USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 265 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 Single : A 1 GLU N :NH3+ 155:sc= -14.9! (180deg=-16.3!) USER MOD Single : A 4 SER OG : rot -64:sc= 1 USER MOD Single : A 10 ASN :FLIP amide:sc= -2.16! C(o=-4.4!,f=-2.2!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= -1.02 USER MOD Single : A 21 LYS NZ :NH3+ 159:sc= 0.349 (180deg=0.145) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= -2.58! USER MOD Single : A 33 ASN : amide:sc= -16.3! C(o=-16!,f=-32!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.349 USER MOD Single : A 42 ASN :FLIP amide:sc= -24.3! C(o=-39!,f=-24!) USER MOD Single : A 44 HIS : no HE2:sc= -67.3! C(o=-67!,f=-70!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 160:sc= 0.761 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 10.985 -5.469 0.776 1.00 0.00 N ATOM 2 CA GLU A 1 10.902 -4.235 0.013 1.00 0.00 C ATOM 3 C GLU A 1 11.026 -4.526 -1.483 1.00 0.00 C ATOM 4 O GLU A 1 11.572 -5.556 -1.876 1.00 0.00 O ATOM 5 CB GLU A 1 11.969 -3.237 0.467 1.00 0.00 C ATOM 6 CG GLU A 1 11.732 -2.801 1.914 1.00 0.00 C ATOM 7 CD GLU A 1 12.551 -1.554 2.254 1.00 0.00 C ATOM 8 OE1 GLU A 1 13.621 -1.336 1.665 1.00 0.00 O ATOM 9 OE2 GLU A 1 12.040 -0.796 3.164 1.00 0.00 O ATOM 0 H1 GLU A 1 11.320 -5.260 1.738 1.00 0.00 H new ATOM 0 H2 GLU A 1 10.045 -5.911 0.825 1.00 0.00 H new ATOM 0 H3 GLU A 1 11.649 -6.120 0.311 1.00 0.00 H new ATOM 0 HA GLU A 1 9.927 -3.783 0.196 1.00 0.00 H new ATOM 0 HB2 GLU A 1 12.957 -3.689 0.377 1.00 0.00 H new ATOM 0 HB3 GLU A 1 11.957 -2.364 -0.186 1.00 0.00 H new ATOM 0 HG2 GLU A 1 10.672 -2.597 2.067 1.00 0.00 H new ATOM 0 HG3 GLU A 1 12.001 -3.612 2.590 1.00 0.00 H new ATOM 15 N CYS A 2 10.510 -3.601 -2.280 1.00 0.00 N ATOM 16 CA CYS A 2 10.556 -3.746 -3.724 1.00 0.00 C ATOM 17 C CYS A 2 9.683 -4.940 -4.115 1.00 0.00 C ATOM 18 O CYS A 2 8.752 -4.799 -4.906 1.00 0.00 O ATOM 19 CB CYS A 2 11.992 -3.898 -4.232 1.00 0.00 C ATOM 20 SG CYS A 2 12.822 -2.329 -4.670 1.00 0.00 S ATOM 0 H CYS A 2 10.058 -2.748 -1.952 1.00 0.00 H new ATOM 0 HA CYS A 2 10.167 -2.843 -4.195 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.581 -4.403 -3.467 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.985 -4.546 -5.108 1.00 0.00 H new ATOM 24 N GLU A 3 10.014 -6.087 -3.543 1.00 0.00 N ATOM 25 CA GLU A 3 9.271 -7.304 -3.822 1.00 0.00 C ATOM 26 C GLU A 3 9.504 -8.334 -2.714 1.00 0.00 C ATOM 27 O GLU A 3 9.775 -9.501 -2.993 1.00 0.00 O ATOM 28 CB GLU A 3 9.649 -7.876 -5.189 1.00 0.00 C ATOM 29 CG GLU A 3 9.147 -6.974 -6.319 1.00 0.00 C ATOM 30 CD GLU A 3 9.202 -7.699 -7.665 1.00 0.00 C ATOM 31 OE1 GLU A 3 8.154 -7.939 -8.284 1.00 0.00 O ATOM 32 OE2 GLU A 3 10.386 -8.017 -8.066 1.00 0.00 O ATOM 0 H GLU A 3 10.787 -6.200 -2.887 1.00 0.00 H new ATOM 0 HA GLU A 3 8.209 -7.060 -3.848 1.00 0.00 H new ATOM 0 HB2 GLU A 3 10.732 -7.981 -5.256 1.00 0.00 H new ATOM 0 HB3 GLU A 3 9.225 -8.874 -5.300 1.00 0.00 H new ATOM 0 HG2 GLU A 3 8.124 -6.661 -6.112 1.00 0.00 H new ATOM 0 HG3 GLU A 3 9.754 -6.070 -6.364 1.00 0.00 H new ATOM 38 N SER A 4 9.388 -7.864 -1.480 1.00 0.00 N ATOM 39 CA SER A 4 9.583 -8.730 -0.329 1.00 0.00 C ATOM 40 C SER A 4 10.000 -7.898 0.886 1.00 0.00 C ATOM 41 O SER A 4 11.173 -7.881 1.257 1.00 0.00 O ATOM 42 CB SER A 4 10.630 -9.807 -0.620 1.00 0.00 C ATOM 43 OG SER A 4 11.236 -10.299 0.572 1.00 0.00 O ATOM 0 H SER A 4 9.162 -6.896 -1.252 1.00 0.00 H new ATOM 0 HA SER A 4 8.639 -9.230 -0.113 1.00 0.00 H new ATOM 0 HB2 SER A 4 10.161 -10.633 -1.156 1.00 0.00 H new ATOM 0 HB3 SER A 4 11.399 -9.397 -1.275 1.00 0.00 H new ATOM 0 HG SER A 4 11.736 -9.577 1.007 1.00 0.00 H new ATOM 48 N GLY A 5 9.017 -7.231 1.472 1.00 0.00 N ATOM 49 CA GLY A 5 9.268 -6.400 2.637 1.00 0.00 C ATOM 50 C GLY A 5 8.355 -5.172 2.641 1.00 0.00 C ATOM 51 O GLY A 5 8.552 -4.244 1.858 1.00 0.00 O ATOM 0 H GLY A 5 8.045 -7.249 1.162 1.00 0.00 H new ATOM 0 HA2 GLY A 5 9.106 -6.981 3.545 1.00 0.00 H new ATOM 0 HA3 GLY A 5 10.311 -6.083 2.644 1.00 0.00 H new ATOM 55 N PRO A 6 7.350 -5.207 3.557 1.00 0.00 N ATOM 56 CA PRO A 6 6.405 -4.109 3.674 1.00 0.00 C ATOM 57 C PRO A 6 7.045 -2.907 4.372 1.00 0.00 C ATOM 58 O PRO A 6 7.821 -3.072 5.312 1.00 0.00 O ATOM 59 CB PRO A 6 5.227 -4.684 4.442 1.00 0.00 C ATOM 60 CG PRO A 6 5.747 -5.936 5.127 1.00 0.00 C ATOM 61 CD PRO A 6 7.086 -6.289 4.501 1.00 0.00 C ATOM 0 HA PRO A 6 6.083 -3.726 2.706 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.850 -3.968 5.172 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.401 -4.920 3.771 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.859 -5.766 6.198 1.00 0.00 H new ATOM 0 HG3 PRO A 6 5.041 -6.758 5.007 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.870 -6.357 5.255 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.045 -7.254 3.996 1.00 0.00 H new ATOM 66 N CYS A 7 6.696 -1.726 3.886 1.00 0.00 N ATOM 67 CA CYS A 7 7.227 -0.497 4.451 1.00 0.00 C ATOM 68 C CYS A 7 8.258 0.074 3.476 1.00 0.00 C ATOM 69 O CYS A 7 9.413 0.285 3.842 1.00 0.00 O ATOM 70 CB CYS A 7 7.821 -0.725 5.842 1.00 0.00 C ATOM 71 SG CYS A 7 6.656 -1.417 7.071 1.00 0.00 S ATOM 0 H CYS A 7 6.052 -1.593 3.107 1.00 0.00 H new ATOM 0 HA CYS A 7 6.420 0.223 4.586 1.00 0.00 H new ATOM 0 HB2 CYS A 7 8.674 -1.398 5.752 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.203 0.224 6.218 1.00 0.00 H new ATOM 75 N CYS A 8 7.804 0.308 2.253 1.00 0.00 N ATOM 76 CA CYS A 8 8.673 0.851 1.224 1.00 0.00 C ATOM 77 C CYS A 8 7.870 0.960 -0.075 1.00 0.00 C ATOM 78 O CYS A 8 8.325 0.520 -1.129 1.00 0.00 O ATOM 79 CB CYS A 8 9.935 0.006 1.045 1.00 0.00 C ATOM 80 SG CYS A 8 9.733 -1.454 -0.040 1.00 0.00 S ATOM 0 H CYS A 8 6.845 0.131 1.952 1.00 0.00 H new ATOM 0 HA CYS A 8 9.018 1.841 1.521 1.00 0.00 H new ATOM 0 HB2 CYS A 8 10.724 0.638 0.637 1.00 0.00 H new ATOM 0 HB3 CYS A 8 10.272 -0.331 2.025 1.00 0.00 H new ATOM 84 N ARG A 9 6.688 1.547 0.046 1.00 0.00 N ATOM 85 CA ARG A 9 5.818 1.720 -1.105 1.00 0.00 C ATOM 86 C ARG A 9 6.493 1.178 -2.367 1.00 0.00 C ATOM 87 O ARG A 9 6.000 0.234 -2.982 1.00 0.00 O ATOM 88 CB ARG A 9 5.467 3.194 -1.315 1.00 0.00 C ATOM 89 CG ARG A 9 6.368 4.098 -0.470 1.00 0.00 C ATOM 90 CD ARG A 9 7.225 5.002 -1.359 1.00 0.00 C ATOM 91 NE ARG A 9 7.398 6.324 -0.718 1.00 0.00 N ATOM 92 CZ ARG A 9 7.868 7.418 -1.355 1.00 0.00 C ATOM 93 NH1 ARG A 9 8.217 7.356 -2.657 1.00 0.00 N ATOM 94 NH2 ARG A 9 7.982 8.550 -0.684 1.00 0.00 N ATOM 0 H ARG A 9 6.313 1.909 0.923 1.00 0.00 H new ATOM 0 HA ARG A 9 4.900 1.165 -0.913 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.574 3.450 -2.369 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.424 3.364 -1.050 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.756 4.709 0.194 1.00 0.00 H new ATOM 0 HG3 ARG A 9 7.012 3.487 0.162 1.00 0.00 H new ATOM 0 HD2 ARG A 9 8.198 4.541 -1.530 1.00 0.00 H new ATOM 0 HD3 ARG A 9 6.753 5.120 -2.334 1.00 0.00 H new ATOM 0 HE ARG A 9 7.147 6.415 0.266 1.00 0.00 H new ATOM 0 HH11 ARG A 9 8.127 6.478 -3.168 1.00 0.00 H new ATOM 0 HH12 ARG A 9 8.571 8.187 -3.130 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.717 8.588 0.300 1.00 0.00 H new ATOM 0 HH22 ARG A 9 8.335 9.386 -1.150 1.00 0.00 H new ATOM 104 N ASN A 10 7.610 1.801 -2.715 1.00 0.00 N ATOM 105 CA ASN A 10 8.357 1.392 -3.893 1.00 0.00 C ATOM 106 C ASN A 10 9.846 1.330 -3.550 1.00 0.00 C ATOM 107 O ASN A 10 10.687 1.773 -4.332 1.00 0.00 O ATOM 108 CB ASN A 10 8.177 2.395 -5.034 1.00 0.00 C ATOM 109 CG ASN A 10 9.177 3.547 -4.916 1.00 0.00 C ATOM 110 OD1 ASN A 10 8.944 4.364 -3.892 1.00 0.00 O flip ATOM 111 ND2 ASN A 10 10.102 3.684 -5.701 1.00 0.00 N flip ATOM 0 H ASN A 10 8.015 2.585 -2.203 1.00 0.00 H new ATOM 0 HA ASN A 10 7.985 0.417 -4.207 1.00 0.00 H new ATOM 0 HB2 ASN A 10 8.310 1.890 -5.991 1.00 0.00 H new ATOM 0 HB3 ASN A 10 7.161 2.788 -5.020 1.00 0.00 H new ATOM 0 HD21 ASN A 10 10.224 3.021 -6.466 1.00 0.00 H new ATOM 0 HD22 ASN A 10 10.753 4.462 -5.592 1.00 0.00 H new ATOM 117 N CYS A 11 10.129 0.778 -2.378 1.00 0.00 N ATOM 118 CA CYS A 11 11.503 0.651 -1.923 1.00 0.00 C ATOM 119 C CYS A 11 11.955 2.008 -1.377 1.00 0.00 C ATOM 120 O CYS A 11 13.121 2.377 -1.509 1.00 0.00 O ATOM 121 CB CYS A 11 12.424 0.147 -3.034 1.00 0.00 C ATOM 122 SG CYS A 11 11.590 -0.826 -4.340 1.00 0.00 S ATOM 0 H CYS A 11 9.430 0.414 -1.731 1.00 0.00 H new ATOM 0 HA CYS A 11 11.559 -0.096 -1.131 1.00 0.00 H new ATOM 0 HB2 CYS A 11 12.915 1.003 -3.496 1.00 0.00 H new ATOM 0 HB3 CYS A 11 13.207 -0.466 -2.588 1.00 0.00 H new ATOM 126 N LYS A 12 11.008 2.713 -0.777 1.00 0.00 N ATOM 127 CA LYS A 12 11.294 4.021 -0.212 1.00 0.00 C ATOM 128 C LYS A 12 10.454 4.221 1.051 1.00 0.00 C ATOM 129 O LYS A 12 10.929 4.786 2.034 1.00 0.00 O ATOM 130 CB LYS A 12 11.094 5.114 -1.264 1.00 0.00 C ATOM 131 CG LYS A 12 11.793 6.410 -0.847 1.00 0.00 C ATOM 132 CD LYS A 12 13.211 6.476 -1.418 1.00 0.00 C ATOM 133 CE LYS A 12 13.324 7.568 -2.483 1.00 0.00 C ATOM 134 NZ LYS A 12 14.738 7.953 -2.684 1.00 0.00 N ATOM 0 H LYS A 12 10.042 2.404 -0.670 1.00 0.00 H new ATOM 0 HA LYS A 12 12.340 4.087 0.087 1.00 0.00 H new ATOM 0 HB2 LYS A 12 11.487 4.777 -2.223 1.00 0.00 H new ATOM 0 HB3 LYS A 12 10.029 5.299 -1.403 1.00 0.00 H new ATOM 0 HG2 LYS A 12 11.216 7.267 -1.196 1.00 0.00 H new ATOM 0 HG3 LYS A 12 11.832 6.473 0.240 1.00 0.00 H new ATOM 0 HD2 LYS A 12 13.921 6.672 -0.615 1.00 0.00 H new ATOM 0 HD3 LYS A 12 13.477 5.512 -1.851 1.00 0.00 H new ATOM 0 HE2 LYS A 12 12.901 7.213 -3.423 1.00 0.00 H new ATOM 0 HE3 LYS A 12 12.743 8.440 -2.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 14.796 8.695 -3.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 15.131 8.312 -1.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 15.283 7.123 -2.993 1.00 0.00 H new ATOM 143 N PHE A 13 9.217 3.747 0.982 1.00 0.00 N ATOM 144 CA PHE A 13 8.307 3.867 2.107 1.00 0.00 C ATOM 145 C PHE A 13 7.678 5.261 2.157 1.00 0.00 C ATOM 146 O PHE A 13 8.387 6.266 2.142 1.00 0.00 O ATOM 147 CB PHE A 13 9.132 3.646 3.376 1.00 0.00 C ATOM 148 CG PHE A 13 8.309 3.185 4.581 1.00 0.00 C ATOM 149 CD1 PHE A 13 6.955 3.093 4.485 1.00 0.00 C ATOM 150 CD2 PHE A 13 8.931 2.868 5.748 1.00 0.00 C ATOM 151 CE1 PHE A 13 6.192 2.665 5.603 1.00 0.00 C ATOM 152 CE2 PHE A 13 8.168 2.440 6.866 1.00 0.00 C ATOM 153 CZ PHE A 13 6.814 2.348 6.770 1.00 0.00 C ATOM 0 H PHE A 13 8.825 3.280 0.164 1.00 0.00 H new ATOM 0 HA PHE A 13 7.502 3.138 2.014 1.00 0.00 H new ATOM 0 HB2 PHE A 13 9.904 2.904 3.171 1.00 0.00 H new ATOM 0 HB3 PHE A 13 9.643 4.575 3.631 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.461 3.346 3.559 1.00 0.00 H new ATOM 0 HD2 PHE A 13 10.006 2.942 5.824 1.00 0.00 H new ATOM 0 HE1 PHE A 13 5.117 2.591 5.527 1.00 0.00 H new ATOM 0 HE2 PHE A 13 8.662 2.187 7.792 1.00 0.00 H new ATOM 0 HZ PHE A 13 6.233 2.023 7.621 1.00 0.00 H new ATOM 162 N LEU A 14 6.355 5.277 2.217 1.00 0.00 N ATOM 163 CA LEU A 14 5.623 6.531 2.269 1.00 0.00 C ATOM 164 C LEU A 14 5.418 6.935 3.731 1.00 0.00 C ATOM 165 O LEU A 14 6.145 7.781 4.252 1.00 0.00 O ATOM 166 CB LEU A 14 4.321 6.424 1.473 1.00 0.00 C ATOM 167 CG LEU A 14 3.836 7.714 0.805 1.00 0.00 C ATOM 168 CD1 LEU A 14 4.024 8.916 1.733 1.00 0.00 C ATOM 169 CD2 LEU A 14 4.522 7.920 -0.547 1.00 0.00 C ATOM 0 H LEU A 14 5.770 4.441 2.231 1.00 0.00 H new ATOM 0 HA LEU A 14 6.196 7.327 1.794 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.451 5.665 0.701 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.538 6.068 2.142 1.00 0.00 H new ATOM 0 HG LEU A 14 2.767 7.620 0.614 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.672 9.819 1.235 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.454 8.761 2.649 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.081 9.025 1.977 1.00 0.00 H new ATOM 0 HD21 LEU A 14 4.161 8.843 -1.001 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.600 7.985 -0.402 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.294 7.079 -1.202 1.00 0.00 H new ATOM 180 N LYS A 15 4.427 6.313 4.351 1.00 0.00 N ATOM 181 CA LYS A 15 4.118 6.598 5.742 1.00 0.00 C ATOM 182 C LYS A 15 2.926 5.746 6.181 1.00 0.00 C ATOM 183 O LYS A 15 1.786 6.205 6.152 1.00 0.00 O ATOM 184 CB LYS A 15 3.909 8.100 5.947 1.00 0.00 C ATOM 185 CG LYS A 15 2.730 8.608 5.113 1.00 0.00 C ATOM 186 CD LYS A 15 1.778 9.450 5.965 1.00 0.00 C ATOM 187 CE LYS A 15 1.652 10.868 5.407 1.00 0.00 C ATOM 188 NZ LYS A 15 0.228 11.239 5.248 1.00 0.00 N ATOM 0 H LYS A 15 3.827 5.612 3.916 1.00 0.00 H new ATOM 0 HA LYS A 15 4.957 6.325 6.382 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.728 8.305 7.002 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.815 8.638 5.669 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.100 9.204 4.279 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.191 7.762 4.686 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.796 8.978 5.994 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.142 9.490 6.992 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.145 11.573 6.076 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.160 10.933 4.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.161 12.205 4.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.232 10.576 4.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.247 11.197 6.172 1.00 0.00 H new ATOM 197 N GLU A 16 3.232 4.519 6.576 1.00 0.00 N ATOM 198 CA GLU A 16 2.200 3.597 7.020 1.00 0.00 C ATOM 199 C GLU A 16 0.814 4.145 6.675 1.00 0.00 C ATOM 200 O GLU A 16 0.008 4.410 7.565 1.00 0.00 O ATOM 201 CB GLU A 16 2.321 3.319 8.519 1.00 0.00 C ATOM 202 CG GLU A 16 3.342 2.212 8.791 1.00 0.00 C ATOM 203 CD GLU A 16 3.351 1.824 10.271 1.00 0.00 C ATOM 204 OE1 GLU A 16 3.344 0.629 10.599 1.00 0.00 O ATOM 205 OE2 GLU A 16 3.366 2.817 11.095 1.00 0.00 O ATOM 0 H GLU A 16 4.179 4.142 6.598 1.00 0.00 H new ATOM 0 HA GLU A 16 2.336 2.651 6.496 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.620 4.230 9.038 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.349 3.028 8.918 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.106 1.338 8.184 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.335 2.548 8.494 1.00 0.00 H new ATOM 211 N GLY A 17 0.580 4.300 5.380 1.00 0.00 N ATOM 212 CA GLY A 17 -0.695 4.812 4.906 1.00 0.00 C ATOM 213 C GLY A 17 -0.609 5.219 3.434 1.00 0.00 C ATOM 214 O GLY A 17 -0.756 6.394 3.101 1.00 0.00 O ATOM 0 H GLY A 17 1.252 4.080 4.644 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.466 4.052 5.032 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.992 5.671 5.508 1.00 0.00 H new ATOM 218 N THR A 18 -0.372 4.224 2.591 1.00 0.00 N ATOM 219 CA THR A 18 -0.266 4.464 1.162 1.00 0.00 C ATOM 220 C THR A 18 -1.309 3.641 0.403 1.00 0.00 C ATOM 221 O THR A 18 -1.612 3.931 -0.753 1.00 0.00 O ATOM 222 CB THR A 18 1.173 4.160 0.737 1.00 0.00 C ATOM 223 OG1 THR A 18 1.914 4.227 1.953 1.00 0.00 O ATOM 224 CG2 THR A 18 1.775 5.269 -0.128 1.00 0.00 C ATOM 0 H THR A 18 -0.251 3.251 2.870 1.00 0.00 H new ATOM 0 HA THR A 18 -0.480 5.505 0.920 1.00 0.00 H new ATOM 0 HB THR A 18 1.199 3.218 0.189 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.859 4.041 1.771 1.00 0.00 H new ATOM 0 HG21 THR A 18 2.796 5.003 -0.402 1.00 0.00 H new ATOM 0 HG22 THR A 18 1.177 5.391 -1.031 1.00 0.00 H new ATOM 0 HG23 THR A 18 1.781 6.204 0.432 1.00 0.00 H new ATOM 232 N ILE A 19 -1.829 2.632 1.085 1.00 0.00 N ATOM 233 CA ILE A 19 -2.833 1.766 0.491 1.00 0.00 C ATOM 234 C ILE A 19 -2.442 1.458 -0.956 1.00 0.00 C ATOM 235 O ILE A 19 -2.221 2.372 -1.751 1.00 0.00 O ATOM 236 CB ILE A 19 -4.226 2.381 0.635 1.00 0.00 C ATOM 237 CG1 ILE A 19 -5.194 1.794 -0.395 1.00 0.00 C ATOM 238 CG2 ILE A 19 -4.162 3.908 0.554 1.00 0.00 C ATOM 239 CD1 ILE A 19 -5.682 2.870 -1.366 1.00 0.00 C ATOM 0 H ILE A 19 -1.574 2.394 2.044 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.876 0.814 1.020 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.611 2.126 1.622 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.700 0.996 -0.950 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.047 1.347 0.116 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -5.166 4.320 0.659 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.528 4.289 1.355 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -3.747 4.204 -0.410 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.368 2.425 -2.087 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -6.197 3.654 -0.811 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -4.829 3.298 -1.893 1.00 0.00 H new ATOM 250 N CYS A 20 -2.370 0.170 -1.256 1.00 0.00 N ATOM 251 CA CYS A 20 -2.010 -0.269 -2.593 1.00 0.00 C ATOM 252 C CYS A 20 -2.834 0.536 -3.601 1.00 0.00 C ATOM 253 O CYS A 20 -2.346 1.511 -4.170 1.00 0.00 O ATOM 254 CB CYS A 20 -2.209 -1.776 -2.767 1.00 0.00 C ATOM 255 SG CYS A 20 -2.753 -2.291 -4.437 1.00 0.00 S ATOM 0 H CYS A 20 -2.555 -0.585 -0.595 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.949 -0.087 -2.765 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.272 -2.281 -2.534 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.945 -2.117 -2.039 1.00 0.00 H new ATOM 259 N LYS A 21 -4.070 0.097 -3.791 1.00 0.00 N ATOM 260 CA LYS A 21 -4.967 0.764 -4.719 1.00 0.00 C ATOM 261 C LYS A 21 -6.379 0.785 -4.131 1.00 0.00 C ATOM 262 O LYS A 21 -7.076 -0.228 -4.142 1.00 0.00 O ATOM 263 CB LYS A 21 -4.886 0.113 -6.101 1.00 0.00 C ATOM 264 CG LYS A 21 -3.559 0.443 -6.787 1.00 0.00 C ATOM 265 CD LYS A 21 -3.568 -0.011 -8.248 1.00 0.00 C ATOM 266 CE LYS A 21 -2.719 -1.270 -8.436 1.00 0.00 C ATOM 267 NZ LYS A 21 -3.425 -2.455 -7.897 1.00 0.00 N ATOM 0 H LYS A 21 -4.471 -0.713 -3.318 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.666 1.802 -4.862 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.990 -0.968 -6.004 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -5.715 0.459 -6.719 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.377 1.517 -6.737 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.741 -0.044 -6.256 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.592 -0.208 -8.565 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.186 0.788 -8.883 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -2.505 -1.417 -9.495 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -1.761 -1.149 -7.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -3.035 -3.317 -8.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.298 -2.496 -6.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -4.439 -2.385 -8.118 1.00 0.00 H new ATOM 276 N ARG A 22 -6.760 1.952 -3.631 1.00 0.00 N ATOM 277 CA ARG A 22 -8.075 2.120 -3.039 1.00 0.00 C ATOM 278 C ARG A 22 -9.163 1.735 -4.046 1.00 0.00 C ATOM 279 O ARG A 22 -9.611 2.569 -4.830 1.00 0.00 O ATOM 280 CB ARG A 22 -8.297 3.565 -2.588 1.00 0.00 C ATOM 281 CG ARG A 22 -9.790 3.898 -2.529 1.00 0.00 C ATOM 282 CD ARG A 22 -10.393 3.476 -1.188 1.00 0.00 C ATOM 283 NE ARG A 22 -9.538 3.951 -0.077 1.00 0.00 N ATOM 284 CZ ARG A 22 -9.846 4.994 0.723 1.00 0.00 C ATOM 285 NH1 ARG A 22 -10.994 5.681 0.541 1.00 0.00 N ATOM 286 NH2 ARG A 22 -9.009 5.332 1.686 1.00 0.00 N ATOM 0 H ARG A 22 -6.179 2.791 -3.624 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.132 1.467 -2.168 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -7.848 3.716 -1.606 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.796 4.246 -3.276 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -9.934 4.969 -2.676 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -10.311 3.392 -3.342 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -11.397 3.887 -1.086 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -10.487 2.391 -1.147 1.00 0.00 H new ATOM 0 HE ARG A 22 -8.661 3.459 0.095 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -11.636 5.413 -0.205 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -11.219 6.468 1.150 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -8.144 4.808 1.817 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -9.227 6.118 2.299 1.00 0.00 H new ATOM 296 N ALA A 23 -9.555 0.470 -3.989 1.00 0.00 N ATOM 297 CA ALA A 23 -10.581 -0.036 -4.885 1.00 0.00 C ATOM 298 C ALA A 23 -11.956 0.406 -4.381 1.00 0.00 C ATOM 299 O ALA A 23 -12.892 0.547 -5.166 1.00 0.00 O ATOM 300 CB ALA A 23 -10.460 -1.558 -4.992 1.00 0.00 C ATOM 0 H ALA A 23 -9.181 -0.219 -3.337 1.00 0.00 H new ATOM 0 HA ALA A 23 -10.451 0.373 -5.887 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -11.230 -1.938 -5.664 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.476 -1.818 -5.383 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.588 -2.003 -4.005 1.00 0.00 H new ATOM 306 N ARG A 24 -12.033 0.613 -3.074 1.00 0.00 N ATOM 307 CA ARG A 24 -13.279 1.035 -2.456 1.00 0.00 C ATOM 308 C ARG A 24 -13.967 2.094 -3.321 1.00 0.00 C ATOM 309 O ARG A 24 -15.168 2.006 -3.576 1.00 0.00 O ATOM 310 CB ARG A 24 -13.033 1.608 -1.060 1.00 0.00 C ATOM 311 CG ARG A 24 -13.753 0.782 0.007 1.00 0.00 C ATOM 312 CD ARG A 24 -13.410 1.280 1.412 1.00 0.00 C ATOM 313 NE ARG A 24 -11.943 1.413 1.558 1.00 0.00 N ATOM 314 CZ ARG A 24 -11.339 2.047 2.586 1.00 0.00 C ATOM 315 NH1 ARG A 24 -12.072 2.614 3.568 1.00 0.00 N ATOM 316 NH2 ARG A 24 -10.021 2.105 2.616 1.00 0.00 N ATOM 0 H ARG A 24 -11.253 0.496 -2.427 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.921 0.159 -2.369 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -11.963 1.623 -0.853 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -13.380 2.641 -1.021 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.830 0.839 -0.150 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.472 -0.267 -0.089 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.890 2.241 1.593 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -13.796 0.585 2.158 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.351 1.000 0.837 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.090 2.565 3.537 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -11.607 3.091 4.341 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.474 1.675 1.870 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -9.549 2.580 3.385 1.00 0.00 H new ATOM 326 N GLY A 25 -13.178 3.070 -3.747 1.00 0.00 N ATOM 327 CA GLY A 25 -13.698 4.143 -4.577 1.00 0.00 C ATOM 328 C GLY A 25 -12.644 4.621 -5.577 1.00 0.00 C ATOM 329 O GLY A 25 -12.956 4.871 -6.741 1.00 0.00 O ATOM 0 H GLY A 25 -12.183 3.140 -3.533 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -14.582 3.798 -5.112 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -14.011 4.976 -3.947 1.00 0.00 H new ATOM 333 N ASP A 26 -11.417 4.732 -5.089 1.00 0.00 N ATOM 334 CA ASP A 26 -10.315 5.175 -5.926 1.00 0.00 C ATOM 335 C ASP A 26 -8.990 4.843 -5.237 1.00 0.00 C ATOM 336 O ASP A 26 -8.680 5.395 -4.182 1.00 0.00 O ATOM 337 CB ASP A 26 -10.366 6.688 -6.149 1.00 0.00 C ATOM 338 CG ASP A 26 -10.068 7.142 -7.580 1.00 0.00 C ATOM 339 OD1 ASP A 26 -9.046 7.792 -7.843 1.00 0.00 O ATOM 340 OD2 ASP A 26 -10.949 6.796 -8.456 1.00 0.00 O ATOM 0 H ASP A 26 -11.162 4.523 -4.124 1.00 0.00 H new ATOM 0 HA ASP A 26 -10.396 4.666 -6.886 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -11.356 7.048 -5.868 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -9.651 7.163 -5.477 1.00 0.00 H new ATOM 345 N ASP A 27 -8.245 3.942 -5.860 1.00 0.00 N ATOM 346 CA ASP A 27 -6.961 3.530 -5.320 1.00 0.00 C ATOM 347 C ASP A 27 -6.207 4.761 -4.812 1.00 0.00 C ATOM 348 O ASP A 27 -6.430 5.872 -5.292 1.00 0.00 O ATOM 349 CB ASP A 27 -6.102 2.859 -6.393 1.00 0.00 C ATOM 350 CG ASP A 27 -5.268 3.817 -7.247 1.00 0.00 C ATOM 351 OD1 ASP A 27 -5.775 4.430 -8.198 1.00 0.00 O ATOM 352 OD2 ASP A 27 -4.031 3.923 -6.897 1.00 0.00 O ATOM 0 H ASP A 27 -8.506 3.486 -6.734 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.147 2.822 -4.512 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.431 2.150 -5.909 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.753 2.283 -7.051 1.00 0.00 H new ATOM 357 N MET A 28 -5.330 4.522 -3.849 1.00 0.00 N ATOM 358 CA MET A 28 -4.542 5.598 -3.271 1.00 0.00 C ATOM 359 C MET A 28 -3.072 5.480 -3.677 1.00 0.00 C ATOM 360 O MET A 28 -2.672 5.980 -4.728 1.00 0.00 O ATOM 361 CB MET A 28 -4.656 5.552 -1.745 1.00 0.00 C ATOM 362 CG MET A 28 -6.085 5.853 -1.293 1.00 0.00 C ATOM 363 SD MET A 28 -6.524 7.528 -1.727 1.00 0.00 S ATOM 364 CE MET A 28 -6.187 8.347 -0.176 1.00 0.00 C ATOM 0 H MET A 28 -5.147 3.599 -3.454 1.00 0.00 H new ATOM 0 HA MET A 28 -4.928 6.547 -3.645 1.00 0.00 H new ATOM 0 HB2 MET A 28 -4.356 4.568 -1.384 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.971 6.276 -1.304 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.778 5.154 -1.761 1.00 0.00 H new ATOM 0 HG3 MET A 28 -6.171 5.714 -0.215 1.00 0.00 H new ATOM 0 HE1 MET A 28 -6.409 9.410 -0.270 1.00 0.00 H new ATOM 0 HE2 MET A 28 -6.810 7.914 0.607 1.00 0.00 H new ATOM 0 HE3 MET A 28 -5.136 8.217 0.083 1.00 0.00 H new ATOM 372 N ASP A 29 -2.307 4.816 -2.823 1.00 0.00 N ATOM 373 CA ASP A 29 -0.889 4.626 -3.080 1.00 0.00 C ATOM 374 C ASP A 29 -0.527 3.157 -2.857 1.00 0.00 C ATOM 375 O ASP A 29 -0.997 2.281 -3.582 1.00 0.00 O ATOM 376 CB ASP A 29 -0.039 5.472 -2.131 1.00 0.00 C ATOM 377 CG ASP A 29 -0.231 6.984 -2.262 1.00 0.00 C ATOM 378 OD1 ASP A 29 -0.576 7.492 -3.339 1.00 0.00 O ATOM 379 OD2 ASP A 29 -0.010 7.658 -1.185 1.00 0.00 O ATOM 0 H ASP A 29 -2.642 4.403 -1.953 1.00 0.00 H new ATOM 0 HA ASP A 29 -0.689 4.928 -4.108 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -0.267 5.180 -1.106 1.00 0.00 H new ATOM 0 HB3 ASP A 29 1.012 5.238 -2.303 1.00 0.00 H new ATOM 384 N ASP A 30 0.306 2.931 -1.851 1.00 0.00 N ATOM 385 CA ASP A 30 0.735 1.583 -1.524 1.00 0.00 C ATOM 386 C ASP A 30 1.680 1.631 -0.321 1.00 0.00 C ATOM 387 O ASP A 30 2.821 2.075 -0.442 1.00 0.00 O ATOM 388 CB ASP A 30 1.490 0.946 -2.693 1.00 0.00 C ATOM 389 CG ASP A 30 2.363 1.909 -3.500 1.00 0.00 C ATOM 390 OD1 ASP A 30 1.854 2.751 -4.256 1.00 0.00 O ATOM 391 OD2 ASP A 30 3.633 1.769 -3.327 1.00 0.00 O ATOM 0 H ASP A 30 0.695 3.659 -1.252 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.153 0.991 -1.303 1.00 0.00 H new ATOM 0 HB2 ASP A 30 2.120 0.146 -2.306 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.766 0.485 -3.365 1.00 0.00 H new ATOM 396 N TYR A 31 1.171 1.168 0.810 1.00 0.00 N ATOM 397 CA TYR A 31 1.954 1.154 2.033 1.00 0.00 C ATOM 398 C TYR A 31 2.314 -0.277 2.437 1.00 0.00 C ATOM 399 O TYR A 31 1.952 -1.230 1.748 1.00 0.00 O ATOM 400 CB TYR A 31 1.062 1.767 3.114 1.00 0.00 C ATOM 401 CG TYR A 31 0.573 0.765 4.161 1.00 0.00 C ATOM 402 CD1 TYR A 31 -0.299 -0.241 3.799 1.00 0.00 C ATOM 403 CD2 TYR A 31 1.004 0.866 5.468 1.00 0.00 C ATOM 404 CE1 TYR A 31 -0.759 -1.185 4.784 1.00 0.00 C ATOM 405 CE2 TYR A 31 0.545 -0.078 6.453 1.00 0.00 C ATOM 406 CZ TYR A 31 -0.315 -1.056 6.063 1.00 0.00 C ATOM 407 OH TYR A 31 -0.749 -1.949 6.993 1.00 0.00 O ATOM 0 H TYR A 31 0.225 0.799 0.905 1.00 0.00 H new ATOM 0 HA TYR A 31 2.885 1.705 1.898 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.613 2.562 3.617 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.198 2.230 2.638 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.637 -0.320 2.776 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.686 1.654 5.752 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.441 -1.977 4.513 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.876 -0.011 7.479 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.350 -1.736 7.862 1.00 0.00 H new ATOM 416 N CYS A 32 3.020 -0.384 3.554 1.00 0.00 N ATOM 417 CA CYS A 32 3.431 -1.684 4.058 1.00 0.00 C ATOM 418 C CYS A 32 2.337 -2.204 4.991 1.00 0.00 C ATOM 419 O CYS A 32 2.061 -1.602 6.028 1.00 0.00 O ATOM 420 CB CYS A 32 4.791 -1.614 4.754 1.00 0.00 C ATOM 421 SG CYS A 32 4.779 -0.776 6.382 1.00 0.00 S ATOM 0 H CYS A 32 3.318 0.408 4.124 1.00 0.00 H new ATOM 0 HA CYS A 32 3.557 -2.378 3.227 1.00 0.00 H new ATOM 0 HB2 CYS A 32 5.168 -2.628 4.886 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.492 -1.096 4.100 1.00 0.00 H new ATOM 425 N ASN A 33 1.744 -3.319 4.591 1.00 0.00 N ATOM 426 CA ASN A 33 0.686 -3.928 5.379 1.00 0.00 C ATOM 427 C ASN A 33 1.273 -5.060 6.224 1.00 0.00 C ATOM 428 O ASN A 33 0.546 -5.944 6.678 1.00 0.00 O ATOM 429 CB ASN A 33 -0.398 -4.525 4.479 1.00 0.00 C ATOM 430 CG ASN A 33 0.066 -5.844 3.859 1.00 0.00 C ATOM 431 OD1 ASN A 33 1.210 -6.251 3.989 1.00 0.00 O ATOM 432 ND2 ASN A 33 -0.880 -6.486 3.181 1.00 0.00 N ATOM 0 H ASN A 33 1.976 -3.817 3.731 1.00 0.00 H new ATOM 0 HA ASN A 33 0.247 -3.154 6.008 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -1.306 -4.692 5.059 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -0.650 -3.817 3.689 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -0.669 -7.376 2.730 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -1.817 -6.089 3.112 1.00 0.00 H new ATOM 438 N GLY A 34 2.584 -4.999 6.411 1.00 0.00 N ATOM 439 CA GLY A 34 3.276 -6.007 7.194 1.00 0.00 C ATOM 440 C GLY A 34 3.559 -7.254 6.354 1.00 0.00 C ATOM 441 O GLY A 34 4.094 -8.240 6.860 1.00 0.00 O ATOM 0 H GLY A 34 3.185 -4.266 6.033 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.213 -5.599 7.573 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.673 -6.277 8.061 1.00 0.00 H new ATOM 445 N LYS A 35 3.187 -7.171 5.085 1.00 0.00 N ATOM 446 CA LYS A 35 3.393 -8.281 4.171 1.00 0.00 C ATOM 447 C LYS A 35 4.410 -7.874 3.102 1.00 0.00 C ATOM 448 O LYS A 35 5.464 -8.496 2.974 1.00 0.00 O ATOM 449 CB LYS A 35 2.057 -8.758 3.597 1.00 0.00 C ATOM 450 CG LYS A 35 2.037 -10.282 3.447 1.00 0.00 C ATOM 451 CD LYS A 35 0.892 -10.728 2.537 1.00 0.00 C ATOM 452 CE LYS A 35 0.356 -12.097 2.959 1.00 0.00 C ATOM 453 NZ LYS A 35 0.758 -13.134 1.983 1.00 0.00 N ATOM 0 H LYS A 35 2.744 -6.352 4.668 1.00 0.00 H new ATOM 0 HA LYS A 35 3.811 -9.137 4.701 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.243 -8.443 4.250 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.886 -8.291 2.627 1.00 0.00 H new ATOM 0 HG2 LYS A 35 2.987 -10.623 3.036 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.929 -10.746 4.427 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.088 -9.993 2.571 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.239 -10.772 1.505 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.735 -12.354 3.948 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.731 -12.061 3.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.386 -14.057 2.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.375 -12.896 1.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.796 -13.179 1.932 1.00 0.00 H new ATOM 462 N THR A 36 4.059 -6.832 2.363 1.00 0.00 N ATOM 463 CA THR A 36 4.927 -6.334 1.310 1.00 0.00 C ATOM 464 C THR A 36 4.935 -4.805 1.303 1.00 0.00 C ATOM 465 O THR A 36 4.276 -4.173 2.128 1.00 0.00 O ATOM 466 CB THR A 36 4.464 -6.945 -0.013 1.00 0.00 C ATOM 467 OG1 THR A 36 4.055 -8.265 0.337 1.00 0.00 O ATOM 468 CG2 THR A 36 5.618 -7.161 -0.995 1.00 0.00 C ATOM 0 H THR A 36 3.185 -6.319 2.473 1.00 0.00 H new ATOM 0 HA THR A 36 5.962 -6.632 1.478 1.00 0.00 H new ATOM 0 HB THR A 36 3.716 -6.296 -0.469 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.738 -8.732 -0.464 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.234 -7.597 -1.917 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.092 -6.205 -1.215 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.351 -7.836 -0.553 1.00 0.00 H new ATOM 476 N CYS A 37 5.689 -4.253 0.364 1.00 0.00 N ATOM 477 CA CYS A 37 5.791 -2.809 0.239 1.00 0.00 C ATOM 478 C CYS A 37 5.500 -2.430 -1.214 1.00 0.00 C ATOM 479 O CYS A 37 6.144 -1.541 -1.769 1.00 0.00 O ATOM 480 CB CYS A 37 7.157 -2.296 0.700 1.00 0.00 C ATOM 481 SG CYS A 37 8.392 -2.094 -0.637 1.00 0.00 S ATOM 0 H CYS A 37 6.235 -4.780 -0.318 1.00 0.00 H new ATOM 0 HA CYS A 37 5.058 -2.333 0.891 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.020 -1.336 1.197 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.557 -2.986 1.443 1.00 0.00 H new ATOM 485 N ASP A 38 4.530 -3.125 -1.791 1.00 0.00 N ATOM 486 CA ASP A 38 4.145 -2.873 -3.169 1.00 0.00 C ATOM 487 C ASP A 38 2.915 -1.964 -3.193 1.00 0.00 C ATOM 488 O ASP A 38 2.897 -0.955 -3.896 1.00 0.00 O ATOM 489 CB ASP A 38 3.785 -4.175 -3.887 1.00 0.00 C ATOM 490 CG ASP A 38 4.978 -4.970 -4.421 1.00 0.00 C ATOM 491 OD1 ASP A 38 5.014 -6.206 -4.329 1.00 0.00 O ATOM 492 OD2 ASP A 38 5.912 -4.259 -4.956 1.00 0.00 O ATOM 0 H ASP A 38 3.999 -3.863 -1.328 1.00 0.00 H new ATOM 0 HA ASP A 38 4.989 -2.404 -3.674 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.224 -4.808 -3.200 1.00 0.00 H new ATOM 0 HB3 ASP A 38 3.121 -3.942 -4.719 1.00 0.00 H new ATOM 497 N CYS A 39 1.915 -2.355 -2.415 1.00 0.00 N ATOM 498 CA CYS A 39 0.683 -1.587 -2.338 1.00 0.00 C ATOM 499 C CYS A 39 -0.226 -2.243 -1.297 1.00 0.00 C ATOM 500 O CYS A 39 -1.447 -2.240 -1.445 1.00 0.00 O ATOM 501 CB CYS A 39 0.001 -1.475 -3.703 1.00 0.00 C ATOM 502 SG CYS A 39 -0.788 -3.017 -4.295 1.00 0.00 S ATOM 0 H CYS A 39 1.933 -3.193 -1.833 1.00 0.00 H new ATOM 0 HA CYS A 39 0.906 -0.565 -2.032 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.756 -0.692 -3.652 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.740 -1.156 -4.438 1.00 0.00 H new ATOM 506 N PRO A 40 0.421 -2.802 -0.240 1.00 0.00 N ATOM 507 CA PRO A 40 -0.317 -3.461 0.826 1.00 0.00 C ATOM 508 C PRO A 40 -0.992 -2.435 1.738 1.00 0.00 C ATOM 509 O PRO A 40 -0.400 -1.985 2.718 1.00 0.00 O ATOM 510 CB PRO A 40 0.714 -4.312 1.549 1.00 0.00 C ATOM 511 CG PRO A 40 2.069 -3.747 1.159 1.00 0.00 C ATOM 512 CD PRO A 40 1.866 -2.825 -0.032 1.00 0.00 C ATOM 0 HA PRO A 40 -1.134 -4.080 0.454 1.00 0.00 H new ATOM 0 HB2 PRO A 40 0.569 -4.268 2.628 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.629 -5.359 1.258 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.509 -3.201 1.993 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.759 -4.552 0.905 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.253 -1.826 0.170 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.387 -3.197 -0.914 1.00 0.00 H new ATOM 517 N ARG A 41 -2.223 -2.095 1.384 1.00 0.00 N ATOM 518 CA ARG A 41 -2.986 -1.132 2.158 1.00 0.00 C ATOM 519 C ARG A 41 -4.236 -0.701 1.389 1.00 0.00 C ATOM 520 O ARG A 41 -4.737 0.405 1.580 1.00 0.00 O ATOM 521 CB ARG A 41 -2.144 0.104 2.483 1.00 0.00 C ATOM 522 CG ARG A 41 -2.989 1.177 3.174 1.00 0.00 C ATOM 523 CD ARG A 41 -2.203 1.851 4.300 1.00 0.00 C ATOM 524 NE ARG A 41 -2.493 1.183 5.589 1.00 0.00 N ATOM 525 CZ ARG A 41 -3.453 1.580 6.450 1.00 0.00 C ATOM 526 NH1 ARG A 41 -4.227 2.650 6.166 1.00 0.00 N ATOM 527 NH2 ARG A 41 -3.625 0.909 7.573 1.00 0.00 N ATOM 0 H ARG A 41 -2.711 -2.470 0.570 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.279 -1.615 3.090 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.311 -0.178 3.127 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -1.716 0.508 1.566 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -3.301 1.925 2.445 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -3.896 0.727 3.577 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.135 1.803 4.088 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -2.469 2.906 4.360 1.00 0.00 H new ATOM 0 HE ARG A 41 -1.931 0.370 5.842 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -4.088 3.164 5.296 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -4.951 2.944 6.822 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -3.036 0.102 7.780 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -4.347 1.197 8.234 1.00 0.00 H new ATOM 537 N ASN A 42 -4.704 -1.598 0.534 1.00 0.00 N ATOM 538 CA ASN A 42 -5.886 -1.325 -0.266 1.00 0.00 C ATOM 539 C ASN A 42 -7.009 -2.276 0.152 1.00 0.00 C ATOM 540 O ASN A 42 -7.598 -2.955 -0.688 1.00 0.00 O ATOM 541 CB ASN A 42 -5.607 -1.549 -1.754 1.00 0.00 C ATOM 542 CG ASN A 42 -4.814 -2.838 -1.977 1.00 0.00 C ATOM 543 OD1 ASN A 42 -4.133 -3.245 -0.910 1.00 0.00 O flip ATOM 544 ND2 ASN A 42 -4.821 -3.425 -3.047 1.00 0.00 N flip ATOM 0 H ASN A 42 -4.286 -2.515 0.378 1.00 0.00 H new ATOM 0 HA ASN A 42 -6.171 -0.285 -0.104 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -6.549 -1.599 -2.300 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -5.050 -0.702 -2.154 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -5.366 -3.057 -3.827 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -4.282 -4.283 -3.161 1.00 0.00 H new ATOM 550 N PRO A 43 -7.281 -2.294 1.484 1.00 0.00 N ATOM 551 CA PRO A 43 -8.324 -3.150 2.024 1.00 0.00 C ATOM 552 C PRO A 43 -9.711 -2.584 1.714 1.00 0.00 C ATOM 553 O PRO A 43 -10.548 -2.457 2.606 1.00 0.00 O ATOM 554 CB PRO A 43 -8.035 -3.230 3.514 1.00 0.00 C ATOM 555 CG PRO A 43 -7.126 -2.052 3.827 1.00 0.00 C ATOM 556 CD PRO A 43 -6.605 -1.503 2.509 1.00 0.00 C ATOM 0 HA PRO A 43 -8.325 -4.145 1.578 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.956 -3.177 4.094 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.552 -4.174 3.768 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -7.672 -1.282 4.372 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.299 -2.367 4.463 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.833 -0.442 2.404 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.522 -1.605 2.438 1.00 0.00 H new ATOM 561 N HIS A 44 -9.913 -2.260 0.445 1.00 0.00 N ATOM 562 CA HIS A 44 -11.186 -1.711 0.006 1.00 0.00 C ATOM 563 C HIS A 44 -12.062 -2.833 -0.553 1.00 0.00 C ATOM 564 O HIS A 44 -12.147 -3.912 0.035 1.00 0.00 O ATOM 565 CB HIS A 44 -10.970 -0.574 -0.994 1.00 0.00 C ATOM 566 CG HIS A 44 -9.713 0.228 -0.752 1.00 0.00 C ATOM 567 ND1 HIS A 44 -8.850 -0.032 0.299 1.00 0.00 N ATOM 568 CD2 HIS A 44 -9.183 1.281 -1.436 1.00 0.00 C ATOM 569 CE1 HIS A 44 -7.850 0.836 0.241 1.00 0.00 C ATOM 570 NE2 HIS A 44 -8.058 1.648 -0.834 1.00 0.00 N ATOM 0 H HIS A 44 -9.217 -2.367 -0.293 1.00 0.00 H new ATOM 0 HA HIS A 44 -11.712 -1.275 0.856 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -10.934 -0.991 -2.000 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -11.829 0.096 -0.957 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -8.964 -0.766 0.998 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -9.606 1.739 -2.318 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -7.016 0.890 0.926 1.00 0.00 H new ATOM 577 N LYS A 45 -12.693 -2.542 -1.681 1.00 0.00 N ATOM 578 CA LYS A 45 -13.562 -3.513 -2.325 1.00 0.00 C ATOM 579 C LYS A 45 -13.076 -4.925 -1.993 1.00 0.00 C ATOM 580 O LYS A 45 -13.654 -5.601 -1.143 1.00 0.00 O ATOM 581 CB LYS A 45 -13.658 -3.233 -3.825 1.00 0.00 C ATOM 582 CG LYS A 45 -14.314 -1.877 -4.089 1.00 0.00 C ATOM 583 CD LYS A 45 -15.667 -2.048 -4.783 1.00 0.00 C ATOM 584 CE LYS A 45 -16.206 -0.702 -5.274 1.00 0.00 C ATOM 585 NZ LYS A 45 -17.521 -0.414 -4.660 1.00 0.00 N ATOM 0 H LYS A 45 -12.620 -1.648 -2.166 1.00 0.00 H new ATOM 0 HA LYS A 45 -14.579 -3.427 -1.942 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -12.661 -3.251 -4.266 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -14.235 -4.021 -4.309 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -14.449 -1.345 -3.147 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -13.658 -1.266 -4.709 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -15.564 -2.732 -5.626 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -16.380 -2.499 -4.092 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -15.501 0.091 -5.025 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -16.300 -0.716 -6.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -17.872 0.503 -5.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -18.196 -1.162 -4.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -17.421 -0.380 -3.625 1.00 0.00 H new ATOM 594 N GLY A 46 -12.017 -5.329 -2.680 1.00 0.00 N ATOM 595 CA GLY A 46 -11.446 -6.649 -2.470 1.00 0.00 C ATOM 596 C GLY A 46 -9.930 -6.629 -2.674 1.00 0.00 C ATOM 597 O GLY A 46 -9.323 -7.665 -2.941 1.00 0.00 O ATOM 0 H GLY A 46 -11.539 -4.765 -3.383 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -11.676 -6.993 -1.462 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -11.900 -7.360 -3.160 1.00 0.00 H new ATOM 601 N PRO A 47 -9.348 -5.408 -2.540 1.00 0.00 N ATOM 602 CA PRO A 47 -7.914 -5.239 -2.709 1.00 0.00 C ATOM 603 C PRO A 47 -7.154 -5.774 -1.494 1.00 0.00 C ATOM 604 O PRO A 47 -7.588 -6.734 -0.857 1.00 0.00 O ATOM 605 CB PRO A 47 -7.716 -3.748 -2.924 1.00 0.00 C ATOM 606 CG PRO A 47 -8.980 -3.081 -2.409 1.00 0.00 C ATOM 607 CD PRO A 47 -10.036 -4.159 -2.226 1.00 0.00 C ATOM 0 HA PRO A 47 -7.520 -5.805 -3.553 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -6.838 -3.389 -2.386 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -7.558 -3.523 -3.979 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -8.786 -2.573 -1.464 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -9.326 -2.324 -3.113 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -10.423 -4.165 -1.207 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -10.886 -3.997 -2.889 1.00 0.00 H new ATOM 612 N ALA A 48 -6.030 -5.132 -1.208 1.00 0.00 N ATOM 613 CA ALA A 48 -5.205 -5.531 -0.081 1.00 0.00 C ATOM 614 C ALA A 48 -3.953 -6.242 -0.598 1.00 0.00 C ATOM 615 O ALA A 48 -4.049 -7.192 -1.373 1.00 0.00 O ATOM 616 CB ALA A 48 -6.025 -6.409 0.867 1.00 0.00 C ATOM 0 H ALA A 48 -5.672 -4.338 -1.738 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.879 -4.658 0.484 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -5.406 -6.708 1.713 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -6.887 -5.848 1.229 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -6.367 -7.297 0.336 1.00 0.00 H new ATOM 622 N THR A 49 -2.806 -5.754 -0.147 1.00 0.00 N ATOM 623 CA THR A 49 -1.537 -6.331 -0.555 1.00 0.00 C ATOM 624 C THR A 49 -0.643 -6.570 0.665 1.00 0.00 C ATOM 625 O THR A 49 0.012 -7.606 0.765 1.00 0.00 O ATOM 626 CB THR A 49 -0.908 -5.402 -1.596 1.00 0.00 C ATOM 627 OG1 THR A 49 -1.430 -5.867 -2.837 1.00 0.00 O ATOM 628 CG2 THR A 49 0.603 -5.608 -1.728 1.00 0.00 C ATOM 0 H THR A 49 -2.730 -4.966 0.496 1.00 0.00 H new ATOM 0 HA THR A 49 -1.677 -7.310 -1.014 1.00 0.00 H new ATOM 0 HB THR A 49 -1.111 -4.366 -1.327 1.00 0.00 H new ATOM 0 HG1 THR A 49 -1.344 -5.162 -3.513 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.999 -4.925 -2.479 1.00 0.00 H new ATOM 0 HG22 THR A 49 1.082 -5.411 -0.769 1.00 0.00 H new ATOM 0 HG23 THR A 49 0.805 -6.636 -2.030 1.00 0.00 H new TER 636 THR A 49