ATOM 2 CA GLY A 1 -15.772 11.840 11.551 1.00 0.00 C ATOM 3 C GLY A 1 -15.831 13.319 11.222 1.00 0.00 C ATOM 4 O GLY A 1 -16.662 13.751 10.423 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.598 10.572 13.150 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.634 11.966 13.249 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.308 12.071 13.514 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.966 11.376 10.982 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.700 11.363 11.236 1.00 0.00 H new ATOM 8 N SER A 2 -14.948 14.097 11.839 1.00 0.00 N ATOM 9 CA SER A 2 -14.907 15.537 11.612 1.00 0.00 C ATOM 10 C SER A 2 -13.568 16.119 12.054 1.00 0.00 C ATOM 11 O SER A 2 -13.046 15.769 13.112 1.00 0.00 O ATOM 12 CB SER A 2 -16.048 16.226 12.363 1.00 0.00 C ATOM 13 OG SER A 2 -15.921 16.044 13.762 1.00 0.00 O ATOM 0 H SER A 2 -14.251 13.754 12.500 1.00 0.00 H new ATOM 0 HA SER A 2 -15.026 15.715 10.543 1.00 0.00 H new ATOM 0 HB2 SER A 2 -16.050 17.291 12.130 1.00 0.00 H new ATOM 0 HB3 SER A 2 -17.004 15.825 12.026 1.00 0.00 H new ATOM 0 HG SER A 2 -16.661 16.495 14.219 1.00 0.00 H new ATOM 19 N SER A 3 -13.017 17.009 11.235 1.00 0.00 N ATOM 20 CA SER A 3 -11.737 17.637 11.538 1.00 0.00 C ATOM 21 C SER A 3 -11.532 18.889 10.690 1.00 0.00 C ATOM 22 O SER A 3 -12.242 19.112 9.711 1.00 0.00 O ATOM 23 CB SER A 3 -10.592 16.652 11.299 1.00 0.00 C ATOM 24 OG SER A 3 -10.416 16.400 9.915 1.00 0.00 O ATOM 0 H SER A 3 -13.437 17.311 10.356 1.00 0.00 H new ATOM 0 HA SER A 3 -11.743 17.928 12.589 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.670 17.053 11.719 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.799 15.716 11.819 1.00 0.00 H new ATOM 0 HG SER A 3 -9.677 15.769 9.789 1.00 0.00 H new ATOM 30 N GLY A 4 -10.553 19.703 11.074 1.00 0.00 N ATOM 31 CA GLY A 4 -10.271 20.922 10.339 1.00 0.00 C ATOM 32 C GLY A 4 -10.409 20.741 8.841 1.00 0.00 C ATOM 33 O GLY A 4 -11.390 21.184 8.243 1.00 0.00 O ATOM 0 H GLY A 4 -9.951 19.540 11.881 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.950 21.708 10.671 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.259 21.256 10.570 1.00 0.00 H new ATOM 37 N SER A 5 -9.424 20.090 8.231 1.00 0.00 N ATOM 38 CA SER A 5 -9.438 19.856 6.792 1.00 0.00 C ATOM 39 C SER A 5 -10.264 18.620 6.450 1.00 0.00 C ATOM 40 O SER A 5 -10.723 17.901 7.338 1.00 0.00 O ATOM 41 CB SER A 5 -8.010 19.690 6.267 1.00 0.00 C ATOM 42 OG SER A 5 -7.307 18.705 7.005 1.00 0.00 O ATOM 0 H SER A 5 -8.606 19.715 8.711 1.00 0.00 H new ATOM 0 HA SER A 5 -9.896 20.721 6.313 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.037 19.410 5.214 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.483 20.642 6.331 1.00 0.00 H new ATOM 0 HG SER A 5 -6.398 18.616 6.649 1.00 0.00 H new ATOM 48 N SER A 6 -10.450 18.380 5.156 1.00 0.00 N ATOM 49 CA SER A 6 -11.224 17.233 4.695 1.00 0.00 C ATOM 50 C SER A 6 -10.320 16.197 4.034 1.00 0.00 C ATOM 51 O SER A 6 -9.978 16.315 2.858 1.00 0.00 O ATOM 52 CB SER A 6 -12.306 17.684 3.712 1.00 0.00 C ATOM 53 OG SER A 6 -13.390 18.294 4.390 1.00 0.00 O ATOM 0 H SER A 6 -10.076 18.964 4.408 1.00 0.00 H new ATOM 0 HA SER A 6 -11.699 16.774 5.562 1.00 0.00 H new ATOM 0 HB2 SER A 6 -11.880 18.386 2.995 1.00 0.00 H new ATOM 0 HB3 SER A 6 -12.665 16.826 3.143 1.00 0.00 H new ATOM 0 HG SER A 6 -14.067 18.575 3.739 1.00 0.00 H new ATOM 59 N GLY A 7 -9.935 15.181 4.801 1.00 0.00 N ATOM 60 CA GLY A 7 -9.074 14.138 4.274 1.00 0.00 C ATOM 61 C GLY A 7 -7.608 14.398 4.559 1.00 0.00 C ATOM 62 O GLY A 7 -7.196 15.545 4.739 1.00 0.00 O ATOM 0 H GLY A 7 -10.204 15.062 5.778 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.361 13.180 4.708 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.223 14.058 3.197 1.00 0.00 H new ATOM 66 N THR A 8 -6.817 13.331 4.603 1.00 0.00 N ATOM 67 CA THR A 8 -5.389 13.448 4.871 1.00 0.00 C ATOM 68 C THR A 8 -4.576 12.600 3.900 1.00 0.00 C ATOM 69 O THR A 8 -4.798 11.396 3.775 1.00 0.00 O ATOM 70 CB THR A 8 -5.052 13.023 6.313 1.00 0.00 C ATOM 71 OG1 THR A 8 -5.564 11.710 6.569 1.00 0.00 O ATOM 72 CG2 THR A 8 -5.636 14.005 7.317 1.00 0.00 C ATOM 0 H THR A 8 -7.141 12.375 4.456 1.00 0.00 H new ATOM 0 HA THR A 8 -5.127 14.498 4.739 1.00 0.00 H new ATOM 0 HB THR A 8 -3.968 13.018 6.423 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.434 11.148 5.777 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.385 13.684 8.328 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.222 14.997 7.138 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.720 14.038 7.205 1.00 0.00 H new ATOM 80 N GLY A 9 -3.632 13.237 3.213 1.00 0.00 N ATOM 81 CA GLY A 9 -2.799 12.524 2.262 1.00 0.00 C ATOM 82 C GLY A 9 -2.584 13.305 0.981 1.00 0.00 C ATOM 83 O GLY A 9 -2.657 12.747 -0.113 1.00 0.00 O ATOM 0 H GLY A 9 -3.430 14.233 3.298 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.833 12.309 2.719 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.261 11.565 2.026 1.00 0.00 H new ATOM 87 N GLU A 10 -2.319 14.601 1.117 1.00 0.00 N ATOM 88 CA GLU A 10 -2.096 15.460 -0.040 1.00 0.00 C ATOM 89 C GLU A 10 -0.880 14.994 -0.837 1.00 0.00 C ATOM 90 O GLU A 10 -0.877 15.035 -2.067 1.00 0.00 O ATOM 91 CB GLU A 10 -1.903 16.911 0.404 1.00 0.00 C ATOM 92 CG GLU A 10 -0.586 17.159 1.118 1.00 0.00 C ATOM 93 CD GLU A 10 -0.574 18.470 1.881 1.00 0.00 C ATOM 94 OE1 GLU A 10 -1.173 18.524 2.975 1.00 0.00 O ATOM 95 OE2 GLU A 10 0.035 19.440 1.385 1.00 0.00 O ATOM 0 H GLU A 10 -2.254 15.078 2.016 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.975 15.398 -0.682 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.961 17.560 -0.470 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.723 17.192 1.065 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.392 16.339 1.809 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.224 17.160 0.389 1.00 0.00 H new ATOM 102 N LYS A 11 0.151 14.553 -0.126 1.00 0.00 N ATOM 103 CA LYS A 11 1.374 14.078 -0.764 1.00 0.00 C ATOM 104 C LYS A 11 1.063 13.381 -2.084 1.00 0.00 C ATOM 105 O LYS A 11 0.291 12.424 -2.141 1.00 0.00 O ATOM 106 CB LYS A 11 2.121 13.121 0.168 1.00 0.00 C ATOM 107 CG LYS A 11 3.113 13.815 1.085 1.00 0.00 C ATOM 108 CD LYS A 11 2.459 14.251 2.386 1.00 0.00 C ATOM 109 CE LYS A 11 1.887 15.656 2.278 1.00 0.00 C ATOM 110 NZ LYS A 11 2.922 16.697 2.527 1.00 0.00 N ATOM 0 H LYS A 11 0.165 14.514 0.893 1.00 0.00 H new ATOM 0 HA LYS A 11 2.006 14.942 -0.970 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.396 12.579 0.775 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.650 12.382 -0.433 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.942 13.142 1.301 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.532 14.684 0.578 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.664 13.552 2.647 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.192 14.216 3.192 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.460 15.799 1.285 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.074 15.773 2.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.492 17.640 2.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.312 16.577 3.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.686 16.602 1.827 1.00 0.00 H new ATOM 124 N PRO A 12 1.679 13.868 -3.171 1.00 0.00 N ATOM 125 CA PRO A 12 1.485 13.305 -4.510 1.00 0.00 C ATOM 126 C PRO A 12 2.113 11.923 -4.654 1.00 0.00 C ATOM 127 O PRO A 12 1.530 11.025 -5.264 1.00 0.00 O ATOM 128 CB PRO A 12 2.190 14.310 -5.424 1.00 0.00 C ATOM 129 CG PRO A 12 3.211 14.960 -4.555 1.00 0.00 C ATOM 130 CD PRO A 12 2.613 15.007 -3.177 1.00 0.00 C ATOM 0 HA PRO A 12 0.430 13.164 -4.743 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.654 13.813 -6.276 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.488 15.041 -5.825 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.142 14.394 -4.557 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.446 15.962 -4.913 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.375 14.906 -2.405 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.098 15.950 -2.995 1.00 0.00 H new ATOM 138 N PHE A 13 3.304 11.757 -4.089 1.00 0.00 N ATOM 139 CA PHE A 13 4.011 10.483 -4.155 1.00 0.00 C ATOM 140 C PHE A 13 3.411 9.477 -3.179 1.00 0.00 C ATOM 141 O PHE A 13 3.154 9.797 -2.018 1.00 0.00 O ATOM 142 CB PHE A 13 5.497 10.684 -3.850 1.00 0.00 C ATOM 143 CG PHE A 13 6.219 11.492 -4.890 1.00 0.00 C ATOM 144 CD1 PHE A 13 6.465 10.965 -6.147 1.00 0.00 C ATOM 145 CD2 PHE A 13 6.651 12.778 -4.610 1.00 0.00 C ATOM 146 CE1 PHE A 13 7.131 11.706 -7.106 1.00 0.00 C ATOM 147 CE2 PHE A 13 7.317 13.524 -5.565 1.00 0.00 C ATOM 148 CZ PHE A 13 7.556 12.987 -6.815 1.00 0.00 C ATOM 0 H PHE A 13 3.800 12.489 -3.580 1.00 0.00 H new ATOM 0 HA PHE A 13 3.905 10.089 -5.166 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.598 11.178 -2.883 1.00 0.00 H new ATOM 0 HB3 PHE A 13 5.977 9.709 -3.761 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.133 9.964 -6.381 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.466 13.203 -3.635 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.319 11.283 -8.082 1.00 0.00 H new ATOM 0 HE2 PHE A 13 7.650 14.525 -5.334 1.00 0.00 H new ATOM 0 HZ PHE A 13 8.074 13.568 -7.563 1.00 0.00 H new ATOM 158 N LYS A 14 3.189 8.257 -3.657 1.00 0.00 N ATOM 159 CA LYS A 14 2.620 7.201 -2.828 1.00 0.00 C ATOM 160 C LYS A 14 3.133 5.832 -3.262 1.00 0.00 C ATOM 161 O LYS A 14 3.287 5.565 -4.455 1.00 0.00 O ATOM 162 CB LYS A 14 1.091 7.233 -2.905 1.00 0.00 C ATOM 163 CG LYS A 14 0.490 8.568 -2.503 1.00 0.00 C ATOM 164 CD LYS A 14 -1.000 8.620 -2.797 1.00 0.00 C ATOM 165 CE LYS A 14 -1.816 8.044 -1.650 1.00 0.00 C ATOM 166 NZ LYS A 14 -2.022 6.577 -1.797 1.00 0.00 N ATOM 0 H LYS A 14 3.395 7.975 -4.615 1.00 0.00 H new ATOM 0 HA LYS A 14 2.930 7.375 -1.798 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.782 6.997 -3.923 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.687 6.453 -2.260 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.658 8.738 -1.440 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.996 9.372 -3.038 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.301 9.652 -2.976 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.211 8.064 -3.710 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.309 8.247 -0.706 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.784 8.544 -1.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.040 6.366 -1.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.616 6.258 -2.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.553 6.080 -1.013 1.00 0.00 H new ATOM 180 N CYS A 15 3.394 4.967 -2.288 1.00 0.00 N ATOM 181 CA CYS A 15 3.889 3.625 -2.569 1.00 0.00 C ATOM 182 C CYS A 15 2.863 2.822 -3.364 1.00 0.00 C ATOM 183 O CYS A 15 1.682 2.787 -3.017 1.00 0.00 O ATOM 184 CB CYS A 15 4.222 2.898 -1.265 1.00 0.00 C ATOM 185 SG CYS A 15 5.023 1.279 -1.500 1.00 0.00 S ATOM 0 H CYS A 15 3.271 5.172 -1.296 1.00 0.00 H new ATOM 0 HA CYS A 15 4.795 3.717 -3.167 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.876 3.531 -0.665 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.304 2.758 -0.695 1.00 0.00 H new ATOM 190 N VAL A 16 3.322 2.178 -4.432 1.00 0.00 N ATOM 191 CA VAL A 16 2.446 1.374 -5.276 1.00 0.00 C ATOM 192 C VAL A 16 2.178 0.011 -4.649 1.00 0.00 C ATOM 193 O VAL A 16 1.614 -0.876 -5.288 1.00 0.00 O ATOM 194 CB VAL A 16 3.048 1.172 -6.679 1.00 0.00 C ATOM 195 CG1 VAL A 16 4.258 0.252 -6.613 1.00 0.00 C ATOM 196 CG2 VAL A 16 2.000 0.621 -7.634 1.00 0.00 C ATOM 0 H VAL A 16 4.296 2.197 -4.734 1.00 0.00 H new ATOM 0 HA VAL A 16 1.507 1.920 -5.367 1.00 0.00 H new ATOM 0 HB VAL A 16 3.378 2.140 -7.057 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.670 0.121 -7.613 1.00 0.00 H new ATOM 0 HG12 VAL A 16 5.015 0.692 -5.964 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.957 -0.717 -6.215 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.443 0.484 -8.621 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.638 -0.338 -7.263 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.167 1.321 -7.704 1.00 0.00 H new ATOM 206 N GLU A 17 2.586 -0.147 -3.393 1.00 0.00 N ATOM 207 CA GLU A 17 2.389 -1.404 -2.680 1.00 0.00 C ATOM 208 C GLU A 17 1.430 -1.219 -1.508 1.00 0.00 C ATOM 209 O GLU A 17 0.587 -2.077 -1.239 1.00 0.00 O ATOM 210 CB GLU A 17 3.729 -1.944 -2.176 1.00 0.00 C ATOM 211 CG GLU A 17 4.731 -2.218 -3.285 1.00 0.00 C ATOM 212 CD GLU A 17 4.365 -3.433 -4.115 1.00 0.00 C ATOM 213 OE1 GLU A 17 3.720 -4.352 -3.568 1.00 0.00 O ATOM 214 OE2 GLU A 17 4.724 -3.465 -5.311 1.00 0.00 O ATOM 0 H GLU A 17 3.054 0.578 -2.849 1.00 0.00 H new ATOM 0 HA GLU A 17 1.953 -2.123 -3.374 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.160 -1.227 -1.477 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.554 -2.865 -1.620 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.796 -1.345 -3.935 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.719 -2.365 -2.849 1.00 0.00 H new ATOM 221 N CYS A 18 1.563 -0.095 -0.812 1.00 0.00 N ATOM 222 CA CYS A 18 0.711 0.203 0.332 1.00 0.00 C ATOM 223 C CYS A 18 -0.043 1.514 0.122 1.00 0.00 C ATOM 224 O CYS A 18 -1.137 1.705 0.652 1.00 0.00 O ATOM 225 CB CYS A 18 1.546 0.282 1.611 1.00 0.00 C ATOM 226 SG CYS A 18 2.910 1.487 1.535 1.00 0.00 S ATOM 0 H CYS A 18 2.254 0.625 -1.021 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.016 -0.603 0.431 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.892 0.541 2.444 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.958 -0.704 1.825 1.00 0.00 H new ATOM 231 N GLY A 19 0.551 2.413 -0.656 1.00 0.00 N ATOM 232 CA GLY A 19 -0.077 3.694 -0.923 1.00 0.00 C ATOM 233 C GLY A 19 0.368 4.771 0.045 1.00 0.00 C ATOM 234 O GLY A 19 -0.339 5.756 0.258 1.00 0.00 O ATOM 0 H GLY A 19 1.456 2.277 -1.106 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.158 4.005 -1.941 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.160 3.583 -0.866 1.00 0.00 H new ATOM 238 N LYS A 20 1.543 4.585 0.636 1.00 0.00 N ATOM 239 CA LYS A 20 2.083 5.548 1.588 1.00 0.00 C ATOM 240 C LYS A 20 2.062 6.958 1.007 1.00 0.00 C ATOM 241 O LYS A 20 1.562 7.178 -0.096 1.00 0.00 O ATOM 242 CB LYS A 20 3.514 5.166 1.975 1.00 0.00 C ATOM 243 CG LYS A 20 3.806 5.329 3.457 1.00 0.00 C ATOM 244 CD LYS A 20 5.290 5.187 3.751 1.00 0.00 C ATOM 245 CE LYS A 20 5.533 4.694 5.169 1.00 0.00 C ATOM 246 NZ LYS A 20 5.666 5.821 6.133 1.00 0.00 N ATOM 0 H LYS A 20 2.140 3.775 0.472 1.00 0.00 H new ATOM 0 HA LYS A 20 1.455 5.532 2.479 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.695 4.130 1.689 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.212 5.780 1.406 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.460 6.307 3.792 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.249 4.582 4.023 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.738 4.491 3.041 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.784 6.148 3.609 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.709 4.049 5.475 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.438 4.087 5.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.831 5.443 7.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.468 6.422 5.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.793 6.385 6.130 1.00 0.00 H new ATOM 260 N GLY A 21 2.609 7.911 1.756 1.00 0.00 N ATOM 261 CA GLY A 21 2.643 9.287 1.298 1.00 0.00 C ATOM 262 C GLY A 21 4.016 9.913 1.444 1.00 0.00 C ATOM 263 O GLY A 21 4.541 10.023 2.552 1.00 0.00 O ATOM 0 H GLY A 21 3.029 7.754 2.672 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.339 9.326 0.252 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.918 9.873 1.863 1.00 0.00 H new ATOM 267 N PHE A 22 4.600 10.323 0.323 1.00 0.00 N ATOM 268 CA PHE A 22 5.921 10.939 0.330 1.00 0.00 C ATOM 269 C PHE A 22 5.869 12.347 -0.256 1.00 0.00 C ATOM 270 O PHE A 22 4.813 12.814 -0.683 1.00 0.00 O ATOM 271 CB PHE A 22 6.911 10.082 -0.461 1.00 0.00 C ATOM 272 CG PHE A 22 6.924 8.640 -0.042 1.00 0.00 C ATOM 273 CD1 PHE A 22 5.910 7.781 -0.435 1.00 0.00 C ATOM 274 CD2 PHE A 22 7.950 8.143 0.746 1.00 0.00 C ATOM 275 CE1 PHE A 22 5.919 6.453 -0.051 1.00 0.00 C ATOM 276 CE2 PHE A 22 7.965 6.816 1.133 1.00 0.00 C ATOM 277 CZ PHE A 22 6.947 5.970 0.735 1.00 0.00 C ATOM 0 H PHE A 22 4.179 10.240 -0.602 1.00 0.00 H new ATOM 0 HA PHE A 22 6.256 11.008 1.365 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.665 10.142 -1.521 1.00 0.00 H new ATOM 0 HB3 PHE A 22 7.913 10.495 -0.343 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.103 8.154 -1.049 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.747 8.800 1.061 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.123 5.794 -0.365 1.00 0.00 H new ATOM 0 HE2 PHE A 22 8.771 6.441 1.746 1.00 0.00 H new ATOM 0 HZ PHE A 22 6.955 4.933 1.038 1.00 0.00 H new ATOM 287 N SER A 23 7.016 13.018 -0.271 1.00 0.00 N ATOM 288 CA SER A 23 7.101 14.375 -0.800 1.00 0.00 C ATOM 289 C SER A 23 8.132 14.457 -1.922 1.00 0.00 C ATOM 290 O SER A 23 8.132 15.401 -2.712 1.00 0.00 O ATOM 291 CB SER A 23 7.465 15.358 0.314 1.00 0.00 C ATOM 292 OG SER A 23 7.062 16.675 -0.016 1.00 0.00 O ATOM 0 H SER A 23 7.899 12.645 0.077 1.00 0.00 H new ATOM 0 HA SER A 23 6.125 14.642 -1.206 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.988 15.051 1.245 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.541 15.336 0.485 1.00 0.00 H new ATOM 0 HG SER A 23 7.305 17.284 0.713 1.00 0.00 H new ATOM 298 N ARG A 24 9.009 13.460 -1.985 1.00 0.00 N ATOM 299 CA ARG A 24 10.046 13.419 -3.009 1.00 0.00 C ATOM 300 C ARG A 24 10.100 12.046 -3.673 1.00 0.00 C ATOM 301 O ARG A 24 9.708 11.042 -3.079 1.00 0.00 O ATOM 302 CB ARG A 24 11.408 13.756 -2.399 1.00 0.00 C ATOM 303 CG ARG A 24 12.581 13.412 -3.302 1.00 0.00 C ATOM 304 CD ARG A 24 13.909 13.608 -2.588 1.00 0.00 C ATOM 305 NE ARG A 24 14.133 12.596 -1.560 1.00 0.00 N ATOM 306 CZ ARG A 24 15.241 12.521 -0.831 1.00 0.00 C ATOM 307 NH1 ARG A 24 16.220 13.396 -1.015 1.00 0.00 N ATOM 308 NH2 ARG A 24 15.370 11.571 0.086 1.00 0.00 N ATOM 0 H ARG A 24 9.022 12.670 -1.339 1.00 0.00 H new ATOM 0 HA ARG A 24 9.802 14.162 -3.768 1.00 0.00 H new ATOM 0 HB2 ARG A 24 11.439 14.820 -2.166 1.00 0.00 H new ATOM 0 HB3 ARG A 24 11.517 13.220 -1.456 1.00 0.00 H new ATOM 0 HG2 ARG A 24 12.495 12.378 -3.635 1.00 0.00 H new ATOM 0 HG3 ARG A 24 12.550 14.037 -4.194 1.00 0.00 H new ATOM 0 HD2 ARG A 24 14.720 13.572 -3.315 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.933 14.598 -2.133 1.00 0.00 H new ATOM 0 HE ARG A 24 13.398 11.909 -1.392 1.00 0.00 H new ATOM 0 HH11 ARG A 24 16.123 14.129 -1.718 1.00 0.00 H new ATOM 0 HH12 ARG A 24 17.070 13.336 -0.454 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.618 10.897 0.232 1.00 0.00 H new ATOM 0 HH22 ARG A 24 16.221 11.514 0.645 1.00 0.00 H new ATOM 322 N ARG A 25 10.587 12.011 -4.910 1.00 0.00 N ATOM 323 CA ARG A 25 10.690 10.763 -5.655 1.00 0.00 C ATOM 324 C ARG A 25 11.531 9.743 -4.893 1.00 0.00 C ATOM 325 O ARG A 25 11.049 8.666 -4.540 1.00 0.00 O ATOM 326 CB ARG A 25 11.303 11.017 -7.034 1.00 0.00 C ATOM 327 CG ARG A 25 10.277 11.353 -8.104 1.00 0.00 C ATOM 328 CD ARG A 25 10.866 12.256 -9.176 1.00 0.00 C ATOM 329 NE ARG A 25 9.870 12.649 -10.169 1.00 0.00 N ATOM 330 CZ ARG A 25 9.479 11.864 -11.167 1.00 0.00 C ATOM 331 NH1 ARG A 25 9.996 10.650 -11.303 1.00 0.00 N ATOM 332 NH2 ARG A 25 8.567 12.292 -12.031 1.00 0.00 N ATOM 0 H ARG A 25 10.916 12.833 -5.416 1.00 0.00 H new ATOM 0 HA ARG A 25 9.685 10.359 -5.780 1.00 0.00 H new ATOM 0 HB2 ARG A 25 12.019 11.836 -6.959 1.00 0.00 H new ATOM 0 HB3 ARG A 25 11.861 10.133 -7.343 1.00 0.00 H new ATOM 0 HG2 ARG A 25 9.912 10.433 -8.561 1.00 0.00 H new ATOM 0 HG3 ARG A 25 9.418 11.843 -7.645 1.00 0.00 H new ATOM 0 HD2 ARG A 25 11.284 13.148 -8.709 1.00 0.00 H new ATOM 0 HD3 ARG A 25 11.689 11.741 -9.672 1.00 0.00 H new ATOM 0 HE ARG A 25 9.452 13.576 -10.092 1.00 0.00 H new ATOM 0 HH11 ARG A 25 10.696 10.317 -10.640 1.00 0.00 H new ATOM 0 HH12 ARG A 25 9.694 10.050 -12.070 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.166 13.224 -11.929 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.267 11.689 -12.797 1.00 0.00 H new ATOM 346 N SER A 26 12.790 10.089 -4.644 1.00 0.00 N ATOM 347 CA SER A 26 13.699 9.201 -3.928 1.00 0.00 C ATOM 348 C SER A 26 13.063 8.702 -2.633 1.00 0.00 C ATOM 349 O SER A 26 13.180 7.528 -2.284 1.00 0.00 O ATOM 350 CB SER A 26 15.012 9.923 -3.619 1.00 0.00 C ATOM 351 OG SER A 26 16.086 9.005 -3.516 1.00 0.00 O ATOM 0 H SER A 26 13.204 10.977 -4.927 1.00 0.00 H new ATOM 0 HA SER A 26 13.906 8.342 -4.566 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.224 10.650 -4.403 1.00 0.00 H new ATOM 0 HB3 SER A 26 14.914 10.479 -2.687 1.00 0.00 H new ATOM 0 HG SER A 26 16.914 9.491 -3.320 1.00 0.00 H new ATOM 357 N ALA A 27 12.390 9.604 -1.926 1.00 0.00 N ATOM 358 CA ALA A 27 11.734 9.256 -0.672 1.00 0.00 C ATOM 359 C ALA A 27 10.781 8.080 -0.858 1.00 0.00 C ATOM 360 O ALA A 27 10.613 7.255 0.041 1.00 0.00 O ATOM 361 CB ALA A 27 10.988 10.459 -0.115 1.00 0.00 C ATOM 0 H ALA A 27 12.285 10.581 -2.200 1.00 0.00 H new ATOM 0 HA ALA A 27 12.503 8.957 0.040 1.00 0.00 H new ATOM 0 HB1 ALA A 27 10.503 10.185 0.822 1.00 0.00 H new ATOM 0 HB2 ALA A 27 11.691 11.272 0.065 1.00 0.00 H new ATOM 0 HB3 ALA A 27 10.234 10.784 -0.832 1.00 0.00 H new ATOM 367 N LEU A 28 10.159 8.010 -2.030 1.00 0.00 N ATOM 368 CA LEU A 28 9.221 6.934 -2.334 1.00 0.00 C ATOM 369 C LEU A 28 9.943 5.739 -2.948 1.00 0.00 C ATOM 370 O LEU A 28 9.508 4.598 -2.803 1.00 0.00 O ATOM 371 CB LEU A 28 8.135 7.433 -3.289 1.00 0.00 C ATOM 372 CG LEU A 28 7.439 6.364 -4.132 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.554 5.488 -3.258 1.00 0.00 C ATOM 374 CD2 LEU A 28 6.624 7.008 -5.243 1.00 0.00 C ATOM 0 H LEU A 28 10.287 8.684 -2.785 1.00 0.00 H new ATOM 0 HA LEU A 28 8.758 6.615 -1.400 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.378 7.956 -2.705 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.580 8.165 -3.963 1.00 0.00 H new ATOM 0 HG LEU A 28 8.203 5.734 -4.588 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.067 4.733 -3.875 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.163 4.998 -2.499 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.797 6.104 -2.773 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.136 6.232 -5.833 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.869 7.662 -4.808 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.283 7.592 -5.886 1.00 0.00 H new ATOM 386 N ASN A 29 11.050 6.010 -3.631 1.00 0.00 N ATOM 387 CA ASN A 29 11.835 4.957 -4.265 1.00 0.00 C ATOM 388 C ASN A 29 12.586 4.135 -3.222 1.00 0.00 C ATOM 389 O ASN A 29 12.790 2.933 -3.392 1.00 0.00 O ATOM 390 CB ASN A 29 12.824 5.560 -5.264 1.00 0.00 C ATOM 391 CG ASN A 29 12.160 5.952 -6.570 1.00 0.00 C ATOM 392 OD1 ASN A 29 11.910 7.245 -6.742 1.00 0.00 O flip ATOM 393 ND2 ASN A 29 11.875 5.102 -7.414 1.00 0.00 N flip ATOM 0 H ASN A 29 11.424 6.950 -3.760 1.00 0.00 H new ATOM 0 HA ASN A 29 11.149 4.297 -4.796 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.294 6.438 -4.821 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.618 4.840 -5.465 1.00 0.00 H new ATOM 0 HD21 ASN A 29 12.086 4.119 -7.239 1.00 0.00 H new ATOM 0 HD22 ASN A 29 11.428 5.381 -8.288 1.00 0.00 H new ATOM 400 N VAL A 30 12.995 4.792 -2.141 1.00 0.00 N ATOM 401 CA VAL A 30 13.722 4.123 -1.069 1.00 0.00 C ATOM 402 C VAL A 30 12.802 3.207 -0.270 1.00 0.00 C ATOM 403 O VAL A 30 13.200 2.116 0.142 1.00 0.00 O ATOM 404 CB VAL A 30 14.372 5.140 -0.112 1.00 0.00 C ATOM 405 CG1 VAL A 30 13.369 6.208 0.296 1.00 0.00 C ATOM 406 CG2 VAL A 30 14.938 4.434 1.111 1.00 0.00 C ATOM 0 H VAL A 30 12.835 5.787 -1.985 1.00 0.00 H new ATOM 0 HA VAL A 30 14.504 3.527 -1.540 1.00 0.00 H new ATOM 0 HB VAL A 30 15.194 5.629 -0.634 1.00 0.00 H new ATOM 0 HG11 VAL A 30 13.847 6.917 0.972 1.00 0.00 H new ATOM 0 HG12 VAL A 30 13.016 6.734 -0.591 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.524 5.740 0.800 1.00 0.00 H new ATOM 0 HG21 VAL A 30 15.393 5.168 1.776 1.00 0.00 H new ATOM 0 HG22 VAL A 30 14.135 3.917 1.636 1.00 0.00 H new ATOM 0 HG23 VAL A 30 15.691 3.711 0.798 1.00 0.00 H new ATOM 416 N HIS A 31 11.570 3.656 -0.054 1.00 0.00 N ATOM 417 CA HIS A 31 10.592 2.875 0.695 1.00 0.00 C ATOM 418 C HIS A 31 10.089 1.695 -0.132 1.00 0.00 C ATOM 419 O HIS A 31 9.517 0.747 0.405 1.00 0.00 O ATOM 420 CB HIS A 31 9.415 3.758 1.113 1.00 0.00 C ATOM 421 CG HIS A 31 8.232 2.984 1.608 1.00 0.00 C ATOM 422 ND1 HIS A 31 8.036 2.679 2.939 1.00 0.00 N ATOM 423 CD2 HIS A 31 7.179 2.454 0.943 1.00 0.00 C ATOM 424 CE1 HIS A 31 6.914 1.994 3.070 1.00 0.00 C ATOM 425 NE2 HIS A 31 6.375 1.844 1.874 1.00 0.00 N ATOM 0 H HIS A 31 11.225 4.556 -0.387 1.00 0.00 H new ATOM 0 HA HIS A 31 11.081 2.487 1.588 1.00 0.00 H new ATOM 0 HB2 HIS A 31 9.744 4.442 1.895 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.110 4.369 0.263 1.00 0.00 H new ATOM 0 HD1 HIS A 31 8.660 2.941 3.702 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.004 2.502 -0.122 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.507 1.620 3.998 1.00 0.00 H new ATOM 433 N HIS A 32 10.307 1.762 -1.442 1.00 0.00 N ATOM 434 CA HIS A 32 9.876 0.699 -2.343 1.00 0.00 C ATOM 435 C HIS A 32 10.680 -0.576 -2.104 1.00 0.00 C ATOM 436 O HIS A 32 10.141 -1.682 -2.158 1.00 0.00 O ATOM 437 CB HIS A 32 10.025 1.144 -3.798 1.00 0.00 C ATOM 438 CG HIS A 32 8.812 1.835 -4.341 1.00 0.00 C ATOM 439 ND1 HIS A 32 8.854 2.694 -5.418 1.00 0.00 N ATOM 440 CD2 HIS A 32 7.517 1.789 -3.948 1.00 0.00 C ATOM 441 CE1 HIS A 32 7.638 3.148 -5.665 1.00 0.00 C ATOM 442 NE2 HIS A 32 6.808 2.613 -4.787 1.00 0.00 N ATOM 0 H HIS A 32 10.779 2.540 -1.902 1.00 0.00 H new ATOM 0 HA HIS A 32 8.826 0.488 -2.140 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.881 1.814 -3.878 1.00 0.00 H new ATOM 0 HB3 HIS A 32 10.243 0.272 -4.415 1.00 0.00 H new ATOM 0 HD1 HIS A 32 9.693 2.941 -5.943 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.116 1.212 -3.128 1.00 0.00 H new ATOM 0 HE1 HIS A 32 7.368 3.839 -6.450 1.00 0.00 H new ATOM 450 N LYS A 33 11.972 -0.414 -1.839 1.00 0.00 N ATOM 451 CA LYS A 33 12.850 -1.550 -1.591 1.00 0.00 C ATOM 452 C LYS A 33 12.384 -2.343 -0.374 1.00 0.00 C ATOM 453 O LYS A 33 12.833 -3.467 -0.143 1.00 0.00 O ATOM 454 CB LYS A 33 14.289 -1.073 -1.380 1.00 0.00 C ATOM 455 CG LYS A 33 15.010 -0.725 -2.671 1.00 0.00 C ATOM 456 CD LYS A 33 14.882 0.753 -3.001 1.00 0.00 C ATOM 457 CE LYS A 33 16.038 1.554 -2.421 1.00 0.00 C ATOM 458 NZ LYS A 33 17.345 1.145 -3.005 1.00 0.00 N ATOM 0 H LYS A 33 12.434 0.494 -1.791 1.00 0.00 H new ATOM 0 HA LYS A 33 12.813 -2.202 -2.464 1.00 0.00 H new ATOM 0 HB2 LYS A 33 14.281 -0.198 -0.731 1.00 0.00 H new ATOM 0 HB3 LYS A 33 14.848 -1.851 -0.860 1.00 0.00 H new ATOM 0 HG2 LYS A 33 16.064 -0.989 -2.583 1.00 0.00 H new ATOM 0 HG3 LYS A 33 14.600 -1.318 -3.489 1.00 0.00 H new ATOM 0 HD2 LYS A 33 14.853 0.885 -4.083 1.00 0.00 H new ATOM 0 HD3 LYS A 33 13.940 1.135 -2.608 1.00 0.00 H new ATOM 0 HE2 LYS A 33 15.874 2.615 -2.607 1.00 0.00 H new ATOM 0 HE3 LYS A 33 16.066 1.420 -1.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 18.008 1.945 -2.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 17.733 0.347 -2.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 17.208 0.856 -3.995 1.00 0.00 H new ATOM 472 N LEU A 34 11.479 -1.753 0.400 1.00 0.00 N ATOM 473 CA LEU A 34 10.950 -2.406 1.592 1.00 0.00 C ATOM 474 C LEU A 34 9.832 -3.378 1.230 1.00 0.00 C ATOM 475 O LEU A 34 9.352 -4.132 2.077 1.00 0.00 O ATOM 476 CB LEU A 34 10.432 -1.361 2.582 1.00 0.00 C ATOM 477 CG LEU A 34 11.465 -0.360 3.103 1.00 0.00 C ATOM 478 CD1 LEU A 34 10.784 0.748 3.891 1.00 0.00 C ATOM 479 CD2 LEU A 34 12.506 -1.065 3.960 1.00 0.00 C ATOM 0 H LEU A 34 11.097 -0.824 0.223 1.00 0.00 H new ATOM 0 HA LEU A 34 11.759 -2.969 2.057 1.00 0.00 H new ATOM 0 HB2 LEU A 34 9.626 -0.805 2.104 1.00 0.00 H new ATOM 0 HB3 LEU A 34 9.998 -1.882 3.435 1.00 0.00 H new ATOM 0 HG LEU A 34 11.971 0.089 2.248 1.00 0.00 H new ATOM 0 HD11 LEU A 34 11.534 1.451 4.254 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.078 1.272 3.247 1.00 0.00 H new ATOM 0 HD13 LEU A 34 10.251 0.317 4.738 1.00 0.00 H new ATOM 0 HD21 LEU A 34 13.233 -0.338 4.322 1.00 0.00 H new ATOM 0 HD22 LEU A 34 12.016 -1.542 4.809 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.016 -1.822 3.364 1.00 0.00 H new ATOM 491 N HIS A 35 9.422 -3.357 -0.034 1.00 0.00 N ATOM 492 CA HIS A 35 8.362 -4.239 -0.509 1.00 0.00 C ATOM 493 C HIS A 35 8.916 -5.284 -1.472 1.00 0.00 C ATOM 494 O HIS A 35 8.493 -6.441 -1.461 1.00 0.00 O ATOM 495 CB HIS A 35 7.264 -3.426 -1.197 1.00 0.00 C ATOM 496 CG HIS A 35 6.375 -2.691 -0.241 1.00 0.00 C ATOM 497 ND1 HIS A 35 5.309 -3.284 0.402 1.00 0.00 N ATOM 498 CD2 HIS A 35 6.400 -1.405 0.180 1.00 0.00 C ATOM 499 CE1 HIS A 35 4.716 -2.393 1.177 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.358 -1.245 1.060 1.00 0.00 N ATOM 0 H HIS A 35 9.808 -2.739 -0.748 1.00 0.00 H new ATOM 0 HA HIS A 35 7.937 -4.754 0.353 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.726 -2.709 -1.876 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.655 -4.095 -1.806 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.023 -4.257 0.296 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.107 -0.646 -0.120 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.853 -2.573 1.800 1.00 0.00 H new ATOM 508 N THR A 36 9.865 -4.871 -2.306 1.00 0.00 N ATOM 509 CA THR A 36 10.476 -5.770 -3.277 1.00 0.00 C ATOM 510 C THR A 36 10.831 -7.108 -2.638 1.00 0.00 C ATOM 511 O THR A 36 10.889 -8.134 -3.315 1.00 0.00 O ATOM 512 CB THR A 36 11.746 -5.154 -3.892 1.00 0.00 C ATOM 513 OG1 THR A 36 12.549 -4.559 -2.867 1.00 0.00 O ATOM 514 CG2 THR A 36 11.389 -4.106 -4.936 1.00 0.00 C ATOM 0 H THR A 36 10.228 -3.918 -2.328 1.00 0.00 H new ATOM 0 HA THR A 36 9.741 -5.930 -4.066 1.00 0.00 H new ATOM 0 HB THR A 36 12.310 -5.950 -4.378 1.00 0.00 H new ATOM 0 HG1 THR A 36 13.355 -4.171 -3.267 1.00 0.00 H new ATOM 0 HG21 THR A 36 12.302 -3.685 -5.356 1.00 0.00 H new ATOM 0 HG22 THR A 36 10.804 -4.569 -5.731 1.00 0.00 H new ATOM 0 HG23 THR A 36 10.805 -3.312 -4.470 1.00 0.00 H new ATOM 522 N GLY A 37 11.069 -7.090 -1.330 1.00 0.00 N ATOM 523 CA GLY A 37 11.415 -8.309 -0.622 1.00 0.00 C ATOM 524 C GLY A 37 10.809 -8.365 0.766 1.00 0.00 C ATOM 525 O GLY A 37 11.512 -8.203 1.763 1.00 0.00 O ATOM 0 H GLY A 37 11.028 -6.253 -0.748 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.075 -9.169 -1.199 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.500 -8.385 -0.545 1.00 0.00 H new ATOM 529 N GLU A 38 9.501 -8.593 0.830 1.00 0.00 N ATOM 530 CA GLU A 38 8.801 -8.667 2.108 1.00 0.00 C ATOM 531 C GLU A 38 9.123 -9.973 2.829 1.00 0.00 C ATOM 532 O GLU A 38 9.671 -9.968 3.931 1.00 0.00 O ATOM 533 CB GLU A 38 7.291 -8.549 1.894 1.00 0.00 C ATOM 534 CG GLU A 38 6.552 -7.963 3.086 1.00 0.00 C ATOM 535 CD GLU A 38 6.647 -8.839 4.320 1.00 0.00 C ATOM 536 OE1 GLU A 38 7.691 -8.791 5.003 1.00 0.00 O ATOM 537 OE2 GLU A 38 5.678 -9.574 4.601 1.00 0.00 O ATOM 0 H GLU A 38 8.905 -8.730 0.013 1.00 0.00 H new ATOM 0 HA GLU A 38 9.139 -7.837 2.728 1.00 0.00 H new ATOM 0 HB2 GLU A 38 7.104 -7.926 1.019 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.885 -9.537 1.675 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.959 -6.978 3.312 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.503 -7.822 2.825 1.00 0.00 H new ATOM 544 N LYS A 39 8.777 -11.091 2.200 1.00 0.00 N ATOM 545 CA LYS A 39 9.028 -12.405 2.779 1.00 0.00 C ATOM 546 C LYS A 39 10.514 -12.598 3.064 1.00 0.00 C ATOM 547 O LYS A 39 11.378 -12.185 2.291 1.00 0.00 O ATOM 548 CB LYS A 39 8.532 -13.504 1.837 1.00 0.00 C ATOM 549 CG LYS A 39 9.213 -13.495 0.480 1.00 0.00 C ATOM 550 CD LYS A 39 8.482 -14.379 -0.517 1.00 0.00 C ATOM 551 CE LYS A 39 9.141 -14.337 -1.887 1.00 0.00 C ATOM 552 NZ LYS A 39 8.897 -13.042 -2.580 1.00 0.00 N ATOM 0 H LYS A 39 8.321 -11.113 1.288 1.00 0.00 H new ATOM 0 HA LYS A 39 8.483 -12.470 3.721 1.00 0.00 H new ATOM 0 HB2 LYS A 39 8.692 -14.474 2.308 1.00 0.00 H new ATOM 0 HB3 LYS A 39 7.457 -13.392 1.695 1.00 0.00 H new ATOM 0 HG2 LYS A 39 9.255 -12.474 0.100 1.00 0.00 H new ATOM 0 HG3 LYS A 39 10.242 -13.838 0.586 1.00 0.00 H new ATOM 0 HD2 LYS A 39 8.466 -15.406 -0.151 1.00 0.00 H new ATOM 0 HD3 LYS A 39 7.445 -14.054 -0.601 1.00 0.00 H new ATOM 0 HE2 LYS A 39 10.214 -14.494 -1.779 1.00 0.00 H new ATOM 0 HE3 LYS A 39 8.759 -15.154 -2.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 9.274 -13.090 -3.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 7.875 -12.855 -2.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 9.371 -12.276 -2.061 1.00 0.00 H new ATOM 566 N PRO A 40 10.820 -13.243 4.200 1.00 0.00 N ATOM 567 CA PRO A 40 12.202 -13.508 4.612 1.00 0.00 C ATOM 568 C PRO A 40 12.883 -14.544 3.724 1.00 0.00 C ATOM 569 O PRO A 40 12.231 -15.213 2.922 1.00 0.00 O ATOM 570 CB PRO A 40 12.051 -14.042 6.038 1.00 0.00 C ATOM 571 CG PRO A 40 10.677 -14.616 6.084 1.00 0.00 C ATOM 572 CD PRO A 40 9.841 -13.764 5.169 1.00 0.00 C ATOM 0 HA PRO A 40 12.827 -12.618 4.540 1.00 0.00 H new ATOM 0 HB2 PRO A 40 12.804 -14.799 6.259 1.00 0.00 H new ATOM 0 HB3 PRO A 40 12.173 -13.247 6.773 1.00 0.00 H new ATOM 0 HG2 PRO A 40 10.677 -15.656 5.757 1.00 0.00 H new ATOM 0 HG3 PRO A 40 10.282 -14.602 7.100 1.00 0.00 H new ATOM 0 HD2 PRO A 40 9.061 -14.346 4.679 1.00 0.00 H new ATOM 0 HD3 PRO A 40 9.345 -12.959 5.711 1.00 0.00 H new ATOM 580 N SER A 41 14.198 -14.673 3.874 1.00 0.00 N ATOM 581 CA SER A 41 14.967 -15.626 3.083 1.00 0.00 C ATOM 582 C SER A 41 16.052 -16.284 3.931 1.00 0.00 C ATOM 583 O SER A 41 16.310 -15.870 5.060 1.00 0.00 O ATOM 584 CB SER A 41 15.600 -14.927 1.878 1.00 0.00 C ATOM 585 OG SER A 41 14.610 -14.357 1.041 1.00 0.00 O ATOM 0 H SER A 41 14.752 -14.130 4.536 1.00 0.00 H new ATOM 0 HA SER A 41 14.286 -16.400 2.729 1.00 0.00 H new ATOM 0 HB2 SER A 41 16.282 -14.149 2.222 1.00 0.00 H new ATOM 0 HB3 SER A 41 16.194 -15.643 1.309 1.00 0.00 H new ATOM 0 HG SER A 41 15.040 -13.915 0.279 1.00 0.00 H new ATOM 591 N GLY A 42 16.684 -17.314 3.376 1.00 0.00 N ATOM 592 CA GLY A 42 17.733 -18.015 4.094 1.00 0.00 C ATOM 593 C GLY A 42 19.042 -17.252 4.098 1.00 0.00 C ATOM 594 O GLY A 42 19.077 -16.035 3.913 1.00 0.00 O ATOM 0 H GLY A 42 16.488 -17.675 2.442 1.00 0.00 H new ATOM 0 HA2 GLY A 42 17.413 -18.187 5.122 1.00 0.00 H new ATOM 0 HA3 GLY A 42 17.888 -18.994 3.640 1.00 0.00 H new ATOM 598 N PRO A 43 20.152 -17.974 4.313 1.00 0.00 N ATOM 599 CA PRO A 43 21.490 -17.377 4.346 1.00 0.00 C ATOM 600 C PRO A 43 21.948 -16.903 2.971 1.00 0.00 C ATOM 601 O PRO A 43 22.218 -17.711 2.083 1.00 0.00 O ATOM 602 CB PRO A 43 22.377 -18.523 4.839 1.00 0.00 C ATOM 603 CG PRO A 43 21.648 -19.762 4.447 1.00 0.00 C ATOM 604 CD PRO A 43 20.185 -19.428 4.540 1.00 0.00 C ATOM 0 HA PRO A 43 21.525 -16.490 4.978 1.00 0.00 H new ATOM 0 HB2 PRO A 43 23.365 -18.484 4.381 1.00 0.00 H new ATOM 0 HB3 PRO A 43 22.523 -18.474 5.918 1.00 0.00 H new ATOM 0 HG2 PRO A 43 21.915 -20.068 3.436 1.00 0.00 H new ATOM 0 HG3 PRO A 43 21.902 -20.590 5.108 1.00 0.00 H new ATOM 0 HD2 PRO A 43 19.602 -19.965 3.792 1.00 0.00 H new ATOM 0 HD3 PRO A 43 19.774 -19.692 5.514 1.00 0.00 H new ATOM 612 N SER A 44 22.034 -15.587 2.803 1.00 0.00 N ATOM 613 CA SER A 44 22.456 -15.005 1.534 1.00 0.00 C ATOM 614 C SER A 44 23.845 -14.386 1.656 1.00 0.00 C ATOM 615 O SER A 44 24.734 -14.664 0.851 1.00 0.00 O ATOM 616 CB SER A 44 21.452 -13.947 1.075 1.00 0.00 C ATOM 617 OG SER A 44 20.408 -14.530 0.314 1.00 0.00 O ATOM 0 H SER A 44 21.817 -14.904 3.529 1.00 0.00 H new ATOM 0 HA SER A 44 22.496 -15.803 0.792 1.00 0.00 H new ATOM 0 HB2 SER A 44 21.033 -13.438 1.943 1.00 0.00 H new ATOM 0 HB3 SER A 44 21.963 -13.191 0.478 1.00 0.00 H new ATOM 0 HG SER A 44 19.779 -13.833 0.034 1.00 0.00 H new ATOM 623 N SER A 45 24.024 -13.544 2.669 1.00 0.00 N ATOM 624 CA SER A 45 25.303 -12.881 2.896 1.00 0.00 C ATOM 625 C SER A 45 26.220 -13.748 3.753 1.00 0.00 C ATOM 626 O SER A 45 25.757 -14.526 4.586 1.00 0.00 O ATOM 627 CB SER A 45 25.086 -11.525 3.571 1.00 0.00 C ATOM 628 OG SER A 45 24.441 -11.676 4.824 1.00 0.00 O ATOM 0 H SER A 45 23.299 -13.305 3.346 1.00 0.00 H new ATOM 0 HA SER A 45 25.780 -12.725 1.928 1.00 0.00 H new ATOM 0 HB2 SER A 45 26.046 -11.027 3.710 1.00 0.00 H new ATOM 0 HB3 SER A 45 24.486 -10.885 2.924 1.00 0.00 H new ATOM 0 HG SER A 45 24.316 -10.795 5.236 1.00 0.00 H new ATOM 634 N GLY A 46 27.525 -13.606 3.543 1.00 0.00 N ATOM 635 CA GLY A 46 28.487 -14.381 4.303 1.00 0.00 C ATOM 636 C GLY A 46 28.233 -14.319 5.796 1.00 0.00 C ATOM 637 O GLY A 46 29.172 -14.079 6.554 1.00 0.00 O ATOM 0 H GLY A 46 27.933 -12.968 2.860 1.00 0.00 H new ATOM 0 HA2 GLY A 46 28.452 -15.420 3.975 1.00 0.00 H new ATOM 0 HA3 GLY A 46 29.492 -14.014 4.093 1.00 0.00 H new TER 641 GLY A 46 HETATM 642 ZN ZN A 200 5.017 0.755 0.792 1.00 0.00 ZN